Publications Prof. Dr. Stefan Grimme

2024 2023  2022  2021  2020  2019  2018  2017  2016  2015  2014  2013  2012  2011  2010


686. J. Guo, L. Jin, L. Xiao, M. Yan, J. Xiong, Z.-W. Qu, S. Grimme, and D. W. Stephan, Readily accessible chiral frustrated Lewis pair catalysts: Asymmetric hydrosilylation of imines and quinolines, Chem Catalysis, (2024), 4, 100959. DOI: 10.1016/j.checat.2024.100959
685. S. Höthker, A. Plato, S. Grimme, Z.-W. Qu, and A. Gansäuer, Stereoconvergent Approach to the Enantioselective Construction of α-Quaternary Alcohols by Radical Epoxide Allylation, Angew. Chem. Int. Ed., (2024), 63, e202405911. DOI: 10.1002/anie.202405911
684. L. Kunze, T. Froitzheim, A. Hansen, S. Grimme, and J.-M. Mewes, ∆DFT predicts inverted singlet-triplet gaps with chemical accuracy at a fraction of the cost of wavefunction-based approaches, ChemRxiv., (2024). DOI: 10.26434/chemrxiv-2024-v8mmt
683. H. Kim, D. Mandal, J. K. J. Ng, Z.-W. Qu, S. Grimme, and D. W. Stephan, Fluorination/Dearomatization of C6F5 Groups: An FLP Route to an Electrophilic Borane and Non-Coordinating Anions, Chem. Eur. J., (2024), e202401776. DOI: 10.1002/chem.202401776
682. M. de Wergifosse and S. Grimme, The eXact integral simplified time-dependent density functional theory (XsTD-DFT), J. Chem. Phys., (2024), 160, 204110. DOI: 10.1063/5.0206380
681. T. Rose and S. Grimme, mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals, Z. Naturforsch., (2024), 79(4)b, 191–200. DOI: 10.1515/znb-2023-0088
680. T. Gasevic, M. Bursch, Q. Ma, S. Grimme, H.-J. Werner, and A. Hansen, The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations, Phys. Chem. Chem. Phys., (2024), 26, 13884–13908. DOI: 10.1039/d3cp06217a
679. T. P. Gerasimova, A. A. Zagidullin, A. N. Nikolaeva, R. R. Fayzullin, A. M. Saitova, V. A. Miluykov, S. Grimme, and S. A. Katsyuba, Structural flexibility of favipiravir and its structural analogues in solutions: experimental and computational insight, Org. Biomol. Chem., (2024), 22, 3668-3683. DOI: 10.1039/d4ob00404c
678. P. Pracht, S. Grimme, C. Bannwarth, F. Bohle, S. Ehlert, G. Feldmann, J. Gorges, M. Müller, T. Neudecker, C. Plett, S. Spicher, P. Steinbach, P. A. Wesołowski, F. Zeller, CREST-A program for the exploration of low-energy molecular chemical space, J. Chem. Phys., (2024), 160, 114110. DOI: 10.1063/5.0197592
677. T. Gasevic, J. B. Kleine Büning, S. Grimme, and M. Bursch, Benchmark Study on the Calculation of 207Pb NMR Chemical Shifts , Inorg. Chem., (2024), 63, 5052–5064. DOI: 10.1021/acs.inorgchem.3c04539
676. C. Plett, M. Stahn, M. Bursch, J.-M. Mewes, and S. Grimme, Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO), J. Phys. Chem. Lett., (2024), 15, 2462–2469. DOI: 10.1021/acs.jpclett.3c03551
675. P. O. Dral, B. Hourahine, S. Grimme, Modern semiempirical electronic structure methods, J. Chem. Phys., (2024), 160, 040401. DOI: 10.1063/5.0196138
674. S. C. Rickert, S.-X. L. Luo, J. Bahr, J. Kohn, M. Xue, A. Hansen, S. Grimme, S.-S. Jester, T. M. Swager, and S. Höger, Flexible Phenanthracene Nanotubes for Explosive Detection, J. Am. Chem. Soc., (2024), 146, 2986–2996. DOI: 10.1021/jacs.3c08131
673. C. Hölzer, I. Gordiy, S. Grimme, and M. Bursch, Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes-The LnQM Data Set, J. Chem. Inf. Model., (2024), 64, 825−836. DOI: 10.1021/acs.jcim.3c01832
672. J. B. Kleine Büning, S. Grimme, and M. Bursch, Machine learning-based correction for spin–orbit coupling effects in NMR chemical shift calculations, Phys. Chem. Chem. Phys., (2024), 26, 4870–4884. DOI: 10.1039/D3CP05556F
671. H. Kim, A. Lough, Z.-W. Qu, S. Grimme, and D. W. Stephan, Addition and N=N bond cleavage of diazo-compounds by phosphino-phosphenium cations, Chem. Commun., (2024), 60, 1031–1034. DOI: 10.1039/D3CC05728C
670. Z.-W. Qu, H. Zhu, and S. Grimme, Mechanism of Borane-Catalyzed Oligomerization of Arylallenes and Arylacetylenes, Eur. J. Org. Chem., (2024), 27, e202300839. DOI: 10.1002/ejoc.202300839
669. Z.-W. Qu, H. Zhu, and S. Grimme, Reactivity of Frustrated Lewis Pair: Carbocation versus Radical Intermediates, Chem. Eur. J., (2024), e202303901. DOI: 10.1002/chem.202303901
668. T. Gasevic, M. Bamberg, J. Wicke, M. Bolte, A. Virovets, H.-W. Lerner, S. Grimme, A. Hansen, M. Wagner, M. Bursch, Confined Lewis Pairs: Investigation of the X→Si20 Interaction in Halogen-Encapsulating Silafulleranes, Angew. Chem. Int. Ed., (2024), e202314238. DOI: 10.1002/anie.202314238
667. V. Bedi, D. Mandal, Z. Hussain, S.-M. Chen, Y. Wu, Z.-W. Qu, S. Grimme, and D. W. Stephan, The impact of Lewis acid variation on reactions with di-tert-butyl diazo diesters, Dalton Trans., (2024), 53, 439–443. DOI: 10.1039/d3dt03506a
666. C. Plett, S. Grimme, A. Hansen, Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules, J Comput Chem., (2024), 45, 419–429. DOI: 10.1002/jcc.27248



665. V. A. Mamedov, V. R. Galimullina, Z.-W. Qu, H. Zhu, V. V. Syakaev, L. R. Shamsutdinova, M. A. Sergeev, I. K. Rizvanov, A. T. Gubaidullin, O. G. Sinyashin, and S. Grimme, AlCl3-Promoted Intramolecular Indolinone-Quinolone Rearrangement of Spiro[indoline-3,2′-quinoxaline]-2,3′-diones: Easy Access to Quinolino[3,4-b]quinoxalin-6-ones, J. Org. Chem., (2024), 89, 898–917. DOI: 10.1021/acs.joc.3c01906
664. M. Bursch, S. Grimme, and A. Hansen, Influence of Steric and Dispersion Interactions on the Thermochemistry of Crowded (Fluoro)alkyl Compounds, Acc. Chem. Res., (2024), 57, 153–163. DOI: 10.1021/acs.accounts.3c00634
663. V. A. Mamedov, L. V. Mustakimova, Z.-W. Qu, H. Zhu, V. V. Syakaev, V. R. Galimullina, L. R. Shamsutdinova, I. K. Rizvanov, A. T. Gubaidullin, O. G. Sinyashin, and S. Grimme, Divergent Synthesis of 3-(Indol-2-yl)quinoxalin-2-ones and 4-(Benzimidazol-2-yl)-3-methyl(aryl)cinnolines via Polyphosphoric Acid (PPA)-Mediated Intramolecular Rearrangements of 3-(Methyl/aryl(2-phenylhydrazono)methyl)quinoxalin-2-ones, J. Org. Chem., (2023), 88, 16864–16890. DOI: 10.1021/acs.joc.3c01626
662. H. Neugebauer, P. Pinski, S. Grimme, F. Neese, M. Bursch, Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT, J. Chem. Theory Comput., (2023), 19, 7695–7703. DOI: 10.1021/acs.jctc.3c00896
661. L. Wittmann, H. Neugebauer, S. Grimme, and M. Bursch, Dispersion-corrected r2SCAN based double-hybrid functionals, J. Chem. Phys., (2023), 159, 224103. DOI: 10.1063/5.0174988
660. Z. Zhang, D. Slak, T. Krebs, M. Leuschner, N. Schmickler, E. Kuchuk, J. Schmidt, L. I. Domenianni, J. B. Kleine Büning, S. Grimme, P. Vöhringer, and A. Gansäuer, A Chiral Titanocene Complex as Regiodivergent Photoredox Catalyst: Synthetic Scope and Mechanism of Catalyst Generation, J. Am. Chem. Soc., (2023), 145, 26667−26677. DOI: 10.1021/jacs.3c08029
659. M. Friede, S. Ehlert, S. Grimme, and J.-M. Mewes, Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends, J. Chem. Theory Comput., (2023), 19, 8097−8107. DOI: 10.1021/acs.jctc.3c00717
658. M. Müller, A. Hansen, and S. Grimme, An atom-in-molecule adaptive polarized valence single-ζ atomic orbital basis for electronic structure calculations, J. Chem. Phys., (2023), 159, 164108. DOI: 10.1063/5.0172373
657. D. Kalle, J. Bahr, T. J. Keller, J. B. Kleine Büning, S. Grimme,M. Bursch, S.-S. Jester, and S. Höger, Modular Bicyclophane-Based Molecular Platforms, Chem. Eur. J., (2023), 29, e202302662. DOI: 10.1002/chem.202302662
656. J. H. W. LaFortune, A. Swidan, J. S. Ovens, Z.-W. Qu, S. Grimme, M. A. Land, and C. L. B. Macdonald, PI and PIII Ions Supported by BZIMPY Ligands, Chem. Eur. J., (2023), 29, e202302558. DOI: 10.1002/chem.202302558
655. J. T. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential, J. Chem. Phys., (2023), 159, 144106. DOI: 10.1063/5.0167484
654. B. Goel, H. Neugebauer, A. I. VanderWeide, P. Sánchez, R. A. Lalancette, S. Grimme, A. Hansen, and D. E. Prokopchuk, Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Fe(CpN3) Complexes, ACS Catal., (2023), 13, 13650−13662. DOI: 10.1021/acscatal.3c02911
653. H. Kim, Z.-W. Qu, S. Grimme, N. Al-Zuhaika, and D. W. Stephan, Phosphino-Phosphination Reactions: Frustrated Lewis Pair Reactivity of Phosphino-Phosphonium Cations with Alkynes, Angew. Chem. Int. Ed., (2023), 62, e2023125. DOI: 10.1002/anie.202312587
652. D. Mandal, Z.-W. Qu, S. Grimme, and D. W. Stephan, Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry, Chem. Commun., (2023), 59, 10508−10511. DOI: 10.1039/d3cc02684a
651. H. Neugebauer, B. Bädorf, S. Ehlert, A. Hansen, S. Grimme, High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods, J Comput Chem., (2023), 44, 2120−2129. DOI: 10.1002/jcc.27185
650. B. Wolff, Z.-W. Qu, S. Grimme, and M. Oestreich, Stereoselectivity Discrimination of the Enantiotopic Faces of Structurally Unbiased Carbenium Ions Employing a Cyclohexadiene-Based Chiral Hydride Source, Angew. Chem. Int. Ed., (2023), 62, e2023052. DOI: 10.1002/anie.202305295
649. M. Stahn, S. Ehlert, and S. Grimme, Extended Conductor-like Polarizable Continuum Solvation Model (CPCM-X) for Semiempirical Methods, J. Phys. Chem. A, (2023), 127, 7036−7043. DOI: 10.1021/acs.jpca.3c04382
648. J. T. Kohn, H. Li, A. M. Evans, J.-L. Brédas, and S. Grimme, Quantum Chemistry Insight into the Multifaceted Structural Properties of Two-Dimensional Covalent Organic Frameworks, Chem. Mater., (2023), 35, 2820−2826. DOI: 10.1021/acs.chemmater.2c03555
647. B. Wolff, Z.-W. Qu, S. Grimme, and M. Oestreich, Discrimination of the Enantiotopic Faces of Structurally Unbiased Carbenium Ions Employing a Cyclohexadiene-Based Chiral Hydride Source, Angew. Chem. Int. Ed., (2023), 62, e202305295. DOI: 10.1002/anie.202305295
646. S. Li, H. Zhu, L. Li, W. Chen, J. Jiang, Z.-W. Qu, S. Grimme, and Y.-Q. Zhang, A Nuclearity-Dependent Enantiodivergent Epoxide Opening via Enthalpy-Controlled Mononuclear and Entropy-Controlled Dinuclear (Salen)Titanium Catalysis, Angew. Chem. Int. Ed., (2023), e202309525. DOI: 10.1002/anie.202309525
645. B. Sieland, M. Stahn, R. Schoch, C. Daniliuc, S. Spicher, S. Grimme, A. Hansen, and J. Paradies, Dispersion Energy-Stabilized Boron and Phosphorus Lewis Pairs, Angew. Chem. Int. Ed., (2023), e202308752. DOI: 10.1002/anie.202308752
644. Z. Hussain, Y.-A. Luo, Y. Wu, Z.-W. Qu, S. Grimme, and D. W. Stephan, Diazene Chemistry: Metal-Free Models of N2 Reduction Intermediates, J. Am. Chem. Soc. 2023, (2023), 145, 7101−7106. DOI: 10.1021/jacs.3c01887
643. W.‑U. Palm, N. Schmidt, M. Stahn, and S. Grimme, A kinetic study of the photolysis of sulfamethoxazole with special emphasis on the photoisomer, Photochem Photobiol Sci, (2023), 22, 615−630. DOI: 10.1007/s43630-022-00340-x
642. Q. Liang, Y. Zeng, P. A. Mendez Ocampo, H. Zhu, Z.-W. Qu, S. Grimme, and D. Song, [4+1] cyclization of a-diazo esters and mesoionic N-heterocyclic olefins, Chem. Commun., (2023), 59, 4770−4773. DOI: 10.1039/d3cc01139a
641. W. Zou, M. Bursch, K. L. Mears, C. R. Stennett, P. Yu, J. C. Fettinger, S. Grimme, and P. P. Power, London Dispersion Effects in a Distannene/Tristannane Equilibrium: Energies of their Interconversion and the Suppression of the Monomeric Stannylene Intermediate, Angew. Chem. Int. Ed., (2023), 62, e202301919. DOI: 10.1002/anie.202301919
640. Z. Hussain, Y.-A. Luo, Y Wu, Z.-W. Qu, S. Grimme and D. W. Stephan, Reactivity of frustrated Lewis pairs with BOC protected diazocarboxylates: FLP capture of diazene, Chem. Commun., (2023), 59, 6191−6194. DOI: 10.1039/d3cc01571h
639. M. Bamberg, T. Gasevic, M. Bolte, A. Virovets, H.-W. Lerner, S. Grimme, M. Bursch, and M. Wagner, Brominated [20]silafulleranes: pushing the limits of steric loading, Chem. Commun., (2023), 59, 7459−7462. DOI: 10.1039/d3cc02142d
638. J. B. Kleine Büning and S. Grimme, Computation of CCSD(T)-Quality NMR Chemical Shifts via Δ‑Machine Learning from DFT, J. Chem. Theory Comput., (2023), 19, 3601−3615. DOI: 10.1021/acs.jctc.3c00165
637. T. Salthammer, U. Hohm, M. Stahn, and S. Grimme, Proton-transfer rate constants for the determination of organic indoor air pollutants by online mass spectrometry, RSC Adv., (2023), 13, 17856−17868. DOI: 10.1039/d3ra01705b
636. M. Bamberg, T. Gasevic, M. Bolte, A. Virovets, H.-W. Lerner, S. Grimme, M. Bursch, and M. Wagner,Regioselective Derivatization of Silylated [20]Silafulleranes, J. Am. Chem. Soc., (2023), 145, 11440−11448. DOI: 10.1021/jacs.3c03270
635. C. Plett, A. Katbashev, S. Ehlert, S. Grimme, and M. Bursch,ONIOM meets xtb: efficient, accurate, and robust multi-layer simulations across the periodic table, Phys. Chem. Chem. Phys., (2023), 25, 17860−17868. DOI: 10.1039/d3cp02178e
634. H. Neugebauer, B. Bädorf, S. Ehlert, A. Hansen , S. Grimme,High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods, J Comput Chem., (2023), 44, 2120−2129. DOI: 10.1002/jcc.27185
633. J. Gorges, B. Bädorf, S. Grimme, A. Hansen, Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes, Synlett, (2023), 34, 1135−1146. DOI: 10.1055/s-0042-1753141
632. Z.-W. Qu, H. Zhu, R. Streubel, and S. Grimme, Organo-Group 2 Metal-Mediated Nucleophilic Alkylation of Benzene: Crucial Role of Strong Cation−π Interaction, ACS Catal., (2023), 13, 1686−1692. DOI: 10.1021/acscatal.2c05755
631. S. Ghosh, Z.-W. Qu, S. Roy, S. Grimme, and I. Chatterjee, Photoredox Catalyzed Single C−F Bond Activation of Trifluoromethyl Ketones: A Solvent Controlled Divergent Access of gem-Difluoromethylene Containing Scaffolds, Chem. Eur. J., (2023), 29, e202203428 . DOI: 10.1002/chem.202203428
630. H. Zhu, Z.-W. Qu, S. Grimme, P. C. Brehm, and R. Streubel, Design of transition metal complexes containing a P–E radical motif, Dalton Trans., (2023), 52, 2356−2362. DOI: 10.1039/d2dt04149a
629. E. Bartalucci, A. A. Malär, A. Mehnert, J. B. Kleine Büning, L. Günzel, M. Icker, M. Börner, C. Wiebeler, B. H. Meier, S. Grimme, B. Kersting, T. Wiegand, Probing a Hydrogen-π Interaction Involving a Trapped Water Molecule in the Solid State, Angew. Chem. Int. Ed., (2023), 62, e202217725 . DOI: 10.1002/anie.202217725
628. S. Grimme, M. Müller, and A. Hansen, A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd -block elements up to Z=86, J. Chem. Phys., (2023), 158, 124111 . DOI: 10.1063/5.0137838
627. A. McSloy, G. Fan, W. Sun, C. Hölzer, M. Friede, S. Ehlert, N.-E. Schütte, S. Grimme, T. Frauenheim, and B. Aradi, TBMaLT, a flexible toolkit for combining tight-binding and machine learning, J. Chem. Phys., (2023), 158, 034801. DOI: 10.1063/5.0132892
626. C. Plett and S. Grimme, Automated and Efficient Generation of General Molecular Aggregate Structures, Angew. Chem. Int. Ed., (2023), 62, e202214477. DOI: 10.1002/anie.202214477
625. Z.-W. Qu, H. Zhu, and S. Grimme, Calcium Hydride Cation Dimer Catalyzed Hydrogenation of Unactivated 1-Alkenes and H2 Isotope Exchange: Competitive Ca−H−Ca Bridges and Terminal Ca−H Bonds, Chem. Eur. J., (2023), 29, e202202602. DOI: 10.1002/chem.202202602
624. M. Müller, A. Hansen, and S. Grimme, ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set, J. Chem. Phys., (2023), 158, 014103. DOI: 10.1063/5.0133026
623. J. Kohn, M. Bursch, A. Hansen, S. Grimme, Computational study of ground-state properties of μ2-bridged group 14 porphyrinic sandwich complexes, J Comput Chem. (2023), 44, 229−239. DOI: 10.1002/jcc.26870



622. J. Koopman and S. Grimme, Calculation of Mass Spectra with the QCxMS Method for Negatively and Multiply Charged Molecules, J. Am. Soc. Mass Spectrom., (2022), 33, 2226−2242. DOI: 10.1021/jasms.2c00209
621. A. M. Teale, T. Helgaker, A. Savin et al, DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science, Phys. Chem. Chem. Phys., (2022), 24, 28700−28781. DOI: 10.1039/d2cp02827a
620. D. S. Tresp, H. Neugebauer, S. Grimme, A. Hansen, and D. E. Prokopchuk, Electronic Effects of Aminoindenyl Ligands Coordinated to Manganese: Structures and Properties of a Mn0 Metalloradical and Bimetallic Mn−I/MnI Adduct, Organometallics, (2022), 41, 3055−3063. DOI: 10.1021/acs.organomet.2c00463
619. N. Fleck, R. M. Thomas, M. Müller, S. Grimme, and B. H. Lipshutz, An environmentally responsible route to tezacaftor, a drug for treatment of cystic fibrosis prepared in water via ppm Au catalysis as entry to 2-substituted indoles, Green Chem., (2022), 24, 6517−6523. DOI: 10.1039/d2gc01828d
618. T. Froitzheim, S. Grimme, and J.-M. Mewes, Either Accurate Singlet−Triplet Gaps or Excited-State Structures: Testing and Understanding the Performance of TD-DFT for TADF Emitters, J. Chem. Theory Comput., (2022), 18, 7702−7713. DOI: 10.1021/acs.jctc.2c00905
617. H. Zhu, Z.-W. Qu, and S. Grimme, Origin of the Ligand Ring-Size Effect on the Catalytic Activity of Cationic Calcium Hydride Dimers in the Hydrogenation of Unactivated 1-Alkenes, ChemistryOpen, (2022), 11, e202200240. DOI: 10.1002/open.202200240
616. J. Gorges, S. Grimme, and A. Hansen, Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set, Phys. Chem. Chem. Phys., (2022), 24, 28831−28843. DOI: 10.1039/d2cp04049b
615. M. Thiele, T. Rose, M. Lõkov, S. Stadtfeld, S. Tshepelevitsh, E. Parman, K. Opara, C. Wölper, I. Leito, S. Grimme, and J. Niemeyer, Multifunctional Organocatalysts - Singly-Linked and Macrocyclic ChemCatChem, (2020), 12, 5369−5373. DOI: 10.1002/cctc.202000981eBisphosphoric Acids for Asymmetric Phase-Transfer and Brønsted-Acid Catalysis, Chem. Eur. J., (2022), e202202953. DOI: 10.1002/chem.202202953
614. T. Xin, M. B. Geeson, H. Zhu, Z.-W. Qu, S. Grimme, and C. C. Cummins, Synthesis of phosphiranes via organoiron-catalyzed phosphinidene transfer to electron-deficient olefins, Chem. Sci., (2022), 13, 12696−12702. DOI: 10.1039/d2sc05011k
613. M. Stahn, S. Grimme, T. Salthammer, U. Hohm, and W.-U. Palm, Quantum chemical calculation of the vapor pressure of volatile and semi volatile organic compounds, Environ. Sci.: Processes Impacts, (2022), 24, 2153−2166. DOI: 10.1039/d2em00271j
612. M. de Wergifosse, P. Beaujean, and S. Grimme, Ultrafast Evaluation of Two-Photon Absorption with Simplified Time-Dependent Density Functional Theory, J. Phys. Chem. A, (2022), 126, 7534−7547. DOI: 10.1021/acs.jpca.2c02395
611. Z.-W. Qu, H. Zhu, R. Streubel, and S. Grimme, C−H Deprotonation and C=C Hydrogenation of N-Heterocyclic Olefin with Calcium Hydride Complexes: Cooperative Ca−H−Ca Bridge versus Terminal C−H bond, ChemCatChem, (2022), 14, e202200508. DOI: 10.1002/cctc.202200508
610. M. Bursch, J.-M. Mewes, A. Hansen, and S. Grimme, Best-Practice DFT Protocols for Basic Molecular Computational Chemistry, Angew. Chem. Int. Ed., (2022), 61, e202205735. DOI: 10.1002/anie.202205735
609. Z.-W. Qu, H. Zhu, R. Streubel, and S. Grimme, Catalytic Isomerization of Unprotected Mesoionic N-Heterocyclic Olefins and Their Lewis Adducts, Eur. J. Org. Chem., (2022), e202200539. DOI: 10.1002/ejoc.202200539
608. D. Mandal, T. Chen, Z.-W. Qu, S. Grimme, and D. W. Stephan, Reactions of Diethylazo-Dicarboxylate with Frustrated Lewis Pairs, Chem. Eur. J.,(2022), 28, e202201701. DOI: 10.1002/chem.202201701
607. D. Mandal, T. Chen, Z.-W. Qu, S. Grimme, and D. W. Stephan, Reactions of Frustrated Lewis Pairs with Chloro-Diazirines: Cleavage of N=N Double Bonds, Angew. Chem. Int. Ed.,(2022), 61, e202209241. DOI: 10.1002/anie.202209241
606. T. Gasevic, J. B. Stückrath, S. Grimme, and M. Bursch, Optimization of the r2SCAN-3c Composit Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets , J. Phys. Chem. A, (2022), 126, 3826−3838. DOI: 10.1021/acs.jpca.2c02951
605. Z.-W. Qu, H. Zhu, R. Streubel and S. Grimme, Catalyst-free CO2 hydrogenation with BH3NH3 in water: DFT mechanistic insights, Phys. Chem. Chem. Phys., (2022), 24, 14159−14164. DOI: 10.1039/d2cp00590e
604. R. Schnegotzki, J. Koopman, S. Grimme, and R. D. Süssmuth, Quantum Chemistry-based Molecular Dynamics Simulations as a Tool for the Assignment of ESI-MS/MS Spectra of Drug Molecules, Chem. Eur. J., (2022), e202200318. DOI: 10.1002/chem.202200318
603. J. S. Wössner, J. Kohn, D. Wassy, M. Hermann, S. Grimme, and B. Esser, Increased Antiaromaticity through Pentalene Connection in [n]Cyclo-1,5-dibenzopentalenes, Org. Lett., (2022), 24, 983−988. DOI: 10.1021/acs.orglett.1c03900
602. S. Ehlert, S. Grimme, and A. Hansen, Conformational Energy Benchmark for Longer n‐Alkane Chains, J. Phys. Chem. A, (2022), 126, 3521−3535. DOI: 10.1021/acs.jpca.2c02439
601. C. J. Major, Z.-W. Qu, S. Grimme, and D. W. Stephan, The Non-Ancillary Nature of Trimethylsilylamide Substituents in Boranes and Borinium Cations, Chem. Eur. J., (2022), 28, e202200698. DOI: 10.1002/chem.202200698
600. Z.-W. Qu, H. Zhu, and S. Grimme, Acid-Catalyzed Carbene Transfer from Diazo Compounds: Carbocation versus Carbene as Key Intermediate, Eur. J. Org. Chem., (2022), e202200408. DOI: 10.1002/ejoc.202200408
599. J. Gorges, S. Grimme, A. Hansen, and P. Pracht, Towards understanding solvation effects on the conformational entropy of non-rigid molecules, Phys. Chem. Chem. Phys., (2022), 24, 12249−12259. DOI: 10.1039/d1cp05805c
598. L. M. Grimm, S. Spicher, B. Tkachenko, P. R. Schreiner,S. Grimme, and F. Biedermann, The Role of Packing, Dispersion, Electrostatics, and Solvation in High-Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests, Chem. Eur. J., (2022), e202200529. DOI: 10.1002/chem.202200529
597. S. Spicher, C. Plett, P. Pracht, A. Hansen, and S. Grimme, Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods, J. Chem. Theory Comput., (2022), 18, 3174−3189. DOI: 10.1021/acs.jctc.2c00239
596. Y. Wu, Z. Zhao, T. Chen, J. Tan, Z.-W. Qu, S. Grimme, Y. Zhao, and D. W. Stephan, The Varied Frustrated Lewis Pair Reactivity of the Germylene Phosphaketene (CH{(CMe)(2,6-iPr2C6H3N)} 2)GePCO, Chem. Eur. J., (2022), e202200666. DOI: 10.1002/chem.202200666
595. M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme, Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50, J. Chem. Phys., (2022), 156, 134105. DOI: 10.1063/5.0086040
594. S. Ghosh, Z.-W. Qu, S. Pradhan, A. Ghosh, S. Grimme, and I. Chatterjee, HFIP-Assisted Single C−F Bond Activation of Trifluoromethyl Ketones using Visible-Light Photoredox Catalysis, Angew. Chem. Int. Ed., (2022), 61, e202115272. DOI: 10.1002/anie.202115272
593. T. Wang, M. Xu, A. R. Jupp, S.-M. Chen, Z.-W. Qu, S. Grimme and D. W. Stephan, Frustrated Lewis pair catalyzed hydrodehalogenation of benzyl-halides, Chem. Commun., (2022), 58, 1175−1178. DOI: 10.1039/d1cc05943b
592. J. B. Stückrath, T. Gasevic, M. Bursch, and S. Grimme, Benchmark Study on the Calculation of 119Sn NMR Chemical Shifts, Inorg. Chem., (2022), 61, 3903−3917. DOI: 10.1021/acs.inorgchem.1c03453
591. K. Škoch, C. G. Daniliuc, M. Müller, S. Grimme, G. Kehr, and G. Erker, Stereochemical Behavior of Pairs of P-stereogenic Phosphanyl Groups at the Dimethylxanthene Backbone, Chem. Eur. J., (2022), e202200248. DOI: 10.1002/chem.202200248
590. F. Bohle and S. Grimme, Hydrocarbon Macrocycle Conformer Ensembles and 13C-NMR Spectra, Angew. Chem. Int. Ed., (2022), 61, e202113905. DOI: 10.1002/anie.202113905
589. Y. Li, D. Strand, S. Grimme, S. Jónsson and K. Wärnmark, The long-awaited synthesis and self-assembly of a small rigid C3-symmetric trilactam, Chem. Commun., (2022), 55, 3751−3754. DOI: 10.1039/d2cc00345g
588. S. Löffelsender, P. Schwerdtfeger, S. Grimme, and J.-M. Mewes, It’s Complicated: On Relativistic Effects and Periodic Trends in the Melting and Boiling Points of the Group 11 Coinage Metals, J. Am. Chem. Soc., (2022), 144, 485−494. DOI: 10.1021/jacs.1c10881
587. T. Wang, M. Xu, A. R. Jupp, S.-M. Chen, Z.-W. Qu, S. Grimme and D. W. Stephan, Frustrated Lewis pair catalyzed hydrodehalogenation of benzyl-halides, Chem. Commun., (2022), 58, 1175−1178. DOI: 10.1039/d1cc05943b
586. T. Salthammer, S. Grimme, M. Stahn, U. Hohm, and W.-U. Palm, Quantum Chemical Calculation and Evaluation of Partition Coefficients for Classical and Emerging Environmentally Relevant Organic Compounds, Environ. Sci. Technol., (2022), 56, 379−391. DOI: 10.1021/acs.est.1c06935
585. S. A. Katsyuba, T. P. Gerasimova, S. Spicher, F. Bohle and S. Grimme, Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution, J Comput Chem., (2022), 43, 279−288. DOI: 10.1002/jcc.26788
584. J. Kohn, S. Spicher, M. Bursch and S. Grimme, Quickstart guide to model structures and interactions of artificial molecular muscles with efficient computational methods, Chem. Commun., (2022), 58, 258−261. DOI: 10.1039/d1cc05759f



583. K. Škoch, C. G. Daniliuc, G. Kehr, S. Ehlert, M. Müller, S. Grimme, G. Erker, Frustrated Lewis-Pair Neighbors at the Xanthene Framework: Epimerization at Phosphorus and Cooperative Formation of Macrocyclic Adduct Structures, Chem.Eur. J., (2021), 27, 12104−12114. DOI: 10.1002/chem.202100835
582. G. Kumar, Z.-W. Qu, S. Grimme, and I. Chatterjee, Boron-Catalyzed Hydroarylation of 1,3-Dienes with Arylamines, Org. Lett., (2021), 23, 8952−8957. DOI: 10.1021/acs.orglett.1c03457
581. S. A. Meißner, T. Eder, T. J. Keller, D. A. Hofmeister, S. Spicher, S.-S. Jester, J. Vogelsang, S. Grimme, J. M. Lupton and S. Höger, Nanoscale π-conjugated ladders, Nat Commun, (2021), 12, 6614. DOI: 10.1038/s41467-021-26688-9
580. G. Poluektov, T. J. Keller, A. Jochemich, A. Krönert, U. Müller, S. Spicher, S. Grimme, S.-S. Jester, and S. Höger, and P. P. Power, Supramolecular Nanopatterns of Molecular Spoked Wheels with Orthogonal Pillars: The Observation of a Fullerene Haze, Angew. Chem. Int. Ed., (2021), 60, 27264−27270. DOI: 10.1002/anie.202111869
579. C. R. Stennett, M. Bursch, J. C. Fettinger, S. Grimme, and P. P. Power, Designing a Solution-Stable Distannene: The Decisive Role of London Dispersion Effects in the Structure and Properties of {Sn(C6H2‐2,4,6-Cy3)2}2 (Cy = Cyclohexyl), J. Am. Chem. Soc., (2021), 143, 21478−21483. DOI: 10.1021/jacs.1c09976
578. P. Sánchez, B. Goel, H. Neugebauer, R. A. Lalancette, S. Grimme, A. Hansen, and D. E. Prokopchuk, Ligand Protonation at Carbon, not Nitrogen, during H2 Production with Amine-Rich Iron Electrocatalysts, Inorg. Chem., (2021), 60, 17407−17413. DOI: 10.1021/acs.inorgchem.1c03142
577. M. Xu, T. Wang, Z.-W. Qu, S. Grimme and D. W. Stephan, Reactions of a Dilithiomethane with CO and N2O: An Avenue to an Anionic Ketene and a Hexafunctionalized Benzene, Angew. Chem. Int. Ed., (2021), 60, 25281−25285. DOI: 10.1002/anie.202111486
576. T. Wang, M. Xu, A. R. Jupp, Z.-W. Qu, S. Grimme and D. W. Stephan, Selective Catalytic Frustrated Lewis Pair Hydrogenation of CO2 in the Presence of Silylhalides, Angew. Chem. Int. Ed., (2021), 60, 25771−25775. DOI: 10.1002/anie.202112233
575. T. Wang, M. Xu, A. R. Jupp, Z.-W. Qu, S. Grimme and D. W. Stephan, Steric Influence on Reactions of Benzyl Potassium Species with CO, Chem Asian J., (2021), 16, 3640−3644. DOI: 10.1002/asia.202101127
574. F. Bohle, J. Seibert, and S. Grimme, Automated Quantum Chemistry-Based Calculation of Optical Rotation for Large Flexible Molecules, J. Org. Chem., (2021), 86, 15522−15531. DOI: 10.1021/acs.joc.1c02008
573. L. Köring, N. A. Sitte, M. Bursch, S. Grimme, and J. Paradies, Hydrogenation of Secondary Amides using Phosphane Oxide and Frustrated Lewis Pair Catalysis, Chem. Eur. J., (2021), 27, 14179−14183. DOI: 10.1002/chem.202100041
572. P. Beaujean, B. Champagne, S. Grimme, and M. de Wergifosse, All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins, J. Phys. Chem. Lett., (2021), 12, 9684−9690. DOI: 10.1021/acs.jpclett.1c02911
571. L. R. Maurer, M. Bursch, S. Grimme, and A. Hansen, Assessing Density Functional Theory for Chemically Relevant Open- Shell Transition Metal Reactions, J. Chem. Theory Comput., (2021), 17, 6134−6151. DOI: 10.1021/acs.jctc.1c00659
570. J. Koopman and S. Grimme, From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics, J. Am. Soc. Mass Spectrom., (2021), 32, 1735−1751. DOI: 10.1021/jasms.1c00098
569. P. Zaby, J. Ingenmey, B. Kirchner, S. Grimme, S. Ehlert, et al., Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory, J. Chem. Phys., (2021), 155, 104101. DOI: 10.1063/5.0061187
568. L. Kunze, A. Hansen, S. Grimme, and J.-M. Mewes, PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet−Triplet Gaps with Chemical Accuracy from Open-Shell Kohn−Sham Reaction-Field Calculations, J. Phys. Chem. Lett., (2021), 12, 8470−8480. DOI: 10.1021/acs.jpclett.1c02299
567. Z.-W. Qu, H. Zhu, and S. Grimme, LiAlH4-catalyzed Imine Hydrogenation with Dihydrogen: New DFT Mechanistic Insights, ChemCatChem, (2021), 13, 3401−3404. DOI: 10.1002/cctc.202100674
566. D. A. Petrone, K. M. Szkop, L. Miao, P. S. Onge, Z.-W. Qu, S. Grimme, and D. W. Stephan, A Primary Acyl Phosphine Stabilized by a Phosphonium Ylide, Angew. Chem. Int. Ed., (2021), 60, 18547−18551. DOI: 10.1002/anie.202106846
565. M. Bamberg, M. Bursch, A. Hansen, M. Brandl, G. Sentis, L. Kunze, M. Bolte, H.-W. Lerner, S. Grimme, and M. Wagner, [Cl@Si20H20]: Parent Siladodecahedrane with Endohedral Chloride Ion, J. Am. Chem. Soc., (2021), 143, 10865−10871. DOI: 10.1021/jacs.1c05598
564. E. Karunaratne, D. W. Hill, P. Pracht, J. A. Gascón, S. Grimme, and D. F. Grant, High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra, Anal. Chem., (2021), 93, 10688−10696. DOI: 10.1021/acs.analchem.1c02244
563. T. J. Keller, C. Sterzenbach, J. Bahr, T. L. Schneiders, M. Bursch, J. Kohn, T. Eder, J. M. Lupton, S. Grimme, S. Höger, and S.-S. Jester, Nanopatterns of molecular spoked wheels as giant homologues of benzene tricarboxylic acids, Chem. Sci., (2021), 12, 9352−9358. DOI: 10.1039/d1sc01381e
562. M. Xu, B. Kooij, T. Wang, J. H. Lin, Z.-W. Qu, S. Grimme, and D. W. Stephan, Facile Synthesis of Cyanide and Isocyanides from CO, Angew. Chem. Int. Ed., (2021), 60, 16965−16969. DOI: 10.1002/anie.202105909
561. S. Ehlert, M. Stahn, S. Spicher, and S. Grimme, Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods, J. Chem. Theory Comput., (2021), 17, 4250−4261. DOI: 10.1021/acs.jctc.1c00471
560. S. A. Katsyuba, S. Spicher, T P. Gerasimova, and S. Grimme, Revisiting conformations of methyl lactate in water and methanol, J. Chem. Phys., (2021), 155, 024507. DOI: 10.1063/5.0057024
559. P. Pracht and S. Grimme, Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships, J. Phys. Chem. A, (2021), 125, 5681−5692. DOI: 10.1021/acs.jpca.1c03463
558. Z. Zhang, J. B. Stückrath, S. Grimme, and A. Gansäuer, Titanocene-Catalyzed [2+2] Cycloaddition of Bisenones and Comparison with Photoredox Catalysis and Established Methods, Angew. Chem. Int. Ed., (2021), 60, 14339−14344. DOI: 10.1002/anie.202102739
557. S. A. Schreckenbach, J. S. M. Anderson, J., S. Grimme, M. J. Simpson,and K. J. Jobst, Predicting the Mass Spectra of Environmental Pollutants Using Computational Chemistry: A Case Study and Critical Evaluation, J. Am. Soc. Mass Spectrom., (2021), 32, 1508−1518. DOI: 10.1021/jasms.1c00078
556. J.-M. Mewes, A. Hansen and S. Grimme, Comment on “The Nature of Chalcogen-Bonding-Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite-Temperature Effects Restores the Agreement Between Experiment and Theory, Angew. Chem. Int. Ed., (2021), 60, 13144−13149. DOI: 10.1002/anie.202102679
555. S. Spicher, E. Caldeweyher, A. Hansen and S. Grimme, Benchmarking London dispersion corrected density functional theory for noncovalent ion–π interactions, Phys. Chem. Chem. Phys., (2021), 23, 11635−11648. DOI: 10.1039/d1cp01333e
554. S. Grimme, F. Bohle, A. Hansen, P. Pracht, S. Spicher, and M. Stahn, Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules, J. Phys. Chem. A, (2021), 125, 4039−4054. DOI: 10.1021/acs.jpca.1c00971
553. P. Pracht and S. Grimme, Calculation of absolute molecular entropies and heat capacities made simple, Chem. Sci., (2021), 12, 6551−6568. DOI: 10.1039/d1sc00621e
552. M. de Wergifosse and S. Grimme, Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties, J. Phys. Chem. A, (2021), 125, 3841−3851. DOI: 10.1021/acs.jpca.1c02362
551. M. Hermann, D. Wassy, J. Kohn, P. Seitz, M. U. Betschart, S. Grimme, and B. Esser, Chiral Dibenzopentalene-Based Conjugated Nanohoops through Stereoselective Synthesis, Angew. Chem. Int. Ed., (2021), 60, 10680−10689. DOI: 10.1002/anie.202016968
550. Z.-W. Qu, H. Zhu, and S. Grimme, Mechanistic Insights for Nitromethane Activation into Reactive Nitrogenating Reagents, ChemCatChem, (2021), 13, 2132−2137. DOI: 10.1002/cctc.202100086
549. H. B. Vibbert, H. Neugebauer, J. R. Norton, A. Hansen, M. Bursch, and S. Grimme, Hydrogen atom transfer rates from Tp-containing metal-hydrides to trityl radicals, Can. J. Chem., (2021), 99, 216−220. DOI: 10.1139/cjc-2020-0392
548. N. Fleck, C. Heubach, T. Hett, S. Spicher, S. Grimme, and O. Schiemann, Ox-SLIM: Synthesis of and Site-Specific Labelling with a Highly Hydrophilic Trityl Spin Label, Chem. Eur. J., (2021), 27, 5292−5297. DOI: 10.1002/chem.202100013
547. S. Spicher and S. Grimme, Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics, J. Chem. Theory Comput., (2021), 17, 1701−1714. DOI: 10.1021/acs.jctc.0c01306
546. M. Bursch, L. Kunze, A. M. Vibhute, A. Hansen, K. M. Sureshan, P. G. Jones, S. Grimme, and D. B. Werz, Quantification of Noncovalent Interactions in Azide–Pnictogen, –Chalcogen, and –Halogen Contacts, Chem. Eur. J., (2021), 27, 4627−4639. DOI: 10.1002/chem.202004525
545. M. Xu, Z.-W. Qu, S. Grimme, and D. W. Stephan, Lithium Dicyclohexylamide in Transition-Metal-Free Fischer−Tropsch Chemistry, J. Am. Chem. Soc., (2021), 143, 634−638. DOI: 10.1021/jacs.0c11482
544. P. Funk, R. B. Richrath, F. Bohle, S. Grimme, and A. Gansäuer, Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom-Economy by Titanocene(III) Catalysis, Angew. Chem. Int. Ed., (2021), 60, 5482−5488. DOI: 10.1002/anie.202013561
543. C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, Extended tight-binding quantum chemistry methods, WIREs Comput. Mol. Sci., (2021), 11, e1493. DOI: 10.1002/wcms.1493
542. S. Grimme, A. Hansen, S. Ehlert, and J.-M. Mewes, r2SCAN-3c: A “Swiss army knife” composite electronic-structure method, J. Chem. Phys., (2021), 154, 064103. DOI: 10.1063/5.0040021
541. T. Salthammer, F. Monegel, N. Schulz, E. Uhde, S. Grimme, J. Seibert, U. Hohm, and W.-U. Palm, Sensory Perception of Non-Deuterated and Deuterated Organic Compounds, Chem. Eur. J., (2021), 27, 1046−1056. DOI: 10.1002/chem.202003754
540. M. Bursch, T. Gasevic, J. B. Stückrath, and S. Grimme, Comprehensive Benchmark Study on the Calculation of 29Si NMR Chemical Shifts, Inorg. Chem., (2021), 60, 272−285. DOI: 10.1021/acs.inorgchem.0c02907
539. M. Bursch, A. Hansen, P. Pracht, J. T. Kohn, S. Grimme, Theoretical study on conformational energies of transition metal complexes, Phys. Chem. Chem. Phys., (2021), 23, 287−299. DOI: 10.1039/d0cp04696e



538. E. Caldeweyher, J.-M. Mewes, S. Ehlert, and S. Grimme, Extension and evaluation of the D4 London-dispersion model for periodic systems, Phys. Chem. Chem. Phys., (2020), 22, 8499−8512. DOI: 10.1039/D0CP00502A
537. Z.-W. Qu, H. Zhu, and S. Grimme, Mechanistic Insights for Aniline-Catalyzed Halogenation Reactions, ChemCatChem, (2020), 12, 5369−5373. DOI: 10.1002/cctc.202000981
536. S. Spicher, M. Bursch, and S. Grimme, Efficient Calculation of Small Molecule Binding in Metal−Organic Frameworks and Porous Organic Cages, J. Phys. Chem. C , (2020), 124, 27529−27541287. DOI: 10.1021/acs.jpcc.0c08617
535. Z.-W. Qu, H. Zhu, S. Grimme, Mechanistic Insights for Iodane Mediated Aromatic Halogenation Reactions, ChemCatChem (2020), 12, 6186−6190. DOI:10.1002/cctc.202001392
534. S. Spicher, D. Abdullin, S. Grimme, O. Schiemann, Modeling of spin–spin distance distributions for nitroxide labeled biomacromolecules, Phys. Chem. Chem. Phys. (2020), 22, 24282−24290. DOI:10.1039/d0cp04920d
533. M. de Wergifosse and S. Grimme, A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties, J. Chem. Theory Comput. (2020), 16, 7709−7720. DOI:10.1021/acs.jctc.0c00990
532. P. Pracht, D. F. Grant, and S. Grimme, Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra, J. Chem. Theory Comput. (2020), 16, 7044−7060. DOI:10.1021/acs.jctc.0c00877
531. I. Georg, M. Bursch, J. B. Stückrath, E. Alig, M. Bolte, H.-W. Lerner, S. Grimme, and M. Wagner, Building up Strain in One Step: Synthesis of an Edge-Fused Double Silacyclobutene from an Extensively Trichlorosilylated Butadiene Dianion, Angew. Chem. Int. Ed. (2020), 59, 16181−16187. DOI:10.1021/acs.jctc.0c00877
530. H. Neugebauer, F. Bohle, M. Bursch, A. Hansen, S. Grimme, Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods, J. Phys. Chem. A (2020), 124, 7166−7176. DOI:10.1021/acs.jpca.0c05052
529. S. Spicher, S. Grimme, Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems, Angew. Chem. Int. Ed. (2020), 59, 15665–15673. DOI: 10.1002/anie.202004239
528. M. de Wergifosse, J. Seibert, S. Grimme, Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation, J. Chem. Phys. (2020), 153, 084116. DOI: 10.1063/5.0020543
527. S. Spicher, S. Grimme, Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules, J. Phys. Chem. Lett. (2020), 11, 6606−6611. DOI: 10.1021/acs.jpclett.0c01930
526. S. A. Katsyuba, S. Spicher, T. P. Gerasimova, S. Grimme, Fast and Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems, J. Phys. Chem. B (2020), 124, 6664−6670. DOI: 10.1021/acs.jpcb.0c05857
525. A. S. Scholz, J. G. Massoth, M. Bursch, J.-M. Mewes, T. Hetzke, B. Wolf, M. Bolte, H.-W. Lerner, S. Grimme, M. Wagner, BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and One-Electron Reduction, J. Am. Chem. Soc. (2020), 142, 11072−11083. DOI: 10.1021/jacs.0c03118
524. Z.-W. Qu, H. Zhu, S. A. Katsyuba, V. L. Mamedova, V. A. Mamedov, S. Grimme, Acid-Catalyzed Rearrangements of 3-Aryloxirane-2-Carboxamides: Novel DFT Mechanistic Insights, ChemistryOpen (2020), 9, 743-747. DOI: 10.1002/open.202000110
523. D. Jansen, J. Gramüller, F. Niemeyer, T. Schaller, M. C. Letzel, S. Grimme, H. Zhu, R. M. Gschwind, J Niemeyer, What is the role of acid–acid interactions in asymmetric phosphoric acid organocatalysis? A detailed mechanistic study using interlocked and non-interlocked catalysts, Chem. Sci. (2020), 11, 4381-4390. DOI: 10.1039/d0sc01026j
522. Z.-W. Qu, H. Zhu, S. Grimme, Frustrated Lewis Pair Catalyzed Reduction of Carbon Dioxide Using Hydroboranes: New DFT Mechanistic Insights, ChemCatChem (2020), 12, 3656–3660. DOI: 10.1002/cctc.202000604
521. N. Pairault, H. Zhu, D. Jansen, A. Huber, C. G. Daniliuc, S. Grimme, J. Niemeyer, Heterobifunctional Rotaxanes for Asymmetric Catalysis, Angew. Chem. Int. Ed. (2020), 59, 5102-5107. DOI: 10.1002/anie.201913781
520. L. Volbach, N. Struch, F. Bohle, F. Topić, G. Schnakenburg, A. Schneider, K. Rissanen, S. Grimme, A. Lützen, Influencing the Self-Sorting Behavior of [2.2]Paracyclophane- Based Ligands by Introducing Isostructural Binding Motifs, Chem. Eur. J. (2020), 26, 3335-3347. DOI: 10.1002/chem.201905070
519. T. A. Schaub, E. A. Prantl, J. Kohn, M. Bursch, C. R. Marshall, E. J. Leonhardt, T. C. Lovell, L. N. Zakharov, C. K. Brozek, S. R. Waldvogel, S. Grimme, R. Jasti, Exploration of the Solid-State Sorption Properties of Shape-Persistent Macrocyclic Nanocarbons as Bulk Materials and Small Aggregates, J. Am. Chem. Soc. (2020), 142, 8763-8775. DOI: 10.1021/jacs.0c01117
518. S. Schmitz, J. Seibert, K. Ostermeir, A. Hansen, A. H. Göller, S. Grimme, Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures, J. Phys. Chem. B (2020), 124, 3636-3646. DOI: 10.1021/acs.jpcb.0c00549
517. H. C. Gottschalk, A. Poblotzki, M. Fatima, D. A. Obenchain, C. Pérez, J. Antony, A. A. Auer, L. Baptista, D. M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M. E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W. A. Kopp, M. Krasowska, L. C. Kröger, K. Leonhard, M. M. Al-Mogren, H. Mouhib, F. Neese, M. N. Pereira, M. Prakash, I. S. Ulusoy, R. A. Mata, M. A. Suhm, Melanie Schnell, The first microsolvation step for furans: New experiments and benchmarking strategies, J. Chem. Phys. (2020), 152, 164303. DOI: 10.1063/5.0004465
516. P. Pracht, F. Bohle, S. Grimme, Automated exploration of the low-energy chemical space with fast quantum chemical methods, Phys.Chem.Chem.Phys. (2020), 22, 7169–7192. DOI: 10.1039/c9cp06869d
515. J. Seibert, B. Champagne, S. Grimme, M. de Wergifosse, Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A, J. Phys. Chem. B (2020), 124, 2568–2578. DOI: 10.1021/acs.jpcb.0c00643
514. S. Dohm, M. Bursch, A. Hansen, S. Grimme, Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods,J. Chem. Theory Comput. (2020), 16, 2002–2012. DOI: 10.1021/acs.jctc.9b01266



513. D. Abdullin, H. Matsuoka, M. Yulikov, N. Fleck, C. Klein, S. Spicher, G. Hagelueken, Stefan Grimme, A. Lützen, O. Schiemann, Pulsed EPR Dipolar Spectroscopy under the Breakdown of the High-Field Approximation: The High-Spin Iron(III) Case, Chem. Eur. J. (2019), 25, 8820–8828. DOI: 10.1002/chem.201900977
512. G. Kumar, Z.-W. Qu, S. Ghosh, S. Grimme, I. Chatterjee, Boron Lewis Acid-Catalyzed Regioselective Hydrothiolation of Conjugated Dienes with Thiols, ACS Catal. (2019), 9, 11627–11633. DOI: 10.1021/acscatal.9b04647
511. J. L. Kuo, T. Gunasekara, A. Hansen, H. B. Vibbert, F. Bohle, J. R. Norton, S. Grimme, P. J. Quinlivan, Thermodynamics of H+/H/H/e Transfer from [CpV(CO)3H]−: Comparisons to the Isoelectronic CpCr(CO)3H, Organometallics (2019), 38, 4319−4328. DOI: 10.1021/acs.organomet.9b00586
510. Q. Wu, A. Roy, E. Irran, Z.-W. Qu, S. Grimme, H. F. T. Klare, M. Oestreich, Catalytic Difunctionali2zation of Unactivated Alkenes with Unreactive Hexamethyldisilane through Regeneration of Silylium Ions, Angew. Chem. Int. Ed. (2019), 58, 17307–17311. DOI: 10.1002/anie.201911282
509. D. Abdullin, P. Brehm, N. Fleck, S. Spicher, S. Grimme, O. Schiemann, Pulsed EPR Dipolar Spectroscopy on Spin Pairs with one Highly Anisotropic Spin Center: The Low-Spin FeIII Case, Chem. Eur. J. (2019), 25, 14388–14398. DOI: 10.1002/chem.201902908
508. M. de Wergifosse, J. Seibert, B. Champagne, S. Grimme, Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study, J. Phys. Chem. A (2019), 123, 9828−9839. DOI: 10.1021/acs.jpca.9b08474
507. F. Bohle, S. Grimme, Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle, J. Serb. Chem. Soc. (2019), 84, 837-844. DOI: 10.2298/JSC190701079B
506. J. D. Queen, M. Bursch, J. Seibert, L. R. Maurer, B. D. Ellis, J. C. Fettinger, S. Grimme, P. P. Power, Isolation and Computational Studies of a Series of Terphenyl Substituted Diplumbynes with Ligand Dependent Lead−Lead Multiple-Bonding Character, J. Am. Chem. Soc. (2019), 141, 14370-14383. DOI: 10.1021/jacs.9b07072
505. J. Koopman , S. Grimme, Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods, ACS Omega (2019), 4, 15120-15133. DOI: 10.1021/acsomega.9b02011
504. Z.-W. Qu, H. Zhu, S. Grimme, Acylation Reactions of Dibenzo-7-phosphanorbornadiene: DFT Mechanistic Insights, ChemistryOpen (2019), 8, 807-810. DOI: 10.1002/open.201900176
503. L. Trombach, S. Ehlert, S. Grimme, P. Schwerdtfeger, J.-M. Mewes, Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory, Phys.Chem.Chem.Phys. (2019), 21, 18048-18058. DOI: 10.1039/c9cp02455g
502. H. Zhu, Z.-W. Qu, S. Grimme, Borane-Catalyzed Hydrogenation of Tertiary Amides Activated by Oxalyl Chloride: DFT Mechanistic Insights, Eur. J. Org. Chem. (2019), 2019, 4609-4612. DOI: 10.1002/ejoc.201900827
501. S. Grimme, Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations, J. Chem. Theory Comput. (2019), 15, 2847-2862. DOI: 10.1021/acs.jctc.9b00143
500. E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, S. Grimme, A generally applicable atomic-charge dependent London dispersion correction, J. Chem. Phys. (2019), 150, 154122. DOI: 10.1063/1.5090222
499. M. Bursch, H. Neugebauer, S. Grimme, Structure Optimisation of Large Transition-Metal Complexes with Extended Tight-Binding Methods, Angew. Chem. Int. Ed. (2019), 58, 11078-11087. DOI: 10.1002/anie.201904021
498. M. de Wergifosse, C. Bannwarth, S. Grimme, A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals, J. Phys. Chem. A (2019), 123, 5815-5825. DOI: 10.1021/acs.jpca.9b03176
497. D. Marx, G. Schnakenburg, S. Grimme, C. E. Müller, Structural and Conformational Studies on Carboxamides of 5,6-Diaminouracils-Precursors of Biologically Active Xanthine Derivatives, Molecules (2019), 24, 2168. DOI: 10.3390/molecules24112168
496. H. Zhu, Z.-W. Qu, S. Grimme, Reduction of Phosphine Oxide by Using Chlorination Reagents and Dihydrogen: DFT Mechanistic Insights, Chem. Eur. J. (2019), 25, 4670-4672. DOI: 10.1002/chem.201900379
495. S. A. Katsyuba, E. E. Zvereva, S. Grimme, Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method, J. Phys. Chem. A (2019), 123, 3802-3808. DOI: 10.1021/acs.jpca.9b01688
494. S. Oswald, N. A. Seifert, F. Bohle, M. Gawrilow, S. Grimme, W. Jäger, Y. Xu, M. A. Suhm, The Chiral Trimer and a Metastable Chiral Dimer of Achiral Hexafluoroisopropanol: A Multi-Messenger Study, Angew. Chem. Int. Ed. (2019), 58, 5080-5084.  DOI: 10.1002/anie.201813881
493. D. Abdullin, N. Fleck, C. Klein, P. Brehm, S. Spicher, Arne Lützen, S. Grimme, O. Schiemann Synthesis of μ2-Oxo-Bridged Iron(III) Tetraphenylporphyrin–Spacer–Nitroxide Dimers and their Structural and Dynamics Characterization by using EPR and MD Simulations, Chem. Eur. J. (2019), 25, 2586-2596 DOI: 10.1002/chem.201805016
492. C. Bannwarth, S. Ehlert, S. Grimme, GFN2-xTB - An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions, J. Chem. Theory Comput. (2019), 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
491. M. de Wergifosse, S. Grimme, Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra, J. Chem. Phys. (2019), 150, 094112 DOI: 10.1063/1.5080199
490. T. Gunasekara, G. P. Abramo, A. Hansen, H. Neugebauer, M. Bursch, S. Grimme, J. R. Norton, TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical, J. Am. Chem. Soc. (2019), 141, 1882-1886. DOI: 10.1021/jacs.8b12892
489. A. K. Lemmens, S. Gruet, A. L. Steber, J. Antony, S. Grimme, M. Schnell, A. M. Rijs, Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene, Phys. Chem. Chem. Phys. (2019), 21, 3414-3422. DOI: 10.1039/c8cp04480e
488. M. Baskin, H. Zhu, Z.-W. Qu, J. H. Chill, S. Grimme, G. Maayan, Folding of unstructured peptoids and formation of hetero-bimetallic peptoid complexes upon sidechain-to-metal coordination, Chem. Sci. (2019), 10, 620-632. DOI: 10.1039/c8sc03616k
487. X. Jie, C. G. Daniliuc, R. Knitsch, M. R. Hansen, H. Eckert, S. Ehlert, S. Grimme, G. Kehr, G. Erker, Aggregation Behavior of a Six-Membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System, Angew. Chem. Int. Ed. (2019), 58, 882-886. DOI: 10.1002/anie.201811873
486. M. Bursch, E. Caldeweyher, A. Hansen, H. Neugebauer, S. Ehlert, S. Grimme, Understanding and Quantifying London Dispersion Effects in Organometallic Complexes, Acc. Chem. Res. (2019), 52, 258-266. DOI: 10.1021/acs.accounts.8b00505
485. J. Seibert, J. Pisarek, S. Schmitz, C. Bannwarth, S. Grimme, Extension of the element parameter set for ultrafast excitation spectra calculation (sTDA-xTB), Mol. Phys. (2019), 117, 1104-1116. DOI: 10.1080/00268976.2018.1510141



484. A. F. G. Maier, S. Tussing, H. Zhu, G. Wicker, P. Tzvetkova, U. Flörke, C. G. Daniliuc, S. Grimme, and J. Paradies, Borane-Catalyzed Synthesis of Quinolines Bearing Tetrasubstituted Stereocenters by Hydride Abstraction-Induced Electrocyclization, Chem. Eur. J. (2018), 24, 16287−16291. DOI: 10.1002/chem.201804777
483. R. Hahn, F. Bohle, W. Fang, A. Walther, S. Grimme, B. Esser, Raising the Bar in Aromatic Donor−Acceptor Interactions with Cyclic Trinuclear Gold(I) Complexes as Strong π‑Donors, J. Am. Chem. Soc. (2018), 140, 17932−17944. DOI: 10.1021/jacs.8b08823
482. P. Pracht, R. Wilcken, A. Udvarhelyi, S. Rodde, S. Grimme, High accuracy quantum‑chemistry‑based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge, J. Comput. Aided Mol. Des.  (2018), 32, 1139–1149. DOI: 10.1007/s10822-018-0145-7
481. Y.-Q. Zhang, F. Bohle, R. Bleith, G. Schnakenburg, S. Grimme, A. Gansäuer, Synthesis of 1,3-Amino Alcohols by Hydroxy-Directed Aziridination and Aziridine Hydrosilylation, Angew. Chem. Int. Ed. (2018), 57, 13528-13532. DOI: 10.1002/anie.201808034
480. I. Georg, J. Teichmann, M. Bursch, J. Tillmann, B. Endeward, M. Bolte, H.-W. Lerner, S. Grimme, M. Wagner, Exhaustively Trichlorosilylated C1 and C2 Building Blocks: Beyond the Müller−Rochow Direct Process, J. Am. Chem. Soc. (2018), 140, 9696-9708. DOI: 10.1021/jacs.8b05950
479. A. J. Stepen, M. Bursch, S. Grimme, D. W. Stephan, J. Paradies, Electrophilic Phosphonium Cation-Mediated Phosphane Oxide Reduction Using Oxalyl Chloride and Hydrogen, Angew. Chem. Int. Ed. (2018), 57,15253-15256. DOI: 10.1002/anie.201809275
478. J. R. Sorg, T. Wehner, P. R. Matthes, R. Sure, S. Grimme, J. Heine, K. Müller-Buschbaum, Bismuth as a versatile cation for luminescence in coordination polymers from BiX3/4,4’-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides, Dalton Trans. (2018), 47, 7669-7681. DOI: 10.1039/c8dt00642c
477. X. Zhang, W. Li, L. Feng, X. Chen, A. Hansen, S. Grimme, S. Fortier, D.-C. Sergentu, T. J. Duignan, J. Autschbach, S. Wang, Y. Wang, G. Velkos, A. A. Popov, N. Aghdassi, S. Duhm, X. Li, J. Li, L. Echegoyen, W. H. E. Schwarz, N. Chen, A diuranium carbide cluster stabilized inside a C80 fullerene cage, Nat. Commun. (2018), 9, 2753. DOI: 10.1038/s41467-018-05210-8
476. M. de Wergifosse, S. Grimme, Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability, J. Chem. Phys. (2018), 149, 024108. DOI: 10.1063/1.5037665
475. L. Omann, Z.-W. Qu, E. Irran, H. F. T. Klare, S. Grimme, M. Oestreich, Electrophilic Formylation of Arenes by Silylium Ion Mediated Activation of Carbon Monoxide, Angew. Chem. Int. Ed. (2018), 57, 8301-8305. DOI: 10.1002/anie.201803181
474. M. L. McCrea-Hendrick, M. Bursch, K. L. Gullett, L. R. Maurer, J. C. Fettinger, S. Grimme, P. P. Power, Counterintuitive Interligand Angles in the Diaryls E{C6H3‑2,6-(C6H2‑2,4,6‑iPr3)2}2 (E = Ge, Sn, or Pb) and Related Species: The Role of London Dispersion Forces, Organometallics (2018), 37, 2075−2085. DOI: 10.1021/acs.organomet.8b00225
473. L. Wang, G. Kehr, C. G. Daniliuc, M Brinkkötter, T. Wiegand, A.-L. Wübker, H. Eckert, L. Liu, J. G. Brandenburg, S. Grimme, G. Erker, Solid state frustrated Lewis pair chemistry, Chem. Sci. (2018), 9, 4859-4865 . DOI: 10.1039/c8sc01089g
472. R. Hahn, F. Bohle, S. Kotte, T. J. Keller, S.-S. Jester, A. Hansen, S. Grimme, B. Esser, Donor–acceptor interactions between cyclic trinuclear pyridinate gold(I)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite, Chem. Sci. (2018), 9, 3477-3483. DOI: 10.1039/c7sc05355j
471. H. Malissa, R. Miller, D. L. Baird, S. Jamali, G. Joshi, M. Bursch, S. Grimme, J. van Tol, J. M. Lupton, C. Boehme, Revealing weak spin-orbit coupling effects on charge carriers in a π-conjugated polymer, Phys. Rev. B 97 (2018), 97, 161201(R). DOI: 10.1103/PhysRevB.97.161201
470. S. Grimme,  P. R. Schreiner, Computational Chemistry: The Fate of Current Methods and Future Challenges, Angew. Chem. Int. Ed. (2018), 57, 4170– 4176. DOI: 10.1002/anie.201709943
469. S. Dohm, A. Hansen, M. Steinmetz, S. Grimme, M. P. Checinski, Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions, J. Chem. Theory Comput. (2018), 14, 2596−2608. DOI: 10.1021/acs.jctc.7b01183
468. J. G. Brandenburg, C. Bannwarth, A. Hansen, S. Grimme, B97-3c: A revised low-cost variant of the B97-D density functional method, J. Chem. Phys. (2018), 148, 064104. DOI: 10.1063/1.5012601
467. L. Wang, S. Dong, C. G. Daniliuc, L. Liu, S. Grimme, R. Knitsch, H. Eckert, M. R. Hansen, G. Kehr, G. Erker Formation of macrocyclic ring systems by carbonylation of trifunctional P/B/B frustrated Lewis pairs, Chem. Sci (2018), 9, 1544-1550. DOI: 10.1039/c7sc04394e
466. E. Perlt, P. Ray, A. Hansen, F. Malberg, S. Grimme, B. Kirchner Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies, J. Chem. Phys. (2018), 148, 193835. DOI: 10.1063/1.5013122
465. H. C. Gottschalk, A. Poblotzki, M. A. Suhm, M. M. Al-Mogren, J. Antony, A. A. Auer, L. Baptista, D. M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M. E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W. A. Kopp, L. C. Kröger, K. Leonhard, H. Mouhib, F. Neese, M. N. Pereira, I. S. Ulusoy, A. Wuttke, R. A. Mata, The furan microsolvation blind challenge for quantum chemical methods: First steps, J. Chem. Phys. (2018), 148, 014301. DOI: 10.1063/1.5009011 



464. K. I. Assaf, M. Florea, J. Antony, N. M. Henriksen, J. Yin, A. Hansen, Z.-W. Qu, R. Sure, D. Klapstein, M. K. Gilson, S. Grimme, W. M. Nau, HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host−Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions, J. Phys. Chem. B (2017), 121, 11144−11162. DOI: 10.1021/acs.jpcb.7b09175
463. C. Tang, Q. Liang, A. R. Jupp, T. C. Johnstone, R. C. Neu, D. Song, S. Grimme, D. W. Stephan, 1,1-Hydroboration and a Borane Adduct of Diphenyldiazomethane: A Potential Prelude to FLP-N2 Chemistry, Angew. Chem. Int. Ed. (2017), 56, 16588 –16592. DOI: 10.1002/anie.201710337
462. I. Mallov, A. J. Ruddy, H. Zhu, S. Grimme, D. W. Stephan, C-F Bond Activation by Silylium Cation/Phosphine Frustrated Lewis Pairs: Mono-Hydrodefluorination of PhCF3, PhCF2H and Ph2CF2, Chem. Eur. J. (2017), 23, 17692–17696. DOI: 10.1002/chem.201705276
461. L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme, A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions, Phys. Chem. Chem. Phys. (2017), 19, 32184-32215. DOI: 10.1039/c7cp04913g
460. A. A. Fokin, T. S. Zhuk, S. Blomeyer, C. Pérez, L. V. Chernish, A. E. Pashenko, J. Antony, Y. V. #2022Vishnevskiy, R. J. F. Berger, S. Grimme, C. Logemann, M. Schnell, N. W. Mitzel, P. R. Schreiner, Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers, J. Am. Chem. Soc. (2017), 139, 16696-16707. DOI: 10.1021/jacs.7b07884
459. S. Grimme, C. Bannwarth, S. Dohm, A. Hansen, J. Pisarek, P. Pracht, J. Seibert, F. Neese, Fully Automated Quantum-Chemistry-Based Computation of Spin–Spin-Coupled Nuclear Magnetic Resonance Spectra, Angew. Chem. Int. Ed. (2017), 56, 14763 –14769. DOI: 10.1002/anie.201708266
458. M. Bursch, A. Hansen, S. Grimme, Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method, Inorg. Chem. (2017), 56, 12485−12491. DOI: 10.1021/acs.inorgchem.7b01950
457. P. Pracht, C. A. Bauer, S. Grimme, Automated and Efficient Quantum Chemical Determination and Energetic Ranking of Molecular Protonation Sites, J. Comp. Chem. (2017), 38, 2618–2631. DOI: 10.1002/jcc.24922
456. Y.-Q. Zhang, E. Vogelsang, Z.-W. Qu, S. Grimme, A. Gansäuer, Titanocene-Catalyzed Radical Opening of N-Acylated Aziridines, Angew. Chem. Int. Ed. (2017), 56, 12654–12657. DOI: 10.1002/anie.201707673
455. D. Zell, V. Müller, U. Dhawa, M. Bursch, R. Rubio Presa, S. Grimme, L. Ackermann, Mild Cobalt(III)-Catalyzed Allylative C– F/C–H Functionalizations at Room Temperature, Chem. Eur. J. (2017), 23, 12145–12148. DOI: 10.1002/chem.201702528
454. I. D. Strelnik, E. I. Musina, S. N. Ignatieva, A. S. Balueva, T. P. Gerasimova, S. A. Katsyuba, D. B. Krivolapov, A. B. Dobrynin, C. Bannwarth, S. Grimme, I. E. Kolesnikov, A. A. Karasik, O. G. Sinyashin, Pyridyl Containing 1,5-Diaza-3,7-diphosphacyclooctanes as Bridging Ligands for Dinuclear Copper(I) Complexes, Z. Anorg. Allg. Chem. (2017), 643, 895-902. DOI: 10.1002/zaac.201700049
453. J. Teichmann, M. Bursch, B. Köstler, M. Bolte, H.-W. Lerner, S. Grimme, M. Wagner, Trapping Experiments on a Trichlorosilanide Anion: a Key Intermediate of Halogenosilane Chemistry, Inorg. Chem. (2017), 56, 8683-8688. DOI: 10.1021/acs.inorgchem.7b00216
452. F. A. Tsao, A. Sathaseevan, H. Zhu, S. Grimme, G. Erker, D. W. Stephan, Stoichiometric and catalytic isomerization of alkenylboranes using bulky Lewis bases, Chem. Commun. (2017), 53, 9458-9461. DOI: 10.1039/c7cc04904h
451. D. Zell, M. Bursch, V. Müller, S. Grimme, L. Ackermann, Full Selectivity Control in Cobalt(III)-Catalyzed C-H Alkylations by Switching of the C-H Activation Mechanism, Angew. Chem. Int. Ed. (2017), 56, 10378-10382. DOI: 10.1002/anie.201704196
450. R. Mitra, H. Zhu, S. Grimme, J. Niemeyer, Functional Mechanically Interlocked Molecules: Asymmetric Organocatalysis with a Catenated Bifunctional Brønsted Acid, Angew. Chem. Int. Ed. (2017), 56, 11456-11459. DOI: 10.1002/anie.201704647
449. A. Jarzebski, C. Tenten, C. Bannwarth, G. Schnakenburg, S. Grimme, Arne Lützen, Diastereoselective Self-Assembly of a Neutral Dinuclear Double-Stranded Zinc(II) Helicate via Narcissistic Self-Sorting, Chem. Eur. J. (2017), 23, 12380-12386. DOI: 10.1002/chem.201702125
448. T. Heurich, Z.-W. Qu, G. Schnakenburg, Y. NejatyJahromy, O. Schiemann, S. Grimme, R. Streubel, Chemistry of Thermally Generated Transient Phosphanoxyl Complexes, Organometallics (2017), 36, 2877-2883. DOI: 10.1021/acs.organomet.7b00347
447. J. Seibert, C. Bannwarth, S. Grimme, Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation, J. Am. Chem. Soc. (2017), 139, 11682-11685. DOI: 10.1021/jacs.7b05833
446. Y.-Q. Zhang, C. Poppel, A. Panfilova, F. Bohle, S. Grimme, A. Gansäuer, SN2 Reactions at Tertiary Carbon Centers in Epoxides, Angew. Chem. Int. Ed. (2017), 56, 9719-9722. DOI: 10.1002/anie.201702882
445. L. Liu, J. G. Brandenburg, S. Grimme, On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights, Phil. Trans. R. Soc. A (2017), 375, 20170006. DOI: 10.1098/rsta.2017.0006
444. E. Caldeweyher, C. Bannwarth, S. Grimme, Extension of the D3 dispersion coefficient model, J. Chem. Phys. (2017), 147, 034112. DOI: 10.1063/1.4993215
443. S. Grimme, C. Bannwarth, E. Caldeweyher, J. Pisarek, A. Hansen, A general intermolecular force field based on tight-binding quantum chemical calculations, J. Chem. Phys. (2017), 147, 161708. DOI: 10.1063/1.4991798
442. D. Zell, U. Dhawa, V. Müller, M. Bursch, S. Grimme, L. Ackermann, C−F/C−H Functionalization by Manganese(I) Catalysis: Expedient (Per)Fluoro-Allylations and Alkenylations, ACS Catal. (2017), 7, 4209−4213. DOI: 10.1021/acscatal.7b01208
441. M. Engeser, C. Mundt, C. Bauer, S. Grimme, N-Methylimidazolidin-4-one organocatalysts: gas-phase fragmentations of radical cations by experiment and theory, J. Mass Spectrom. (2017), 52, 452–458. DOI: 10.1002/jms.3948
440. C. Werlé, S. Dohm, C. Bailly, L. Karmazin, L. Ricard, N. Sieffert, M. Pfeffer, A. Hansen, S. Grimme, J.-P. Djukic, trans–cis C–Pd–C rearrangement in hemichelates, Dalton Trans. (2017), 46, 8125-8137. DOI: 10.1039/c7dt00872d
439. V. Ásgeirsson, C. A. Bauer, S. Grimme, Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules, Chem. Sci. (2017), 8, 4879-4895. DOI: 10.1039/c7sc00601b
438. S. Rösel, H. Quanz, C. Logemann, J. Becker, E. Mossou, L. Cañadillas-Delgado, E. Caldeweyher, S. Grimme, P. R. Schreiner, London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact, J. Am. Chem. Soc. (2017), 139, 7428-7431. DOI: 10.1021/jacs.7b01879
437. R. Sure, A. Hansen, P. Schwerdtfeger, S. Grimme, Comprehensive theoretical study of all 1812 C60 isomers, Phys. Chem. Chem. Phys. (2017), 19, 14296-14305. DOI: 10.1039/c7cp00735c
436. K. L. Bamford, L. E. Longobardi, L. Liu, S. Grimme, D. W. Stephan, FLP reduction and hydroboration of phenanthrene o-iminoquinones and α-diimines, Dalton Trans. (2017), 46, 5308-5319. DOI: 10.1039/c7dt01024a
435. T. A. Schaub, R. Sure, F. Hampel, S. Grimme, M. Kivala, Quantum Chemical Dissection of the Shortest P=O···I Halogen Bond: The Decisive Role of Crystal Packing Effects, Chem. Eur. J. (2017), 23, 5687-5691. DOI: 10.1002/chem.201701234
434. Z. Jian, G. Kehr, C. G. Daniliuc, B. Wibbeling, T. Wiegand, M. Siedow, H. Eckert, M. Bursch, S. Grimme, G. Erker, CO-Reduction Chemistry: Reaction of a CO-Derived Formylhydridoborate with Carbon Monoxide, with Carbon Dioxide, and with Dihydrogen, J. Am. Chem. Soc. (2017), 139, 6474-6483. DOI: 10.1021/jacs.7b02548
433. S. Grimme, C. Bannwarth, P. Shushkov, A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86), J. Chem. Theory Comput. (2017), 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
432. L. Tebben, C. Mück-Lichtenfeld, Gustavo Fernández, S. Grimme, Armido Studer, From Additivity to Cooperativity in Chemistry: Can Cooperativity Be Measured?, Chem. Eur. J. (2017), 23, 5864-5873. DOI: 10.1002/chem.201604651
431. C. A. Bauer, A. Hansen, S. Grimme, The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure, Chem. Eur. J. (2017), 23, 6150-6164. DOI: 10.1002/chem.201604682
430. S. Ehrlich, A. H. Göller, S. Grimme, Towards full Quantum-Mechanics-based Protein–Ligand Binding Affinities, ChemPhysChem (2017), 18, 898-905. DOI: 10.1002/cphc.201700082
429. L. E. Longobardi, P. Zatsepin, R. Korol, L. Liu, S. Grimme, D. W. Stephan, Reactions of Boron-Derived Radicals with Nucleophiles, J. Am. Chem. Soc. (2017), 139, 426-435. DOI: 10.1021/jacs.6b11190
428. N. Struch, C. Bannwarth, T. K. Ronson, Y. Lorenz, B. Mienert, N. Wagner, M. Engeser, E. Bill, R. Puttreddy, K. Rissanen, J. Beck, S. Grimme, J. R. Nitschke, A. Lützen, An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin-Crossover Behavior, Angew. Chem. Int. Ed. (2017), 56, 4930-4935. DOI: 10.1002/anie.201700832
427. K.-Y. Ye, M. Bursch, Z.-W. Qu, C. G. Daniliuc, S. Grimme, G. Kehr, G. Erker, Reversible formylborane/SO2 coupling at a frustrated Lewis pair framework, Chem. Commun. (2017), 53, 633-635. DOI: 10.1039/c6cc07071j
426. T. I. Burganov, N. A. Zhukova, V. A. Mamedov, C. Bannwarth, S. Grimme, S. A. Katsyuba, Benzimidazolylquinoxalines: novel fluorophores with tuneable sensitivity to solvent effects, Phys. Chem. Chem. Phys. (2017), 19, 6095-6104. DOI: 10.1039/c6cp06658e



425. S. Frömel, C. G. Daniliuc, C. Bannwarth, S. Grimme, K. Bussmann, G. Kehr, G. Erker, Indirect synthesis of a pair of formal methane activation products at a phosphane/borane frustrated Lewis pair, Dalton Trans. (2016), 45, 19230-19233. DOI: 10.1039/c6dt04206f
424. T. Heurich, V. Nesterov, G. Schnakenburg, Z.-W. Qu, S. Grimme, K. Hazin, D. P. Gates, M. Engeser, R. Streubel, Strong Evidence of a Phosphanoxyl Complex: Formation, Bonding, and Reactivity of Ligated Phosphorus Analogues of Nitroxides, Angew. Chem. Int. Ed. (2016), 55, 14439-14443. DOI: 10.1002/anie.201608169
423. A. C. McQuilken, Q. Minh Dao, A. J. P. Cardenas, J. A. Bertke, S. Grimme, T. H. Warren, A Frustrated and Confused Lewis Pair, Angew. Chem. Int. Ed. (2016), 55, 14335-14339. DOI: 10.1002/anie.201608968
422. W. Ratzke, L. Schmitt, H. Matsuoka, C. Bannwarth, M. Retegan, S. Bange, P. Klemm, F. Neese, S. Grimme, O. Schiemann, J. M. Lupton, S. Höger, Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes, J. Phys. Chem. Lett. (2016), 7, 4802-4808. DOI: 10.1021/acs.jpclett.6b01907
421. V. Ásgeirsson, C. A. Bauer, S. Grimme, Unimolecular decomposition pathways of negatively charged nitriles by ab initio molecular dynamics, Phys. Chem. Chem. Phys. (2016), 18, 31017-31026. DOI: 10.1039/c6cp06180j
420. K.-Y. Ye, G. Kehr, C. G. Daniliuc, L. Liu, S. Grimme, G. Erker, Coupling of Carbon Monoxide with Nitrogen Monoxide at a Frustrated Lewis Pair Template, Angew. Chem. Int. Ed. (2016), 55, 9216-9219. DOI: 10.1002/anie.201603760
419. T. Özgün, K. Bergander, L. Liu, C. G. Daniliuc, S. Grimme, G. Kehr, G. Erker, A Frustrated Phosphane–Borane Lewis Pair and Hydrogen: A Kinetics Study, Chem. Eur. J. (2016), 22, 11958-11961. DOI: 10.1002/chem.201603050
418. A. F. G. Maier, S. Tussing, T. Schneider, U. Flörke, Z.-W. Qu, S. Grimme, J. Paradies, Frustrated Lewis Pair Catalyzed Dehydrogenative Oxidation of Indolines and Other Heterocycles, Angew. Chem. Int. Ed. (2016) 55, 12219-12223. DOI: 10.1002/anie.201606426
417. X. Tao, G. Kehr, X. Wang, C. G. Daniliuc, S. Grimme, G. Erker, Rapid Dihydrogen Cleavage by Persistent Nitroxide Radicals under Frustrated Lewis Pair Conditions, Chem. Eur. J. (2016), 22, 9504-9507. DOI: 10.1002/chem.201602058
416. T. Heurich, Z.-W. Qu, S. Nožinović, G. Schnakenburg, H. Matsuoka, S. Grimme, O. Schiemann, R. Streubel, Synthesis and Rearrangement of P-Nitroxyl-Substituted PIII and PV Phosphanes: A Combined Experimental and Theoretical Case Study, Chem. Eur. J. (2016), 22, 10102-10110. DOI: 10.1002/chem.201504900
415. A. Lefranc, Z.-W. Qu, S. Grimme, M. Oestreich, Hydrogenation and Transfer Hydrogenation Promoted by Tethered Ru–S Complexes: From Cooperative Dihydrogen Activation to Hydride Abstraction/Proton Release from Dihydrogen Surrogates, Chem. Eur. J. (2016), 22, 10009-10016. DOI: 10.1002/chem.201600386
414. M. Hamdaoui, M. Ney, V. Sarda, L. Karmazin, C. Bailly, N. Sieffert, S. Dohm, A. Hansen, S. Grimme, J.-P. Djukic, Evidence of a Donor-Acceptor (Ir–H)→SiR3 Interaction in a Trapped Ir(III) Silane Catalytic Intermediate, Organometallics (2016), 35, 2207-2223. DOI: 10.1021/acs.organomet.6b00248
413. S. Grimme, M. Steinmetz, A computationally efficient double hybrid density functional based on the random phase approximation, Phys. Chem. Chem. Phys. (2016), 18, 20926-20937. DOI: 10.1039/c5cp06600j
412. R. Sure, S. Grimme, Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods, Chem. Commun. (2016), 52, 9893-9896. DOI: 10.1039/c6cc03664c
411. S. Grimme, C. Bannwarth, Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB), J. Chem. Phys. (2016), 145, 054103. DOI: 10.1063/1.4959605
410. J. G. Brandenburg, S. Grimme, Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods, Acta Cryst. (2016), B72, 502-513. DOI: 10.1107/S2052520616007885
409. A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, R. A. DiStasio Jr, A. Dzyabchenko, B. P. van Eijck, D. M. Elking, J. A. van den Ende, J. C. Facelli, M. B. Ferraro, L. Fusti-Molnar, C.-. Gatsiou, T. S. Gee, R. de Gelder, L. M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D. W. M. Hofmann, J. Hoja, R. K. Hylton, L. Iuzzolino, W. Jankiewicz, D. T. de Jong, J. Kendrick, N. J. J. de Klerk, H.-Y. Ko, L. N. Kuleshova, X. Li, S. Lohani, F. J. J. Leusen, A. M. Lund, J. Lv, Y. Ma, N. Marom, A. E. Masunov, P. McCabe, D. P. McMahon, H. Meekes, M. P. Metz, A. J. Misquitta, S. Mohamed, B. Monserrat, R. J. Needs, M. A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A. R. Oganov, A. M. Orendt, G. I. Pagola, C. C. Pantelides, C. J. Pickard, R. Podeszwa, L. S. Price, S. L. Price, A. Pulido, M. G. Read, K. Reuter, E. Schneider, C. Schober, G. P. Shields, P. Singh, I. J. Sugden, K. Szalewicz, C. R. Taylor, A. Tkatchenko, M. E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R. E. Watson, G. A. de Wijs, J. Yang, Q. Zhu, C. R. Grooma,
Report on the sixth blind test of organic crystal structure prediction methods, Acta Cryst. (2016), B72, 439-459. DOI: 10.1107/S2052520616007447
408. J. P. Gölz, Y. NejatyJahromy, M. Bauer, A. Muhammad, G. Schnakenburg, S. Grimme, O. Schiemann, D. Menche, Design, Synthesis, EPR-Studies and Conformational Bias of Novel Spin-Labeled DCC-Analogues for the Highly Regioselective Labeling of Aliphatic and Aromatic Carboxylic Acids, Chem. Eur. J. (2016), 22, 9591-9598. DOI: 10.1002/chem.201600528
407. D. Schwarz G. Henriques, K. Zimmer, S. Klare, A. Meyer, E. Rojo-Wiechel, M. Bauer, R. Sure, S. Grimme, O. Schiemann, R. A. Flowers II, A. Gansäuer, Highly Active Titanocene Catalysts for Epoxide Hydrosilylation: Synthesis, Theory, Kinetics, EPR Spectroscopy, Angew. Chem. Int. Ed. (2016), 55, 7671-7675. DOI: 10.1002/anie.201601242
406. M. Allan, K. Regeta, J. D. Gorfinkiel, Z. Mašín, S. Grimme, C. Bannwarth, Recent research directions in Fribourg: nuclear dynamics in resonances revealed by 2-dimensional EEL spectra, electron collisions with ionic liquids and electronic excitation of pyrimidine, Eur. Phys. J. D (2016), 70, 123. DOI: 10.1140/epjd/e2016-70153-2
405. T. Wang, L. Liu, S. Grimme, C. G. Daniliuc, G. Kehr, G. Erker, Cyclic Amine/Borane Lewis Pairs by the Reaction of N,N-Diallylaniline with Lancaster´s H2B-C6F5 Reagent, Chem. Asian J. (2016), 11, 1394-1399. DOI: 10.1002/asia.201600060
404. M. Masnyk, A. Butkiewicz, M. Górecki, R. Luboradzki, C. Bannwarth, S. Grimme, J. Frelek, Synthesis and Comprehensive Structural and Chiroptical Characterization of Enones Derived from (–)-α-Santonin by Experiment and Theory, J. Org. Chem. (2016), 81, 4588-4600. DOI:10.1021/acs.joc.6b00416
403. J. G. Brandenburg, E. Caldeweyher, S. Grimme, Screened exchange hybrid density functional for accurate and efficient structures and interaction energies, Phys. Chem. Chem. Phys. (2016), 18, 15519-15523. DOI: 10.1039/c6cp01697a
402. C. A. Bauer, S. Grimme, How to Compute Electron Ionization Mass Spectra from First Principles, J. Phys. Chem. A (2016), 120, 3755-3766. DOI: 10.1021/acs.jpca.6b02907
401. T. Özgün, K.-Y. Ye, C. G. Daniliuc, B. Wibbeling, L. Liu, S. Grimme, G. Kehr, G. Erker, Why Does the Intramolecular Trimethylene-Bridged Frustrated Lewis Pair Mes2PCH2CH2CH2B(C6F5)2 Not Activate Dihydrogen?, Chem. Eur. J. (2016), 22, 5988-5995. DOI: 10.1002/chem.201505200
400. S. Grimme, A. Hansen, J. G. Brandenburg, C. Bannwarth, Dispersion-Corrected Mean-Field Electronic Structure Methods, Chem. Rev. (2016), 116, 5105-5154. DOI: 10.1021/acs.chemrev.5b00533
399. C. Bannwarth, J. Seibert, S. Grimme, Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach, CHIRALITY (2016), 28, 365-369. DOI: 10.1002/chir.22594
398. R. Sure, J. G. Brandenburg, S. Grimme, Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources, ChemistryOpen (2016), 5, 94-109. DOI: 10.1002/open.201500192
397. C. Honacker, Z.-W. Qu, J. Tannert, M. Layh, A. Hepp, S. Grimme, W. Uhl, Functionalized alkynyl-chlorogermanes: hydrometallation, Ge-Cl bond activation, Ge-H bond formation and chlorine-tert-butyl exchange via a transient germyl cation, Dalton Trans. (2016), 45, 6159-6174. DOI: 10.1039/c5dt03918e
396. S. Tamke, Z.-W. Qu, N. A. Sitte, U. Flörke, S. Grimme, J. Paradies, Frustrated Lewis Pair-Catalyzed Cycloisomerization of 1,5-Enynes via a 5-endo-dig Cyclization/Protodeborylation Sequence, Angew. Chem. Int. Ed. (2016), 55, 4336-4339. DOI: 10.1002/anie.201511921
395. C. Schweez, P. Shushkov, S. Grimme, S. Höger, Synthesis and Dynamics of Nanosized Phenylene-Ethynylene-Butadiynylene Rotaxanes and the Role of Shape Persistence, Angew. Chem. Int. Ed. (2016), 55, 3328-3333. DOI: 10.1002/anie.201509702
394. L. E. Longobardi, L. Liu, S. Grimme, D. W. Stephan, Stable Borocyclic Radicals via Frustrated Lewis Pair Hydrogenations, J. Am. Chem. Soc. (2016), 138, 2500-2503. DOI:10.1021/jacs.5b12823
393. E. I. Musina, A. V. Shamsieva, I. D. Strelnik, T. P. Gerasimova, D. B. Krivolapov, I. E. Kolesnikov, E. V. Grachova, S. P. Tunik, C. Bannwarth, S. Grimme, S. A. Katsyuba, A. A. Karasika, O. G. Sinyashin, Synthesis of novel pyridyl containing phospholanes and their polynuclear luminescent copper(I) complexes, Dalton Trans. (2016), 45, 2250-2260. DOI: 10.1039/c5dt03346b
392. Y.-Q. Zhang, V. Jakoby, K. Stainer, A. Schmer, S. Klare, M. Bauer, S. Grimme, J. M. Cuerva, A. Gansäuer, Amide-Substituted Titanocenes in Hydrogen-Atom Transfer Catalysis, Angew. Chem. Int. Ed. (2016), 55, 1523-1526. DOI: 10.1002/anie.201509548



391. N. Struch, J. G. Brandenburg, G. Schnakenburg, N. Wagner, J. Beck, S. Grimme, A. Lützen, A Case Study of Mechanical Strain in Supramolecular Complexes to Manipulate the Spin State of Iron(II) Centres, Eur. J. Inorg. Chem. (2015), 2015, 5503-5510. DOI: 10.1002/ejic.201501057
390. G.-Q. Chen, F. Türkyilmaz, C. G. Daniliuc, C. Bannwarth, S. Grimme, G. Kehr, G. Erker, Enamine/butadienylborane cycloaddition in the frustrated Lewis pair regime, Org. Biomol. Chem. (2015), 13, 10477-10486. DOI: 10.1039/c5ob01602a
389. F. A. Tsao, L. Cao, S. Grimme, D. W. Stephan, Double FLP-Alkyne Exchange Reactions: A Facile Route to Te/B Heterocycles, J. Am. Chem. Soc. (2015), 137, 13264-13267. DOI: 10.1021/jacs.5b09526
388. 2H. Kruse, A. Mladek, K. Gkionis, A. Hansen, S. Grimme, J. Sponer, Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit, J. Chem. Theory Comput. (2015), 11, 4972-4991. DOI: 10.1021/acs.jctc.5b00515
387. I. Chatterjee, Z.-W. Qu, S. Grimme, M. Oestreich, B(C6F5)3-Catalyzed Transfer of Dihydrogen from One Unsaturated Hydrocarbon to Another, Angew. Chem. Int. Ed. (2015), 54, 12158-12162. DOI: 10.1002/anie.201504941
386. A. Jarzebski, C. Bannwarth, C. Tenten, C. Benkhäuser, G. Schnakenburg, S. Grimme, A. Lützen, Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Tröger's Base Derivatives: Part III, Synthesis (2015), 47, 3118-3132. DOI: 10.1055/s-0035-1560181
385. S. Grimme, A. Hansen, A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects, Angew. Chem. Int. Ed. (2015), 54, 12308-12313. DOI: 10.1002/anie.201501887
384. G. Dyker, C. Dietz, S. Grimme, I. M. Oppel, M. Richter, Conformative alignment of isoquinolinyl substituents at the resorcinarene rim, Tetrahedron (2015), 71, 5830-5834. DOI: 10.1016/j.tet.2015.05.097
383. M. Mehta, M. H. Holthausen, I. Mallov, M. Pérez, Z.-W. Qu, S. Grimme, D. W. Stephan, Catalytic Ketone Hydrodeoxygenation Mediated by Highly Electrophilic Phosphonium Cations, Angew. Chem. Int. Ed. (2015), 54, 8250-8254. DOI: 10.1002/anie.201502579
382. R. Sure, S. Grimme, Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes, J. Chem. Theory Comput. (2015), 11, 3785-3801. DOI: 10.1021/acs.jctc.5b00296
Erratum: R. Sure, S. Grimme, Correction to Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes, J. Chem. Theory Comput. (2015), 11, 5990-5990. DOI: 10.1021/acs.jctc.5b01016
381. C. A. Bauer, S. Grimme, Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases uracil, thymine, cytosine, and guanine, Eur. J. Mass Spectrom. (2015), 21, 125-140. DOI: 10.1255/ejms.1313
380. S. Grimme, J. G. Brandenburg, C. Bannwarth, A. Hansen, Consistent structures and interactions by density functional theory with small atomic orbital basis sets, J. Chem. Phys. (2015), 143, 054107. DOI: 10.1063/1.4927476
379. B. Hartke, S. Grimme, Reactive force fields made simple, Phys. Chem. Chem. Phys. (2015), 17, 16715-16718. DOI: 10.1039/c5cp02580j
378. J. Yu, G. Kehr, C. G. Daniliuc, C. Bannwarth, S. Grimme, G. Erker, Direct synthesis of a geminal zwitterionic phosphonium/hydridoborate system – developing an alternative tool for generating frustrated Lewis pair hydrogen activation systems, Org. Biomol. Chem. (2015), 13, 5783-5792. DOI: 10.1039/c5ob00634a
377. K. Regeta, C. Bannwarth, S. Grimme, M. Allan, Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method, Phys. Chem. Chem. Phys. (2015), 17, 15771-15780. DOI: 10.1039/c5cp01417d
376. Q. Peng, Rahul, G. Wang, G.-R. Liu, S. Grimme and S. De, Predicting Elastic Properties of β-HMX from First-Principles Calculations, J. Phys. Chem. B(2015), 119, 5896-5903. DOI: 10.1021/acs.jpcb.5b00083
375. J. Chattoraj, T. Risthaus, O. Rubner, A. Heuer, S. Grimme, A multi-scale approach to characterize pure CH4, CF4, and CH4/CF4 mixtures, J. Chem. Phys. (2015), 142, 164508. DOI: 10.1063/1.4919079
374. C. Bannwarth, S. Grimme, Electronic Circular Dichroism of Highly π-Conjugated Systems: Breakdown of the Tamm−Dancoff/Configuration Interaction Singles Approximation, J. Phys. Chem. A, (2015), 119, 3653-3662. DOI: 10.1021/acs.jpca.5b01680
373. M. Pérez, Z.-W. Qu, C. B. Caputo, V. Podgorny, L. J. Hounjet, A. Hansen, R. Dobrovetsky, S. Grimme, D. W. Stephan, Hydrosilylation of Ketones, Imines and Nitriles Catalysed by Electrophilic Phosphonium Cations: Functional Group Selectivity and Mechanistic Considerations, Chem. Eur. J., (2015), 21, 6491-6500 DOI: 10.1002/chem.201406356
372. J. G. Brandenburg, T. Maas, S. Grimme, Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs, J. Chem. Phys., (2015), 142, 124104. DOI: 10.1063/1.4916070
371. N. Tasinato, S. Grimme, Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2, Phys. Chem. Chem. Phys., (2015), 17, 5659-5669. DOI: 10.1039/c4cp05680a
370. Z.-W. Qu, A. Hansen, S. Grimme, Co-C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?, J. Chem. Theory Comput., (2015), 11, 1037-1045. DOI: 10.1021/acs.jctc.5b00007
369. C. Bannwarth, A. Hansen, S. Grimme, The Association of Two "Frustrated" Lewis Pairs by Stateof-the-Art Quantum Chemical Methods, Isr. J. Chem., (2015), 55, 235-242. DOI: 10.1002/ijch.201400138
368. W. Uhl, J. Tannert, C. Honacker, M. Layh, Z.-W. Qu, T. Risthaus, S. Grimme, Cooperative GeN Bond Activation in Aluminium-Functionalised Aminogermanes and Spontaneous Imine Elimination via an Intermediate Germyl Cation, Chem. Eur. J., (2015), 21, 2638-2650. DOI: 10.1002/chem.201405989
367. J. Antony, R. Sure, S. Grimme, Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics, Chem. Commun., (2015), 51, 1764-1774. DOI: 10.1039/c4cc06722c
366. A. Gansäuer, D. v. Laufenberg, C. Kube, T. Dahmen, A. Michelmann, M. Behlendorf, R. Sure, M. Seddiqzai, S. Grimme, D. V. Sadasivam, G. D. Fianu, R. A. Flowers, Mechanistic Study of the Titanocene(III)-Catalyzed Radical Arylation of Epoxides, Chem. Eur. J., (2015), 21, 280-289. DOI: 10.1002/chem.201404404
365. M. Steinmetz, A. Hansen, S. Ehrlich, T. Risthaus, S. Grimme, Accurate Thermochemistry for Large Molecules with Modern Density Functionals, Top. Curr. Chem., (2015), 365, 1-23. DOI: 10.1007/128_2014_543



364. C. A. Bauer, S. Grimme, Elucidation of Electron Ionization Induced Fragmentations of Adenine by Semiempirical and Density Functional Molecular Dynamics, J. Phys. Chem. C, (2014), 118, 11479-11484. DOI: 10.1021/jp5096618
363. J. G. Brandenburg, M. Hochheim, T. Bredow, S. Grimme, Low-Cost Quantum Chemical Methods for Noncovalent Interactions, J. Phys. Chem. Lett., (2014), 5, 4275-4284. DOI: 10.1021/jz5021313
362. L. Goerigk, S. Grimme, Double-hybrid density functionals, WIREs Comput. Mol. Sci., (2014), 4, 576-600. DOI: 10.1002/wcms.1193
361. V. Nesterov, Z.-W. Qu, G. Schnakenburg, S. Grimme, R. Streubel, Selective phosphanyl complex trapping using TEMPO. Synthesis and reactivity of P-functional P-nitroxyl phosphane complexes, Chem. Commun., (2014), 50, 12508-12511. DOI: 10.1039/c4cc06084a
360. C. A. Bauer, S. Grimme, First principles calculation of electron ionization mass spectra for selected organic drug molecules, Org. Biomol. Chem., (2014), 12, 8737-8744. DOI: 10.1039/c4ob01668h
359. E. E. Zvereva, S. Grimme, S. A. Katsyuba, V. V. Ermolaev, D. A. Arkhipova, N. Yan, V. A. Miluykov, O. G. Sinyashina, A. Aleksandrove, Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study, Phys. Chem. Chem. Phys., (2014), 16, 20672-20680. DOI: 10.1039/c4cp02547d
358. J. G. Brandenburg, G. Bender, J. Ren, A. Hansen, S. Grimme, H. Eckert, C. G. Daniliuc, G. Kehr, G. Erker, Crystal Packing Induced Carbon–Carbon Double–Triple Bond Isomerization in a Zirconocene Complex, Organometallics, (2014), 33, 5358-5364. DOI: 10.1021/om500678p
357. S. Grimme, A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations, J. Chem. Theory Comput., (2014), 10, 4497-4514. DOI: 10.1021/ct500573f
356. A. Hansen, C. Bannwarth, S. Grimme, P. Petrović, C. Werl, J.-P. Djukic, The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the 'Right Answer for the Right Reason', ChemistryOpen, (2014), 3, 177-189. DOI: 10.1002/open.201402017
355. D. Schweinfurth, S. Demeshko, S. Hohloch, M. Steinmetz, J. G. Brandenburg, S. Dechert, F. Meyer, S. Grimme, B. Sarkar, Spin Crossover in Fe(II) and Co(II) Complexes with the Same Click-Derived Tripodal Ligand, Inorg. Chem., (2014), 53, 8203-8212. DOI: 10.1021/ic500264k
354. C. Gütz, R. Hovorka, N. Struch, J. Bunzen, G. Meyer-Eppler, Z.-W. Qu, S. Grimme, F. Topić, K. Rissanen, M. Cetina, M. Engeser, A. Lützen, Enantiomerically Pure Trinuclear Helicates via Diastereoselective Self-Assembly and Characterization of Their Redox Chemistry, J. Am. Chem. Soc., (2014), 136, 11830-11838. DOI: 10.1021/ja506327c
353. J. Moellmann, S. Grimme, DFT-D3 Study of Some Molecular Crystals, J. Phys. Chem. C, (2014), 118, 7615-7621. DOI: 10.1021/jp501237c
352. S. Grimme, Dispersion Interaction and Chemical Bonding in The Chemical Bond: Chemical Bonding Across the Periodic Table. Edited by G. Frenking and S. Shaik, Wiley (2014), 477-499.
351. P. V. Petrovic´, S. Grimme, S. D. Zaric´, M. Pfeffer, J.-P. Djukic, Experimental and theoretical investigations of the self-association of oxaliplatin, Phys. Chem. Chem. Phys, (2014), 16, 14688. DOI: 10.1039/c4cp01500b
350. T. Risthaus, M. Steinmetz, S. Grimme, Implementation of Nuclear Gradients of Range-Separated Hybrid Density Functionals and Benchmarking on Rotational Constants for Organic Molecules, J. Comp. Chem., (2014) 35, 1509-1516. DOI: 10.1002/jcc.23649
349. R. Liedtke, F. Scheidt, J. Ren, B. Schirmer, A. J. P. Cardenas, C. G. Daniliuc, H. Eckert, T. H. Warren, S. Grimme, G. Kehr, G. Erker, Frustrated Lewis Pair Modification by 1,1-Carboboration: Disclosure of a Phosphine Oxide Triggered Nitrogen Monoxide Addition to an Intramolecular P/B Frustrated Lewis Pair, J. Am. Chem. Soc., (2014), 136, 9014-9027. DOI: 10.1021/ja5028293
348. G. Meyer-Eppler, R. Sure, A. Schneider, G. Schnakenburg, S. Grimme, A. Lützen, Synthesis, Chiral Resolution, and Absolute Configuration of Dissymmetric 4,15-Difunctionalized [2.2]Paracyclophanes, J. Org. Chem., (2014), 79, 6679-6687. DOI: 10.1021/jo501212t
347. C. Bannwarth, S. Grimme, A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules, Comput. Theor. Chem., (2014), 1040-1041,45-53. DOI: 10.1016/j.comptc.2014.02.023
346. F. Malberg, J. G. Brandenburg, W. Reckien, O. Hollóczki, S. Grimme, B. Kirchner, Substitution effect and effect of axle's flexibility at (pseudo-)rotaxanes, Beilstein J. Org. Chem. (2014), 10, 1299-1307. DOI: 10.3762/bjoc.10.131
345 J. G. Brandenburg, S. Grimme, Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB), J. Phys. Chem. Lett., (2014) 5, 1785-1789. DOI: 10.1021/jz500755u
344 T. Risthaus, A. Hansen, S. Grimme, Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application, Phys. Chem. Chem. Phys, (2014) 16, 14408. DOI: 10.1039/c3cp54517b
343 J. G. Brandenburg, S. Grimme, Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction, Top. Curr. Chem., (2014) 345, 1-23. DOI: 10.1007/128_2013_488

R. Sure, J. Antony, S. Grimme, Blind Prediction of Binding Affinities for Charged Supramolecular Host-Guest Systems: Achievements and Shortcomings of DFT-D3, J. Phys. Chem. B, (2014) 118, 3431-3440. DOI: 10.1021/jp411616b


T. Wiegand, H. Eckert, J. Ren, G. Brunklaus, R. Fröhlich, C. G. Daniliuc, G. Lübbe, K. Bussmann, G. Kehr, G. Erker, S. Grimme, Indirect “No-Bond” 31P31P Spin-Spin Couplings in P,P-[3]Ferrocenophanes: Insights from Solid-State NMR Spectroscopy and DFT Calculations, J. Phys. Chem. A, (2014) 118, 2316-2331. DOI: 10.1021/jp500172b


Y. Hasegawa, G. Kehr, S. Ehrlich, S. Grimme, C. G. Daniliuc, G. Erker, The frustrated Lewis pair pathway to methylene phosphonium systems, Chem. Sci., (2014) 5, 797-803. DOI: 10.1039/c3sc52327f


A. Gansäuer, C. Kube, Kim Daasbjerg, R. Sure, S. Grimme, G. D. Fianu, D. V. Sadasivam, R. A. Flowers, Substituent Effects and Supramolecular Interactions of Titanocene(III) Chloride: Implications for Catalysis in Single Electron Steps, J. Am. Chem. Soc., (2014) 136, 1663-1671. DOI: 10.1021/ja4121567


C. Gütz, R. Hovorka, C. Klein, Q.-Q. Jiang, C. Bannwarth, M. Engesser, C. Schmuck, W. Assenmacher, W. Mader, F. Topic, K. Rissanen, S. Grimme, A. Lützen, Enantiomerically Pure [M6L12] or [M12L24] Polyhedra from Flexible Bis(Pyridine) Ligands, Angew. Chem. Int. Ed., (2014) 53, 1693-1698. DOI: 10.1002/anie.201308651


J. C. M. Pereira, M. Sajid, G. Kehr, A. M. Wright, B. Schirmer, Z.-W. Qu, S. Grimme, G. Erker, P. C. Ford, Reaction of Bridged Frustrated Lewis Pairs with Nitric Oxide: A Kinetics Study, J. Am. Chem. Soc., (2014) 136, 513-519. DOI: 10.1021/ja4118335




M. Sajid, A. Lawzer, W. Dong, C. Rosorius, W. Sander, B. Schirmer, S. Grimme, C. G. Daniliuc, G. Kehr, G. Erker, Carbonylation Reactions of Intramolecular Vicinal Frustrated Phosphane/Borane Lewis Pairs, J. Am. Chem. Soc., (2013) 135, 18567-18574. DOI: 10.1021/ja408815k


S. Gohr, S. Grimme, T. Söhnel, B. Paulus, P. Schwerdtfeger, Pressure dependent stability and structure of carbon dioxide – A density functional study including long-range corrections, J. Chem. Phys., (2013) 139, 174501. DOI: 10.1063/1.4826929


D. Kubala, K. Regeta, R. Janečková, J. Fedor, S. Grimme, A. Hansen, P. Nesvadba, M. Allan, The electronic structure of TEMPO, its cation and anion, Mol. Phys., (2013), 111, 2033-2040. DOI: 10.1080/00268976.2013.781695


G. Ohlendorf, C. W. Mahler, S.-S. Jester, G. Schnakenburg, S. Grimme, S. Höger, Highly Strained Phenylene Bicyclophanes, Angew. Chem. Int. Ed., (2013), 52, 12086-12090. DOI: 10.1002/anie.201306299


J. G. Brandenburg, M. Alessio, B. Civalleri, M. F. Peintinger, T. Bredow, S. Grimme, Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations, J. Phys. Chem. A, (2013), 117, 9282-9292. DOI: 10.1021/jp406658y


J. G. Brandenburg, S. Grimme, A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal, Theor. Chem. Acc., (2013), 132, 1399. DOI: 10.1007/s00214-013-1399-8


S. Ehrlich, H. F. Bettinger, S. Grimme, Dispersion-Driven Conformational Isomerism in s-Bonded Dimers of Larger Acenes, Angew. Chem. Int. Ed., (2013), 52, 10892-10895. DOI: 10.1002/anie.201304674


E. E. Zvereva, S. Grimme, S. A. Katsyuba, T. I. Burganov, A. A. Zagidullin, V. A. Milyukov, O. G. Sinyashin, Application of Time-Dependent Density Functional Theory and Optical Spectroscopy toward the Rational Design of Novel 3,4,5-Triaryl-1-R-1,2-diphospholes, J. Phys. Chem. A, (2013), 117, 6827-6834. DOI: 10.1021/jp4043914


S. Grimme, M. Steinmetz, Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase, Phys. Chem. Chem. Phys., (2013), 15, 16031-16042. DOI: 10.1039/c3cp52293h


A. Gansäuer, M. Seddiqzai, T. Dahmen, R. Sure, S. Grimme, Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines, Beilstein J. Org. Chem., (2013), 9, 1620-1629. DOI: 10.3762/bjoc.9.185


M. Plois, R. Wolf, W. Hujo, S. Grimme, Towards Reagents for Bimetallic Activation Reactions: Polyhydride Complexes with Ru2H3, Ru2ZnH6, and Cu2Ru2H6 Cores, Eur. J. Inorg. Chem., (2013), 2013, 3039-3048. DOI: 10.1002/ejic.201300233


J. Šponer, A. Mládek N. Šcpačková, X. Cang, T. E. Cheatham III, S. Grimme, Relative Stability of Different DNA Guanine Quadruplex Stem Topologies Derived Using Large-Scale Quantum-Chemical Computations, J. Am. Chem. Soc., (2013), 135, 9785-9796. DOI: 10.1021/ja402525c


B.-H. Xu, K. Bussmann, R. Fröhlich, C. G. Daniliuc, J. G. Brandenburg, S. Grimme, G. Kehr, G. Erker, An Enamine/HB(C6F5)2 Adduct as a Dormant State in Frustrated Lewis Pair Chemistry, Organometallics, (2013), 32, 6745-6752 DOI: /10.1021/om4004225


W. Uhl, J. Tannert, M. Layh, A. Hepp, S. Grimme, T. Risthaus, Cooperative Ge–N Bond Activation in Hydrogallation Products of Alkynyl(diethylamino)germanes (Et2N)n Ge(C≡CtBu)4-n, Organometallics, (2013), 32, 6770-6779 DOI: 10.1021/om400543v


J. Moellmann and S. Grimme, Influence of Crystal Packing on an Organometallic Ruthenium(IV) Complex Structure: The Right Distance for the Right Reason, Organometallics, (2013), 32, 3784-3787. DOI: 10.1021/om400386x


J. G. Brandenburg, S. Grimme, P. G. Jones, G. Markopoulos, H. Hopf, M. K. Cyranski, and D. Kuck, Unidirectional Molecular Stacking of Tribenzotriquinacenes in the Solid State: A Combined X-Ray and Theoretical Study, Chem. Eur. J., (2013), 19, 9930-9938. DOI: 10.1002/chem.201300761


S. Grimme, A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules, J. Chem. Phys., (2013), 138, 244104. DOI: 10.1063/1.4811331


L. J. Hounjet, C. Bannwarth, C. N. Garon, C. B. Caputo, S. Grimme, and D. W. Stephan, Combinations of Ethers and B(C6F5)3 Function as Hydrogenation Catalysts, Angew. Chem. Int. Ed., (2013), 52, 7492-7495. DOI: 10.1002/anie.201303166


R. Sure and S. Grimme, Corrected Small Basis Set Hartree-Fock Method for Large Systems, J. Comp. Chem., (2013), 34, 1672-1685. DOI: 10.1002/jcc.23317


M. Steinmetz, S. Grimme, Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts, ChemistryOpen, (2013), 2, 115-124. DOI: 10.1002/open.201300012


L. Greb, S. Tussing, B. Schirmer, P. Oña-Burgos, K. Kaupmees, M. Lõkov, I. Leito, S. Grimme and J. Paradies, Electronic effects of triarylphosphines in metal-free hydrogen activation: a kinetic and computational study, Chem. Sci., (2013), 4, 2788. DOI: 10.1039/c3sc50347j


R. C. Samanta, S. De Sarkar, R. Fröhlich, S. Grimme and A. Studer, N-Heterocyclic carbene (NHC) catalyzed chemoselective acylation of alcohols in the presence of amines with various acylating reagents, Chem. Sci., (2013), 4, 2177. DOI: 10.1039/c3sc00099k


T. Wiegand, H. Eckert, S. Grimme, J. Malberg, R. Wolf, Solid state NMR studies and chemical shift calculations of a gold(I) complex with a diphosphacyclobutadiene cobaltate sandwich anion, Solid State Nuclear Magnetic Resonance, (2013), 53, 13-19. DOI: 10.1016/j.ssnmr.2013.03.001


S. Grimme, Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules, Angew. Chem. Int. Ed., (2013), 52, 6306-6312. DOI: 10.1002/anie.201300158


M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme, Modeling Transition Metal Reactions with Range-Separated Functionals, J. Chem. Theory Comput., (2013), 9, 2286-2299. DOI: 10.1021/ct301112m


T. Wiegand, H. Eckert, and S. Grimme, Solid-State NMR as a Spectroscopic Tool for Characterizing Phosphane-Borane Frustrated Lewis Pairs, Top Curr Chem, (2013), 332, 291-346. DOI: 10.1007/128_2012_386


B. Schirmer and S. Grimme, Quantum Chemistry of FLPs and Their Activation of Small Molecules: Methodological Aspects, Top Curr Chem, (2013), 332, 213-230. DOI: 10.1007/128_2012_389


Y. Jiang, B. Schirmer, O. Blacque, T. Fox, S. Grimme and H. Berke, The "Catalytic Nitrosyl Effect": NO Bending Boosting the Efficiency of Rhenium Based Alkene Hydrogenations, J. Am. Chem. Soc., (2013), 135, 4088-4102. DOI: 10.1021/ja400135d


T. Risthaus and S. Grimme, Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes, J. Chem. Theory Comput., (2013), 9, 1580-1591. DOI: 10.1021/ct301081n


M. Sajid, L.-M. Elmer, C. Rosorius, C. G. Daniliuc, S. Grimme, G. Kehr, and G. Erker, Facile Carbon Monoxide Reduction at Intramolecular Frustrated Phosphane/Borane Lewis Pair Templates, Angew. Chem. Int. Ed., (2013), 52, 2243-2246. DOI: 10.1002/anie.201208750


S. Ehrlich, J. Möllmann, and S. Grimme, Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems, Acc. Chem. Res., (2013), 46, 916-926. DOI:10.1021/ar3000844


J. Antony, B. Alameddine, T. A. Jenny, and S. Grimme, Theoretical Study of the Stacking Behavior of Selected Polycondensed Aromatic Hydrocarbons with Various Symmetries, J. Phys. Chem. A, (2013), 117, 616-625. DOI:/10.1021/jp3075207


M. Plois, W. Hujo, S. Grimme, C. Schwickert, E. Bill, B. de Bruin, R. Pöttgen, and R. Wolf, Open-Shell First-Row Transition-Metal Polyhydride Complexes Based on the fac-[RuH3(PR3)3]- Building Block, Angew. Chem. Int. Ed., (2013), 52, 1314-1318. DOI:10.1002/anie.201205209


M. Sajid, A. Klose, B. Birkmann, L. Liang, B. Schirmer, T. Wiegand, H. Eckert, A. J. Lough, R. Fröhlich, C. G. Daniliuc, S. Grimme, D. W. Stephan, G. Kehr and G. Erker, Reactions of phosphorus/boron frustrated Lewis pairs with SO2, Chem. Sci., (2013), 4, 213. DOI:10.1039/C2SC21161K


W. Hujo and S. Grimme, Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions, J. Chem. Theory Comput., (2013), 9, 308-315. DOI:10.1021/ct300813c




H. Kruse, L. Goerigk, and S. Grimme, Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem, J. Org. Chem., (2012), 77, 10824-10834. DOI:10.1021/jo302156p


S. Ehrlich and S. Grimme, Comment on ‘Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods’, Comput. Theor. Chem., (2012), 999, 152-153. DOI:10.1016/j.comptc.2012.08.028


M. Krykunov, S. Grimme and T. Ziegler, Accurate Theoretical Description of the 1La and 1Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation, J. Chem. Theory Comput., (2012), 8, 4434-4440. DOI:10.1021/ct300372x


I. Fishtik and S. Grimme, Accurate evaluation of the resonance energies of benzene and pyridine via cyclic reference state, Phys. Chem. Chem. Phys., (2012), 14, 15888-15896. DOI:10.1039/C2CP42677C


G. Bender, G. Kehr, C. G. Daniliuc, Q. M. Dao, S. Ehrlich, S. Grimme and G. Erker, Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexes, Chem. Commun., (2012), 48, 11085-11087. DOI:10.1039/C2CC36189B


S. Grimme, L. Goerigk and R. F. Fink, Spin-component-scaled electron correlation methods, WIREs Comput Mol Sci, (2012), 2, 886-906. DOI:10.1002/wcms.1110


J. Möllmann, S. Ehrlich, R. Tonner and S. Grimme, A DFT-D study of structural and energetic properties of TiO2 modifications, J. Phys.: Condens. Matter, (2012), 24, 424206. DOI:10.1088/0953-8984/24/42/424206


L. Greb, P. Oña-Burgos, B. Schirmer, S. Grimme, D. W. Stephan, and J. Paradies, Metal-free Catalytic Olefin Hydrogenation: Low-Temperature H2 Activation by Frustrated Lewis Pairs, Angew. Chem. Int. Ed., (2012), 51, 10164-10168. DOI:10.1002/anie.201204007


W. Iali, P. Petrović, M. Pfeffer, S. Grimme and J.-P. Djukic, The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils, Dalton Trans., (2012), 41, 12233. DOI:10.1039/C2DT31363D


C. Lohre, C. Nimphius a, M. Steinmetz, S. Würtz, R. Fröhlich, C. G. Daniliuc, S. Grimme, F. Glorius, Investigation of the complexation behaviour and catalysis of IBiox-[(—)-menthyl]•HOTf, Tetrahedron, (2012), 68, 7636-7644. DOI:10.1016/


S. Grimme, Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory, Chem. Eur. J., (2012), 18, 9955-9964. DOI:10.1002/chem.201200497


C. Mück-Lichtenfeld and S. Grimme, Theoretical analysis of cooperative effects of small molecule activation by frustrated Lewis pairs, Dalton Trans., (2012), 41, 9111. DOI:10.1039/c2dt30562c


P. Feldhaus, B. Schirmer, B. Wibbeling, C. G. Daniliuc, R. Fröhlich, S. Grimme, G. Kehr and G. Erker, Frustrated Lewis pair addition to conjugated diynes: Formation of zwitterionic 1,2,3-butatriene derivatives, Dalton Trans., (2012), 41, 9135. DOI:10.1039/c2dt30321c


L. Goerigk, H. Kruse, S. Grimme, Theoretical Electronic Circular Dichroism, Spectroscopy of Large Organic and Supramolecular Systems in Copmrehensive Chiroptical Spectroscopy, Volume 1: Instrumentation, Methodologies and Theoretical Simulations, First Edition. Edited by N. Berova, P. L. Polavarapu, K. Nakanishi and R. W. Woody, Wiley (2012), 643-673


M. Steinmetz, K. Ueda, S. Grimme, J. Yamaguchi, S. Kirchberg, K. Itami, and A. Studer, Mechanistic Studies on the Pd-catalyzed Direct C-H Arylation of 2- Substituted Thiophene Derivatives with Arylpalladium Bipyridyl Complexes, Chem. Asian J., (2012), 7, 1256-1260. DOI:10.1002/asia.201101011


J. Antony, S. Grimme, Fully Ab Initio Protein-Ligand Interaction Energies with Dispersion Corrected Density Functional Theory, J. Comp. Chem., (2012), 33, 1730-1739. DOI:10.1002/jcc.23004


M. Sajid, A. Stute, A. J. P. Cardenas, B. J. Culotta, J. A. M. Hepperle, T. H. Warren, B. Schirmer, S. Grimme, A. Studer, C. G. Daniliuc, R. Fröhlich, J. L. Petersen, G. Kehr, and G. Erker, N,N-Addition of Frustrated Lewis Pairs to Nitric Oxide: An Easy Entry to a Unique Family of Aminoxyl Radicals, J. Am. Chem. Soc., (2012), 134, 10156-10168. DOI:10.1021/ja302652a


V. Nesterov, S. Schwieger, G. Schnakenburg, S. Grimme, and R. Streubel, SET Oxidation of Li/X Phosphinidenoid Complexes by TEMPO, Organometallics, (2012), 31, 3457-3459. DOI:10.1021/om300099g


R. K. Schmidt, K. Müther, C. Mück-Lichtenfeld, S. Grimme, and M. Oestreich, Silylium Ion-Catalyzed Challenging Diels-Alder Reactions: The Danger of Hidden Proton Catalysis with Strong Lewis Acids, J. Am. Chem. Soc., (2012), 134, 4421-4428. DOI:10.1021/ja211856m


W. Li, S. Grimme, H. Krieg, J. Möllmann, and J. Zhang, Accurate Computation of Gas Uptake in Microporous Organic Molecular Crystals, J. Phys. Chem. C, (2012), 116, 8865-8871. DOI:10.1021/jp2112632


H. Kruse, S. Grimme, A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems, J. Chem. Phys., (2012), 136, 154101. DOI:10.1063/1.3700154


S. Grimme, Comment on: "On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions" by H. Jacobsen and L. Cavallo, ChemPhysChem, (2012), 13, 1407-1409. DOI:10.1002/cphc.201200094


M. P. Waller, H. Kruse, C. Mück-Lichtenfeld, S. Grimme, Investigating inclusion complexes using quantum chemical methods, Chem. Soc. Rev., (2012), 41, 3119-3128. DOI:10.1039/C2CS15244D


T. Mahdi, Z. M. Heiden, S. Grimme, D. W. Stephan, Metal-Free Aromatic Hydrogenation: Aniline to Cyclohexyl-amine Derivatives, J. Am. Chem. Soc. (2012), 134, 4088-4091. DOI:10.1021/ja300228a


S. Grimme, W. Hujo, B. Kirchner, Performance of dispersion-corrected density functional theory for the interactions in ionic liquids, Phys. Chem. Chem. Phys., (2012), 14, 4875-4883. DOI:10.1039/c2cp24096c


T. Wiegand, H. Eckert, O. Ekkert, R. Fröhlich, G. Kehr, G. Erker, S. Grimme, New Insights into Frustrated Lewis Pairs: Structural Investigations of Intramolecular Phosphane-Borane Adducts by Using Modern Solid-State NMR Techniques and DFT Calculations, J. Am. Chem. Soc. (2012), 134, 4236-4249. DOI:10.1021/ja210160k


S. Grimme, C. Mück-Lichtenfeld, Accurate Computation of Structures and Strain Energies of Cyclophanes with Modern DFT Methods, Isr. J. Chem. (2012), 52, 180-192. DOI:10.1002/ijch.201100099


H. Dückert, V. Pries, V. Khedkar, S. Menninger, H. Bruss, A. W. Bird, Z. Maliga, A. Brockmeyer, P. Janning, A. Hyman, S. Grimme, M. Schürmann, H. Preut, K. Hübel, S. Ziegler, K. Kumar, H. Waldmann, Natural product-inspired cascade synthesis yields modulators of centrosome integrity, Nature Chem. Bio. (2012), 8, 179-184. DOI:10.1038/NChemBio.758




W. Hujo, S. Grimme, Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions, J. Chem. Theory Comput. (2011), 7, 3866-3871. DOI:10.1021/ct200644w


S. Grimme, P. R. Schreiner, Steric Crowding Can Stabilize a Labile Molecule: Solving the Hexaphenylethane Riddle, Angew. Chem. Int. Ed. (2011), 50, 12639-12642. DOI:10.1002/anie.201103615


S. Ehrlich, J. Moellmann, W. Reckien, T. Bredow, S. Grimme, System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces, ChemPhysChem. (2011), 12, 3414-3420. DOI:10.1002/cphc.201100521


L. Goerigk, H. Kruse, S. Grimme, Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions, ChemPhysChem. (2011), 12, 3421-3433. DOI:10.1002/cphc.201100826


T. Wiegand, H. Eckert, S. Grimme, D. Hoppe, and M. Ruck, Structural Characterization of Phosphorus-Based Networks and Clusters: 31P MAS NMR Spectroscopy and Magnetic Shielding Calculations on Hittorf's Phosphorus, Chem. Eur. J. (2011), 17, 8739-8748. DOI:10.1002/chem.201003560


U. Ryde, R. A. Mata, S. Grimme, Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?, Dalton Transactions (2011), 40, 11176-11183. DOI:10.1039/c1dt10867k


M. Korth, S. Grimme, M. D. Towler, The Lithium-Tiophene Riddle Revisited, J. Phys. Chem. A (2011), 115, 11734-11739. DOI:10.1021/jp204132g


J. Antony, S. Grimme, D. G. Liakos, F. Neese, Protein-Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods, J. Phys. Chem. A, (2011), 115, 11210-11220. DOI:10.1021/jp203963f


A. Bruch, R. Fröhlich, S. Grimme, A. Studer, D. P. Curran, One Product, Two Pathways: Initially Divergent Radical Reactions Reconverge to Form a Single Product in High Yield, J. Am. Chem. Soc. (2011), 133, 16270-16276. DOI:10.1021/ja2070347


L. Goerigk, S. Grimme, Double-Hybrid Density Functionals Provide a Balanced Description of Excited (1)L(a)and (1)L(b) States in Polycyclic Aromatic Hydrocarbons, J. Chem. Theory Comp. (2011), 7, 3272-3277. DOI:10.1021/ct200380v


K. Müther, R. Fröhlich, C. Mück-Lichtenfeld, S. Grimme, M. Oestreich, A Unique Transition Metal-Stabilized Silicon Cation, J. Am. Chem. Soc. (2011), 133, 12442-12444. DOI:10.1021/ja204955f


D. Heitmann, T. Pape, A. Hepp, C. Mück-Lichtenfeld, S. Grimme, E. Hahn, Palladium and Platinum Complexes of a Benzannulated N-Heterocyclic Plumbylene with an Unusual Bonding Mode, J. Am. Chem. Soc. (2011), 133, 11118-11120. DOI:10.1021/ja205538t


W. Hujo, S. Grimme, Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds, Phys. Chem. Chem. Phys. (2011), 13, 13942-13950. DOI:10.1039/c1cp20591a


C. Rosorius, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Electronic Control of Frustrated Lewis Pair Behavior: Chemistry of a Geminal Alkylidene-Bridged Per-pentafluorophenylated P/B Pair, Organometallics (2011), 30, 4211-4219 DOI:10.1021/om200569k


A. Cardenas, B, Culotta, T. Warren, S. Grimme, A. Stute, R. Fröhlich, G. Kehr, G. Erker, Capture of NO by a Frustrated Lewis Pair: A New Type of Persistent N-Oxyl Radical, Angew. Chem. Int. Ed. (2011), 50, 7567-7571. DOI:10.1002/anie.201101622


I. Peuser, R. Neu, X. Zhao, M. Ulrich, B. Schirmer, J. Tannert, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, D. Stephan, CO2 and Formate Complexes of Phosphine/Borane Frustrated Lewis Pairs, Chem. Eur. J. (2011), 17, 9640-9650. DOI:10.1002/chem.201100286


B. Xu, G. Kehr, R. Fröhlich, B. Wibbeling, B., Schirmer, S. Grimme, G. Erker, Reaction of Frustrated Lewis Pairs with Conjugated Ynones-Selective Hydrogenation of the Carbon-Carbon Triple Bond, Angew. Chem. Int. Ed. (2011), 50, 7183-7186. DOI:10.1002/anie.201101051


C. Wiese, E. Große Maestrup, D. Schepmann, S. Grimme, H. Humpf, P. Brust, B. Wünsch, Enantioselective σ1 receptor binding and biotransformation of the spirocyclic PET tracer 1´-benzyl-3-(3-fluoropropyl)-3H-spiro[[2]benzofuran-1,4´-piperidine], Chirality (2011), 23, 148-154. DOI:10.1002/chir.20893w


K. Banert, B. Meier, E. Penk, B. Saha, E. Würthwein, S. Grimme, T. Rüffer, D. Schaarschmidt, H. Lang, Highly Strained 2,3-Bridged 2H-Azirines at the Borderline of Closed-Shell Molecules, Chem. Eur. J. (2011), 17, 1128-1136. DOI:10.1002/chem.201002474w


C. Chou, J. Guin, C. Mück-Lichtenfeld, S. Grimme, A. Studer, Radical-Transfer Hydroamination of Olefins with N-Aminated Dihydropyridines, Chem. Asian J. (2011), 6, 1197-1209. DOI:10.1002/asia.201000881w


J. Frelek, M. Woźnica, A. Butkiewicz, A. Grzywacz, P. Kowalska, M. Masnyk, K. Michalak, R. Luboradzki, F. Furche, S. Grimme, H. Kruse, Ring-Expanded Bicyclic β-Lactams: A Structure - Chiroptical Properties Relationship Investigation by Experiment and Calculation, J. Org. Chem. (2011), 76, 3306-3319. DOI:10.1021/jo200171w


S. Grimme, R. Huenerbein, S. Ehrlich, On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules, ChemPhysChem (2011), 12, 1258-1261. DOI: 10.1002/cphc.201100127 DOI:10.1002/cphc.201100127


I. Piel, M. Steinmetz, K. Hirano, R. Fröhlich, S. Grimme, F. Glorius, Highly Asymmetric NHC-Catalyzed Hydroacylation of Unactivated Alkenes and Mechanistic Insight, Angew. Chem. (2011), 123, 5087 -5091. DOI:10.1002/anie.201008081


B. Xu, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Reaction of Aminodihydropentalenes with HB(C6F5)2: The Crucial Role of Dihydrogen Elimination, J. Am. Chem. Soc. (2011), 133, 3480-3491. DOI:10.1021/ja1092369


S. Grimme, J.-P. Djukic, Cation-cation "attraction": When London Dispersion Attraction Wins over Coulomb Repulsion, Inorg. Chem., (2011), 50, 2619-2628. DOI:10.1021/ic102489k


S. Grimme, S. Ehrlich, L. Goerigk, Effect of the Damping Function in Dispersion Corrected Density Functional Theory, J Comput Chem, (2011), 32, 1456-1465. DOI:10.1002/jcc.21759


S. Grimme, Density functional theory with London dispersion corrections. WIREs Comput. Mol. Sci. (2011), 1, 211-228. Online ISSN: 1759-0884 DOI:10.1002/wcms.30


C. Chen, F. Eweiner, B. Wibbeling, R. Fröhlich, S. Senda, Y. Ohki, K. Tatsumi, S. Grimme, G. Kehr, G. Erker, Exploring the Limits of Frustrated Lewis Pair Chemistry with Alkynes: Detection of a System that Favors 1,1-Carboboration over Cooperative 1,2-P/B-Addition, Chem. Asian J. (2010), 5, 2199 - 2208. DOI:10.1002/asia.201000189


L. Goerigk, S. Grimme, A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions, Phys. Chem. Chem. Phys. (2011), 13, 6670 - 6688. DOI:10.1039/c0cp02984j


L. Goerigk, S. Grimme, Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals - Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Nonconvalent Interactions, J. Chem. Theory Comput. (2011), 7, 291 - 309. DOI:10.1021/ct100466k




H. Krieg, S. Grimme, Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder ist not reversed!, Molecular Physics (2010), 108, 2655-2666. DOI:10.1080/00268976.2010.519729


W. S. Husstedt, S. Wiehle, C. Stillig, K. Bergander, S. Grimme, G. Haufe, Synthesis and Preferred Conformations of All Regio- and Diastereoisomeric Methyl 2,3-Fluorohydoxyalkanoates, Eur. J. Org. Chem (2010), 355-363. DOI:10.1002/ejoc.201001224


B. Schirmer, S. Grimme, Electric field induced activation of H2 - Can DFT do the job?, Chem. Comm. (2010), 46, 7942-7944. DOI:10.1039/c0cc02569k


S. Grimme, n-Alkane Isodesmic Reaction Energy Errors in Density Functional Theory are Due to Electron Correlation Effects, Org. Lett. (2010), 12, 4670-4673. DOI:10.1021/ol1016417


I Chatterjee, C. K. Jana, M. Steinmetz, S. Grimme, A. Studer, Copper-Catalyzed Enantioselective [2+2] Cycloadditions of 2-Nitrosopyridine with Ketenes, Adv. Synth. Catal. (2010), 352, 945-948. DOI:10.1002/adsc.201000153


T. Hémery, R. Hünerbein, R. Fröhlich, S. Grimme, D. Hoppe, Configurationally Labile Enantioenriched Lithiated 3-Arylprop-2-enyl Carbamates: Joint Experimental and Quantum Chemical Investgations on the Equilibrium of Epimers, J. Org. Chem. (2010), 75, 5716-5720. DOI:10.1021/jo101218z


V. V. Vintonyak, K. Warburg, H. Kruse, S. Grimme, K. Hübel, D. Rauh, H. Waldmann, Indentification of Thiazolidinones Spiro-Fused to Indolin-2-ones as Potent and Selective Inhibitors of the Mycobacterium tuberculosis Protein Tyrosine Phosphatase B, Angew. Chem. (2010), 122, 6038-6041. DOI:10.1002/ange.201002138


J. Möllmann, S. Grimme, Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in bis-thiophene derivative Phys. Chem. Chem. Phys. (2010), 12, 8500-8504. DOI:10.1039/C003432K


M. Albrecht, A. Borba, K. Le Barbu-Debus, B. Dittrich, R. Fausto, S. Grimme, A. Mahjoub, M. Nedic, U. Schmitt, L. Schrader, M. A. Suhm, A. Zehnacker-Rentien, J. Zischang, Chirality influence on the aggregation of methyl mandelate, New J. Chem. (2010), 34, 1266-1285. DOI:10.1039/c0nj00142b


C. Mück-Lichtenfeld, S. Grimme, L. Kobryn, A. Sygula, Inclusion complexes of buckycatcher with C60 and C70, Phys. Chem. Chem. Phys. (2010), 12, 7091-7097. DOI:10.1039/b925849c


L. Goerigk, S.Grimme, Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes, J. Chem. Phys. (2010), 132, 184103. DOI:10.1063/1.3418614


R. Huenerbein, B. Schirmer, J. Moellmann, S. Grimme, Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study, Phys. Chem. Chem. Phys. (2010), 12, 6940-6948. DOI:10.1039/c003951a


T. Schwabe, R. Huenerbein, S. Grimme, Large Molecules - Small Energies: Challenges for Contemporary Quantum Chemistry, Synlett (2010), 10, 1431-1441. DOI:10.1055/s-0029-1219930


S. Grimme, J. Antony, S. Ehrlich, H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys. (2010), 132, 154104. DOI:10.1063/1.3382344


S. Grimme, J.-P. Djukic, The Crucial Role of Dispersion of Nonbridged Binuclear Os?Cr and Os?W Adducts, Inorg. Chem. (2010), 49, 2911-2919. DOI:10.1021/ic9024662


T. Schwabe, S. Grimme, Calculation of Magnetic Couplings with Double-Hybrid Density Functionals, J. Phys. Chem. Lett. (2010), 1, 1201-1204. DOI:10.1021/jz100218y


C. M. Mömming, G. Kehr, B. Wibbeling, R. Fröhlich, B. Schirmer, S. Grimme, G. Erker, Formation of Cyclic Allenes and Cumulenes by Cooperative Addition of Frustrated Lewis Pairs to Conjugated Enynes and Diynes, Angew. Chem. Int. Ed. (2010), 49, 2414 -2417. DOI:10.1002/anie.200906697


C. Siering, J. Toräng, H. Kruse, S. Grimme, S. R. Waldvogel, Enantioselective helical folding inside a self-assembled, cylindrical capsule, Chem. Comm. (2010), 46, 1625-1627. DOI:10.1039/b925334c


D. Seebach, U. GroÅ¡elj, W. B. Schweizer, S. Grimme, C. Mück-Lichtenfeld, Experimental and Theoretical Conformational Analysis of 5-Benzylimidazolidin-4-one Derivatives - a 'Playground' for Studying Dispersion Interactions and a 'Windshield-Wiper' Effect in Organocatalysis, Helv. Chim. Acta (2010), 93, 1-16. DOI:10.1002/hlca.200900376


S. Grimme, H. Kruse, L. Goerigk, G. Erker, The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited, Angew. Chem. Int. Ed. (2010), 49, 1402-1405. DOI:10.1002/anie.200905484


L. Goerigk, S. Grimme, A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta)GGA Density Functionals, J. Chem. Theory Comput. (2010), 6, 107-126. DOI:10.1021/ct900489g




T. Schwabe, S. Grimme, J.-P. Djukic, Noncovalent Metal-Metal Interactions: The Crucial Role of London Dispersion in a Bimetallic Indenyl System, J. Am. Chem. Soc. (2009), 131, 14156-14157. DOI:10.1021/ja905617g


J. Ugolotti, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Nitrile insertion into a boryl-substituted five-membered zirconacycloallenoid: unexpected formation of a zwitterionic boratirane product, Chem. Commun. (2009), 6572-6573. DOI:10.1039/b915924j


F. Eweiner, S. Senda, K. Bergander, C. Mück-Lichtenfeld, S. Grimme, R. Fröhlich, M. Aoyama, H. Kawaguchi, Y. Ohki, T. Matsumoto, G. Kehr, K. Tatsumi, G. Erker, Evidence for a Rapid Degenerate Hetero-Cope-Type Rearrangement in [CP*W(S)2S-CH2-CH=CH2], Chem. Asian J. (2009), 4, 1830-1833. DOI:10.1002/asia.200900360


G. Bucher, S. Grimme, R. Huenerbein, A. A. Auer, E. Mucke, F. Köhler, J. Siegwarth, R. Herges, Is the [9]Annulene Cation a Möbius Annulene?, Angew. Chem. Int. Ed. (2009), 48, 9971-9974. DOI:10.1002/anie.200900886


S. Herzog, G. Buehrdel, R. Beckert, S. Klimas, E.-U. Würthwein, S. Grimme, H. Görls, A New Route to Ring-Fused Pyrazines: Imidazo[4,5-b]Quinoxalines by a Simple Oxidation-Annulation Sequence, Synthesis (2009), 23, 4049-4057. DOI:10.1055/s-0029-1217071


C. Elschenbroich, S. Grimme, S. Haddadpour, M. Matar, M. Nowotny, W. Uhl, A. Vogelpohl, Dialkyl-[5]trovacenylethinylaluminium- und -gallium Verbindungen {[5]Trovacenyl=(?7-C7H7)V(?5-C5H4-)} - Zur Frage magnetischer Austauschwechselwirkungen über Trenngruppen mit Elektronenmangel-Bindungssegmenten, Z. Anorg. Allg. Chem. (2009), 635, 2027-2033. DOI:10.1002/zaac.200900181


F. Neese, T. Schwabe, S. Kossmann, B. Schirmer, S. Grimme, Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics, J. Chem. Theory Comput. (2009), 5, 3060-3073. DOI:10.1021/ct9003299


S. Beuck, T. Schwabe S. Grimme, N. Schlörer, M. Kamber, W. Schänzer, M. Thevis, Unusual Mass Spectrometric Dissociation Pathway of Protonated Isoquinoline-3-Carboxamides Due to Multiple Reversible Water Adduct Formation in the Gas Phase, Am. Soc. Mass. Spectrom.(2009), 20, 2034-2048. DOI:10.1016/j.jasms.2009.07.016


H. Kruse, S. Grimme, Accurate Quantum Chemical Description of Non-Covalent Interactions in Hydrogen Filled Endohedral Fullerene Complexes, J. Phys. Chem. C (2009), 11, 17006-17010. DOI:10.1021/jp904542k


C. M. Mömming, S. Frömel, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Reactions of an Intramolecular Frustrated Lewis Pair with Unsaturated Substrates: Evidence for an Concerted Olefin Addition Reaction, J. Am. Chem. Soc. (2009), 131, 12280-12289. DOI:10.1021/ja903511s


C. K. Jana, S. Grimme, A. Studer, Enantioselective Nitroso-Diels-Alder Reaction and Its Application for the Synthesis of (-)Peracetylated Conduramine A-1, Chem Eur. J. (2009), 15, 9078-9084. DOI:10.1002/chem.200901331


C. M. Mömming, E. Otten, G. Kehr, R. Fröhlich, S. Grimme, D. W. Stephan, G. Erker, Reversible Metal-Free Carbon Dioxide Binding by Frustrated Lewis Pairs, Angew. Chem. Int. Ed. (2009), 48, 6643-6646. DOI:10.1002/anie.200901636


I. Hyla-Kryspin, C. Mück-Lichtenfeld, S. Grimme, DFT Studies on Molecular and Electronic Structures of Cationic Carbene Complexes [L2(?5-C5H5)Fe=CR2]+ (L=CO, PH3, dhpe, PPh3; R=H, F, CH3)*, Croat. Chem. Acta (2009), 82, 115-127.


J. Antony, B. Brüske, S. Grimme, Cooperativity in noncovalent interactions of biologically relevant molecules, Phys. Chem. Chem. Phys. (2009), 11, 8440-8447. DOI:10.1039/b907260h


D. C. Graham, A. S. Menon, L. Goerigk, S. Grimme, L. Radom, Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory J. Phys. Chem. A. (2009), 113, 9861-9873. DOI:10.1021/jp9042864


I. Kalkmann, C. Brand, T.-B. C. Vu, W. L. Meerts, Y. N. Svartsov, O. Dopfer, X. Tong, K. Müller-Dethlefs, S. Grimme, M. Schmitt, The structure of phenol-Arn (n=1,2) clusters in their S0 and S1 states, J. Chem. Phys. (2009), 130, 224303. DOI:10.1063/1.3149780


L. Goerigk, J. Moellmann, S. Grimme, Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals, Phys. Chem. Chem. Phys. (2009), 11, 4611-4620. DOI:10.1039/B902315A


U. Flierler, D. Leusser, H. Ott, G. Kehr, G. Erker, S. Grimme, D. Stalke, Catalytic abilities of [(C6F5)2BR],R=NC4H8, deduced from experimental and theoretical charge density investigations, Chem. Eur. J. (2009), 15, 4595-4601. DOI:10.1002/chem.200802344


I. Hyla-Kryspin, S. Grimme, J. P. Djukic, The Cr-Mn Interaction in syn-Facial [Tricarbonyl(benzyl)chromium]manganesetricarbonyl Complexes: a Non-Covalent Metal-Metal Bond, Organometallics (2009), 28, 1001-1013. DOI:10.1021/om8009975


F. Neese, A. Hansen, F. Wennmohs, S. Grimme, Accurate Theoretical Chemistry with Coupled Pair Models, Acc. Chem. Res. (2009), 42, 641-648. DOI:10.1021/ar800241t


M. Korth, S. Grimme, Mindless DFT Benchmarking, J. Chem. Theor. Comp. (2009), 5, 993-1003. DOI:10.1021/ct800511q


S. Grimme, C. Mück-Lichtenfeld, G. Erker, G. Kehr, H. Wang, H. Beckers, H. Willner, When Do Interacting Atoms Form a Chemical Bond? Spectroscopic Measurements and Theoretical Analysis of Dideuteriophenanthrene, Angew. Chem. Int. Ed. (2009), 48, 2592-2595. DOI:10.1002/anie.200805751


J. Ugolotti, G. Kehr, R. Fröhlich, S Grimme, G. Erker, Five-membered Zirconocycloallenoids: Synthesis and Characterization of a Unique Class oder Internally Metal-Stabilized Allenoid Compounds, J. Am. Chem. Soc. (2009), 131, 1996-2007. DOI:10.1021/ja8084302


T. Schwabe, S. Grimme, The Benzenium-Ethene Complex: A Fundamental Problem For Standard Second-Order Møller-Plesset Theory, J. Phys. Chem. A (2009), 113, 3005-3008. DOI:10.1021/jp9003938


M. Kleinschmidt, C. M. Marian, M. Waletzke, S. Grimme, Parallel multireference configuration interaction calculations on mini-ß-carotenes and ß-carotene J. Chem. Phys. (2009), 130, 044708. DOI:10.1063/1.3062842


L. Goerigk, S. Grimme, Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory, J. Phys. Chem. A. (2009), 113, 767-776. DOI:10.1021/jp807366r


M. Pitonák, P. Neogrády, J. Cerný, S. Grimme, P. Hobza, Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data, Chem. Phys. Chem. (2009), 10, 282-289. DOI:10.1002/cphc.200800718




K. Pluhácková, S. Grimme, P. Hobza, On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative, J. Phys. Chem. A. (2008), 112, 12469-12474. DOI:10.1021/jp8051664


J. Guin, S. De Sarkar, S. Grimme, A. Studer, Biomimetic Carbene-Catalyzed Oxidations of Aldehydes Using TEMPO, Angew. Chem. Int. Ed. (2008), 47, 8727-8730. DOI:10.1002/anie.200802735


S. Rendler, O. Plefka, B. Karatas, G. Auer, R. Fröhlich, C. Mück-Lichtenfeld, S. Grimme, M Oestreich, Stereoselctive Alcohol Silylation by Dehydrogenative Si-O Coupling: Scope, Limitations, and Mechanism of the Cu-H-Catalyzed Non-Enzymatic Kinetic Resolution with Silicon-Stereogenic Silanes, Chem. Eur. J. (2008), 14, 11512-11528. DOI:10.1002/chem.200801377


T. Schwabe, S. Grimme, Theoretical Description of Substituent Effects in Electrophilic Aromatic Substitution Reactions, Eur. J. Org. Chem. (2008), 5928-5935. DOI:10.1002/ejoc.200800652


A. Gansäuer, N. Ndene, T. Lauterbach, J. Justicia, I. Winkler, C. Mück-Lichtenfeld, S. Grimme, Titanocene catalyzed opening of oxetanes, Tetrahedron, (2008), 64, 11839-11845. DOI:10.1016/j.tet.2008.08.107


M. Braun, S. Schlecht, M. Engelmann, W. Frank, S. Grimme, Boron-Based Diastereomerism and Enantiomerism in Imine Complexes - Determination of the Absolute Configuration at Boron by CD Spectroscopy, Eur. J. Org. Chem., (2008), 5221-5225. DOI:10.1002/ejoc.200800787


L. Goerigk, S. Grimme, Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate, Chem. Phys. Chem. (2008), 9, 2467-2470. DOI:10.1002/cphc.200800578


I. Hyla-Kryspin, S. Grimme, S. Hruschka, G. Haufe, Conformational preferences and basicities on monofluorinated cyclopropyl amines in comparison to cyclopropylamine and 2-fluoroethylamine, Org. Biomol. Chem. 6, (2008), 4167-4175. DOI:10.1039/b810108f


S. Grimme, C. Mück-Lichtenfeld, Calculation of Conformational Energies and Optical Rotation of the Most Simple Chiral Alkane, Chirality 20, (2008), 1009-1015. DOI:10.1002/chir.20551


G. I. Csonka, A. Ruzsinszky, J. P. Perdew, S. Grimme, Improved description of stereoelectronic effects in hydrocarbons using semilocal density functional theory, J. Chem. Theory Comput. 4, (2008), 888-891. DOI:10.1021/ct800003n


S. Grimme, C. Mück-Lichtenfeld, J. Antony, Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2, Phys. Chem. Chem. Phys. 10, (2008), 3327-3334. DOI:10.1039/b803508c


M. Moriya, R. Fröhlich, G. Kehr, G. Erker, S. Grimme, Structural features of [(CpPPh2AuCI)2ZrCI2]: Exploring the limits of aurophilic interactions, Chem. Asian J. 3, (2008), 753-758. DOI:10.1002/asia.200700353


T. Häber, K. Seefeld, G. Engler, S. Grimme, K. Kleinermanns, IR/UV spectra and quantum chemical calculations of Trp-Ser: Stacking interactions between backbone and indole side-chain, Phys. Chem. Chem. Phys. 10, (2008), 2844-2851. DOI:10.1039/b718710f


J. Antony, S. Grimme, Structures and interaction energies of stacked graphene-nucleobase complexes, Phys. Chem. Chem. Phys. 10, (2008), 2722-2729. DOI:10.1039/b718788b


I. Hyla-Kryspin, G. Haufe, S. Grimme, MP2 and QCISD(T) study on the convergence of interaction energies of weak O-H···F-C, C-H···O, and C-H···F-C hydrogen bridges, Chemical Physics 346, (2008), 224-236. DOI:10.1016/j.chemphys.2008.02.023


S. Grimme, Do special noncovalent p-p stacking interactions really exist?, Angew. Chem. Int. Ed. 47, (2008), 3430-3434. DOI:10.1002/anie.200705157


T. Schwabe, S. Grimme, Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost, Acc. Chem. Res. 41, (2008), 569-579. DOI:10.1021/ar700208h


J. Ugolotti, G. Dierker, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Five-membered metallacyclic allenoids: Synthesis and structure of remarkably stable strongly distorted cyclic allene derivatives, Angew. Chem. Int. Ed., 47, (2008), 2622-2625. DOI:10.1002/anie.200705615


M. Korth, A. Lüchow, S. Grimme, Toward the exact solution of the electronic Schrödinger equation for noncovalent molecular interactions: Worldwide distributed Quantum Monte Carlo calculations, J. Phys. Chem. A, 112, (2008), 2104-2109. DOI:10.1021/jp077592t


W. Uhl, T. Abel, A. Hepp, S. Grimme, M. Steinmetz, Different reactivity patterns in the reactions of the homologous trimethylelement compounds EMe3 (E = Al, Ga, In) with methylhydrazine, Eur. J. Inorg. Chem., (2008), 543-551. DOI:10.1002/ejic.200700954


R. Huenerbein, S. Grimme, Time-dependent density functional study of excimers and exciplexes of organic molecules, Chem. Phys., 343, (2008), 362-371. DOI:10.1016/j.chemphys.2007.08.005


M. Paletta, M. Klaes, B. Neumann, H.-G. Stammler, S. Grimme, J. Mattay, Cavity-extended inherently chiral resorcin[4]arenes: Synthesis and chiroptical properties of the cycloenantiomers, Eur. J. Org. Chem., (2008), 555-562. DOI:10.1002/ejoc.200700802


P. Spies, R. Fröhlich, G. Kehr, G. Erker, S. Grimme, Structural Importance of Secondary Interactions in Molecules: Origin of Unconventional Conformations of Phosphine-Borane Adducts, Chem. Eur. J., 14, (2008), 333-343. DOI:10.1002/chem.200700649




J. Guin, C. Mück-Lichtenfeld, S. Grimme, A. Studer, Radical transfer hydroamination with aminated cyclohexadienes using polarity reversal catalysis: Scope and limitations, J. Am. Chem. Soc. 129, (2007), 4498-4503. DOI:10.1002/chin.200734041


C. Mück-Lichtenfeld, S. Grimme, Structure and binding energies of the porphine dimer, Molecular Physics, 105, (2007), 2793-2798. DOI:10.1080/00268970701635543


P. Spies, G. Erker, G. Kehr, K. Bergander, R. Fröhlich, S. Grimme, D. W. Stephan, Rapid intramolecular heterolytic dihydrogen activation by a four-membered heterocyclic phosphane-borane adduct, Chem. Commun., (2007), 5072-5074. DOI:10.1039/b710475h


H. Lange, R. Huenerbein, R. Fröhlich, S. Grimme, D. Hoppe, Configurationally labile lithiated O-benzyl carbamates: Application in asymmetric synthesis and quantum chemical investigations on the equilibrium of diastereomers, Chem. Asian. J., 3, (2007), 78-87. DOI:10.1002/asia.200700261


T. J. Schmidt, S. Vößing, M. Klaes, S. Grimme, An aryldihydronaphthalene lignan with a novel type of ring system and further new lignans from Linum perenne L., Planta Med., 73, (2007), 1574-1580. DOI:10.1055/s-2007-993748


T. Widjaja, L. Fitjer, A. Pal, H.-G. Schmidt, M. Noltemeyer, C. Diedrich, S. Grimme, Pseudohelical and helical primary structures of 1,2-Spiroannelated four- and five-membered rings: Syntheses and chiroptical properties, J. Org. Chem., 72, (2007), 9264-9277. DOI:10.1021/jo7017558


T. Glaser, M. Heidemeier, J. B. H. Strautmann, H. Bögge, A. Stammler, E. Krickemeyer, R. Huenerbein, S. Grimme, E. Bothe, E. Bill, Trinuclear copper complexes with triplesalen ligands: geometric and electronic effects on ferromagnetic coupling via the spin-polarization mechanism, Chem. Eur. J. 13, (2007), 9191-9206. DOI:10.1002/chem.200700781


M. Marhold, U. Wittmann, S. Grimme, T. Takahashi, G. Haufe, Synthesis of optically active 2-fluoroalk-1-en-3-yl esters and chirality transfer in their Claisen-type rearrangements, J. Fluor. Chem. 128, (2007), 1306-1317. DOI:10.1016/j.jfluchem.2007.05.017


S. Grimme, F. Neese, Double-hybrid density functional theory for excited electronic states of molecules, J. Chem. Phys. 127, (2007), 154116-18. DOI:10.1063/1.2772854


A. Pintér, G. Haberhauer, I. Hyla-Kryspin, S. Grimme, Configurationally stable propeller-like triarylphosphine and triarylphosphine oxide, Chem. Commun. 36, (2007), 3711-3713. DOI:10.1039/b709655k


W. Uhl, A. Vinogradov, S. Grimme, C-H Bond Activation by Hyperconjugation with AI-C Bonds and by Chelating Coordination of the Hybride Ion, J. Am. Chem. Soc. 129, (2007), 11259-11264. DOI:10.1021/ja073657u


T. Mori, S. Grimme, Y. Inoue, A Combined Experimental and Theoretical Study on the Conformation of Multiarmed Chiral Aryl Ethers, J. Org. Chem. 72, (2007), 6998-7010. DOI:10.1021/jo071216n


M. Piacenza, I. Hyla-Kryspin, S. Grimme, A Comparative Quantum Chemical Study of the Ruthenium Catalyzed Olefin Metathesis, J. Comput. Chem. 28, (2007), 2275-2285. DOI:10.1002/jcc.20709


S. E. Vaillard, C. Mück-Lichtenfeld, S. Grimme, A. Studer, Homolytic Substitution at Phosphorus for the Synthesis of Alkyl and Aryl Phosphanes, Angew. Chem. Int. Ed. 46, (2007), 6533-6536. DOI:10.1002/anie.200701650


T. Mori, Y. Inoue, S. Grimme, Quantum Chemical Study on the Circular Dichroism Spectra and Specific Rotation of Donor-Acceptor Cyclophanes, J. Phys. Chem. A 111, (2007), 7995-8006. DOI:10.1021/jp073596m


S. Grimme, C. Mück-Lichtenfeld, J. Antony, Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes, J. Phys. Chem. C 111, (2007), 11199-11207.DOI:10.1021/jp0720791


T. Schwabe, S. Grimme, Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability, Phys. Chem. Chem. Phys. 9, (2007), 3397-3406. DOI:10.1039/b704725h


J. Antony, S. Grimme, Is Spin-Component Scaled Second-Order Møller-Plesset Perturbation Theory an Appropriate Method for the Study of Noncovalent Interactions in Molecules?, J. Phys. Chem. A 111, (2007), 4862-4868. DOI:10.1021/jp070589p


T. Mori, Y. Inoue, S. Grimme, Experimental and Theoretical Study of the CD Spectra and Conformational Properties of Axially Chiral 2,2'-, 3,3'-, and 4,4'-Biphenol Ethers, J. Phys. Chem. 111, (2007), 4222-4234. DOI:10.1021/jp071709w


F. Neese, T. Schwabe, S. Grimme, Analytic derivatives for perturbatively corrected "double hybrid" density functionals: Theory, implementation, and applications, J. Chem. Phys. 126, (2007), 124115-15. DOI:10.1063/1.2712433


S. Grimme, M. Steinmetz, M. Korth, How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods, J. Org. Chem. 72, (2007), 2118-2126. DOI:10.1021/jo062446p


J. Becker, S. Grimme, R. Fröhlich, D. Hoppe, Estimation of the Kinetic Acidity from Substrate Conformation - Stereochemical Course in the Deprotonation of Cyclohexenyl Carbamates, Angew. Chem. Int. Ed. 46, (2007), 1645-1649. DOI:10.1002/anie.200603347


S. Grimme, J. Antony, T. Schwabe, C. Mück-Lichtenfeld, Density Functional Theory with Dispersion Corrections for Supramolecular Structures, Aggregates, and Complexes of (Bio)Organic Molecules, Org. Biomol. Chem. 5, (2007), 741-758. DOI:10.1039/b615319b


S. Grimme, M. Steinmetz, M. Korth, Stereoelectronic Substituent Effects in Saturated Main Group Molecules: Severe Problems of Current Kohn-Sham Density Functional Theory, J. Chem. Theory Comput. 3, (2007), 42-45. DOI:10.1021/ct600224b


S. Zivanov, B. C. Ibanescu, M. Paech, M. Poffet, P. Batting, A.-C. Sergenton, S. Grimme, M. Allan, Dissociative electron attachment and electron energy-loss spectra of phenyl azide, J. Phys. B: At. Mol. Opt. Phys. 40, (2007), 101-109. DOI:10.1088/0953-4075/40/1/009




G. Dierker, G. Kehr, R. Fröhlich, G. Erker, S. Grimme, Stereo-electronic interaction in complex molecules: cyclopropyl conjugation with Lewis acidic centres across connecting carbon-carbon triple bonds, Chem. Commun. 37, (2006), 3912-3914. DOI:10.1039/b607906g


C. Ketterer, S. Grimme, E. Weckert, B. Wünsch, Chemoenzymatic synthesis of enantiomerically pure tricyclic benzomorphan analogues, Tetrahedron: Asymmetry 17, (2006), 3046-3050. DOI:10.1016/j.tetasy.2006.11.020


T. Mori, Y. Inoue, S. Grimme, Time Dependent Density Functional Theory Calculations for Electronic Circular Dichroism Spectra and Optical Rotations of Conformationally Flexible Chiral Donor-Acceptor Dyad, J. Org. Chem. 71, (2006), 9797-9806. DOI:10.1021/jo061855i


J. Antony, S. Grimme, Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules, Phys. Chem. Chem. Phys. 8, (2006), 5287-5293. DOI:10.1039/b612585a


T. Kreickmann, C. Diedrich, T. Pape, Han Vinh Huynh, S. Grimme, F. Ekkehardt Hahn, Metallosupramolecular Chemistry with Bis(benzene-o-dithiolato) Ligands, J. Am. Chem. Soc. 128, (2006), 11808-11819. DOI:10.1021/ja063655u


C. Holtgrewe, C. Diedrich, T. Pape, S. Grimme, F. Ekkehardt Hahn, Rearrangement of Electron-Rich N-Allyldibenzotetraazafulvalenes - An Experimental and Theoretical Study, Eur. J. Org. Chem. 14, (2006), 3116-3124. DOI:10.1002/ejoc.200600087


S. Grimme, Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction, J. Comput. Chem. 27, (2006), 1787-1799. DOI:10.1002/jcc.20495


K.Banert, S. Grimme, R. Herges, K. Hess, F. Köhler, C. Mück-Lichtenfeld, E.-U. Würthwein, Experimental and Theoretical Characterization of the Valence Isomerization of Bi-2H-azirin-2-yls to Diabenzenes, Chem. Eur. J. 12, (2006),7467-7481. DOI:10.1002/chem.200600318


T. Schwabe, S. Grimme, Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects, Phys. Chem. Chem. Phys. 8, (2006), 4398-4401. DOI:10.1039/b608478h


C. Schiel, G. A. Hembury, V. V. Borovkov, M. Klaes, C. Agena, T. Wada, S. Grimme, Y. Inoue, J. Mattay, New insights into the geometry of resorc[4]arenes: solvent-mediated supramolecular conformational and chiroptical control, J. Org. Chem. 71, (2006), 976-982. DOI:10.1021/jo0518654


K. Daasbjerg, H. Svith, S. Grimme, M. Gerenkamp, C. Mück-Lichtenfeld, A. Gansäuer, A. Barchuk, F. Keller, Elucidation of the mechanism of titanocene- mediated epoxide opening by a combined experimental and theoretical approach, Angew. Chem. 45, (2006), 2041-2044. DOI:10.1002/anie.200504176


K. Wedeking, Z. Mu, G. Kehr, J. C. Sierra, C. Mück-Lichtenfeld, S. Grimme, G. Erker, R. Fröhlich, L. Chi, W. Wang, D. Zhong, H. Fuchs, Oligoethylene chains terminated by ferrocenyl end groups: synthesis, structural properties, and two-dimensional self-assembly on surfaces, Chem. Eur. J. 12, (2006), 1618-1628. DOI:10.1002/chem.200500552


S. Grimme, Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory, Angew. Chem. 118, (2006), 4571-4575. Angew. Chem. Int. Ed. 45, (2006), 4460-4464. DOI:10.1002/anie.200600448


M. Dierksen, S. Grimme, A theoretical study of the chiroptical properties of molecules with isotopically engenderend chirality, J. Chem. Phys. 124, (2006), 174301-12. DOI:10.1063/1.2191044


S. Grimme, C. Mück-Lichtenfeld, E.-U. Würthwein, A. W. Ehlers, T. P. M. Goumans, K. Lammertsma, Consistent theoretical description of 1,3-dipolar cycloaddition reactions, J. Phys. Chem. A 110, (2006), 2583-2586. DOI:10.1021/jp057329x


T. Glaser, I. Liratzis, O. Kataeva, R. Fröhlich, M. Piacenza, S. Grimme, Direct influence of hydrogen-bonding on the reduction of a CuII center, Chem. Commun., (2006), 1024-1026. DOI:10.1039/b517340j


S. Grimme, Semiempirical hybrid density functional with perturbative second-order correlation, J. Chem. Phys. 124, (2006), 034108-16. DOI:10.1063/1.2148954


S. Grimme, C. Diedrich, M. Korth, The importance of inter- and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited, Angew. Chem. 118, (2006), 641-645. DOI:10.1002/ange.200502440 Angew. Chem. Int. Ed. 45, (2006), 625-629. DOI:10.1002/anie.200502440


M. Piacenza, J. Rakow, I. Hyla-Kryspin, S. Grimme, Theoretical study of the effects of phosphane substituents on the bonding properties of acetylene with Ni(PR3)2 (R=H, CH3, F, CF3, C6H5), Eur. J. Inorg. Chem. 1, (2006), 213-221. DOI:10.1002/ejic.200500661


K. Daasbjerg, H. Svith, S. Grimme, M. Gerenkamp, C. Mück-Lichtenfeld, A. Gansäuer, A. Barchuk, The mechanism of epoxide opening through electron transfer: experiment and theory in concert, Top. Curr. Chem. 263, (2006), 39-69. DOI:10.1007/128_020




C. Diedrich, A. Lüchow, S. Grimme, Weak intermolecular interactions calculated with diffusion Monte Carlo, J. Chem. Phys. 123, (2005), 184106-5. DOI:10.1063/1.2110165


M. Parac, M. Etinski, M. Peric, S. Grimme, A theoretical investigation of the geometries and binding energies of molecular tweezer and clip host-guest systems, J. Chem. Theory Comput. 1, (2005), 1110-1118. DOI:10.1021/ct050122n


M. Piacenza, S. Grimme, Van der Waals complexes of polar aromatic molecules: unexpected structures for dimers of azulene, J. Am. Chem. Soc. 127, (2005), 14841-14848. DOI:10.1021/ja053613q


P. Spies, G. Kehr, R. Fröhlich, G. Erker, S. Grimme, C. Mück-Lichtenfeld, Reaction of Rosenthal´s zirconacyclocumulenes with chlorophosphines, Organometallics 24, (2005), 4742-4746. DOI:10.1021/om050336n


A. Bauer, F. Westkämper, S. Grimme, T. Bach, Catalytic enantioselective reactions driven by photoinduced electron transfer, Nature 436, (2005), 1139-1140. DOI:10.1038/nature03955


B. Buschhaus, F. Hampel, S. Grimme, A. Hirsch, Metal-induced chiral folding of depsipeptide dendrimers, Chem. Eur. J. 11, (2005), 3530-3540. DOI:10.1002/chem.200401327


M. Piacenza, S. Grimme, Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine, Chem. Phys. Chem. 6, (2005), 1554-1558. DOI:10.1002/cphc.200500100


M. Dierksen, S. Grimme, An efficient approach for the calculation of Franck-Condon integrals of large molecules, J. Chem. Phys. 122, (2005), 244101-9. DOI:10.1063/1.1924389


S. Grimme, Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods, J. Phys. Chem. A 109, (2005), 3067-3077. DOI:10.1021/jp050036j


B. Zou, K. Dreger, C. Mück-Lichtenfeld, S. Grimme, H. J. Schäfer, H. Fuchs, L. Chi, Simple and complex lattices of n-alkyl fatty acid amides on a highly pyrolytic graphite surface, Langmuir 21, (2005), 1364-1370. DOI:10.1021/la048461b


C. Siering, S. Grimme, S. R. Waldvogel, Direct assignment of enantiofacial discrimination on single heterocyclic substrates by self-induced CD, Chem. Eur. J. 11, (2005), 1877-1888. DOI:10.1002/chem.200401002


I. Hyla-Kryspin, S. Grimme, H. H. Büker, N. M. M. Nibbering, F. Cottet, M. Schlosser, The gas phase acidity of oligofluorobenzenes and oligochlorobenzenes: about the additivity or non-additivity of substituent effects, Chem. Eur. J. 11, (2005), 1251-1256. DOI:10.1002/chem.200400967


M. Merkel, N. Möller, M. Piacenza, S. Grimme, A. Rompel, B. Krebs, Less symmetrical dicopper(II) complexes as catechol oxidase models - an adjacent thioether group increases catecholase activity, Chem. Eur. J. 11, (2005), 1201-1209. DOI:10.1002/chem.200400768


C. Diedrich, A. Lüchow, S. Grimme, Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls, J. Chem. Phys. 122, (2005), 021101-4. DOI:10.1063/1.1846654




T. P. M. Coumans, A. W. Ehlers, K. Lammertsma, E.-U. Würthwein, S. Grimme, Improved reaction and activation energies of [4+2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method, Chem. Eur. J. 10, (2004), 6468-6475. DOI:10.1002/chem.200400250


S. Bredeau, G. Altenhoff, K. Kunz, S. Döring, S. Grimme, G. Kehr, G. Erker, Synthesis of alkylidene-bridged Cp/phosphido group 4 metal complexes-precursors of the "(CpCPR)M- constrained-geometry" catalyst family, Organometallics 23, (2004), 1836-1844. DOI:10.1021/om034201y


C. Diedrich, S. Causemann, S. Grimme, Density functional calculations of the frequency-dependent optical rotation: comparison of theory and experiment for the gas phase, J. Comput. Meth. Science and Engineering 4, (2004), 293-300.


G. Erker, S. Venne-Dunker, G. Kehr, N. Kleigrewe, R. Fröhlich, C. Mück-Lichtenfeld, S. Grimme, Evidence for a carbon-carbon coupling reaction to proceed through a planar-tetracoordinate carbon intermediate, Organometallics 23, (2004), 4391-4395. DOI:10.1021/om0495628


A. Bahlmann, S. Grimme, Electronic circular dichroism of cyclophanes In Modern Cyclophane Chemistry, (edited by R. Gleiter, H. Hopf), Wiley-VCH, (2004), 311-336.


M. Braun, A. Hohmann, J. Rahematpura, C. Bühne, S. Grimme, Synthesis and determination of the absolute configuration of fugomycin and desoxyfugomycin: CD spectroscopy and fungicidal activity of butenolides, Chem. Eur. J. 10, (2004), 4584-4593. DOI:10.1002/chem.200400132


M. Dierksen, S. Grimme, The vibronic structure of electronic absorption spectra of large molecules: a time-dependent density functional study on the influence of "exact" Hartree-Fock exchange, J. Phys. Chem. A. 108, (2004), 10225-10237. DOI:10.1021/jp047289h


I. Hyla-Kryspin, S. Grimme, Comprehensive study of the thermochemistry of first-row transition metal compounds by spin component scaled MP2 and MP3 methods, Organometallics 23, (2004), 5581-5592. DOI:10.1021/om049521b


S. Grimme, E. Izgorodina, Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods, Chem. Phys. 305, (2004), 223-230. DOI:10.1016/j.chemphys.2004.06.050


T. Glaser, M. Heidemeier, S. Grimme, E. Bill, Target ferromagnetic coupling in a trinuclear copper(II) complex: analysis of the St=3/2 spin ground state, Inorg. Chem. 43, (2004), 5192-5194. DOI:10.1021/ic049252h


S. Grimme, Calculation of the electronic spectra of large molecules, Reviews in Computational Chemistry, 20, (2004), 153-218.


S. Grimme, Accurate description of van der Waals complexes by density functional theory including empirical corrections, J. Comput. Chem. 25, (2004), 1463-1476. DOI:10.1002/jcc.20078


S. Grimme, M. Gerenkamp, Spin-component scaled second-order Møller-Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies, Chem. Phys. Lett. 392, (2004), 229-235. DOI:10.1016/j.cplett.2004.05.063


S. Grimme, On the importance of electron correlation effects for the p-p-interactions in cyclophanes, Chem. Eur. J. 10, (2004), 3423-3429. DOI:10.1002/chem.200400091


I. Hyla-Kryspin, G. Haufe, S. Grimme, Weak hydrogen bridges: a systematic theoretical study on the nature und strength of C-H···F-C interactions, Chem. Eur. J. 10, (2004), 3411-3422. DOI:10.1002/chem.200305584


A. Gansäuer, B. Rinker, N. Ndene-Schiffer, M. Pierobon, S. Grimme, C. Mück- Lichtenfeld, A radical roundabout for an unprecedented tandem reaction including a homolytic substitution with a titanium.oxygen bond, Eur. J. Org. Chem., (2004), 2337-2351.DOI: 10.1002/ejoc.200400001


Y. Wang, S. Grimme, W. Zipse, Charge separation and charge distribution in rearrangement reactions of b-(phosphatoxy)alkyl radicals, J. Phys. Chem. A 108, (2004), 2324-2331. DOI:10.1021/jp037984+


M. Dierksen, S. Grimme, Density functional calculations of the vibronic structure of electronic absorption spectra, J. Chem. Phys. 120, (2004), 3544-3554. DOI:10.1063/1.1642595


M. Tamm, T. Bannenberg, R. Fröhlich, S. Grimme, M. Gerenkamp, Mono- and dinuclear molybdenum complexes with sterically demanding cycloheptatrienyl ligands, J. Chem. Soc., Dalton Transactions, (2004), 482-491. DOI:10.1039/b314347c


P. Liptau, M. Neumann, G. Erker, G. Kehr, R. Fröhlich, S. Grimme, Responsive iron neighboring group participation in amino-substituent-stabilized [3]ferrocenophane a-carbenium ions: a combined theoretical and experimental study, Organometallics 23, (2004), 21-25. DOI:10.1021/om034214b


S. Grimme, M. Piacenza, A systematic quantum chemical study of DNA-base tautomers, J. Comput. Chem. 25, (2004), 83-99. DOI:10.1002/jcc.10365




S. Grimme, Improved third-order Møller-Plesset perturbation theory, J. Comput. Chem. 24, (2003), 1529-1537. DOI:10.1002/jcc.10320


B. Fraser-Raid, S. Grimme, M. Piacenza, M. Mach, U. Schlueter, Orthoesters versus 2-O-acyl glycosides as glycosyl donors: Theoretical and experimental studies, Chem. Eur. J. 9, (2003), 4687-4692. DOI:10.1002/chem.200304856


A. Gansäuer, B. Rinker, M. Pierobon, S. Grimme, M. Gerenkamp, C. Mück-Lichtenfeld, A radical tandem reaction with homolytic cleavage of a Ti-o bond, Angew. Chem. Int. Ed. 42, (2003), 3687-3690. Angew. Chem. 115, (2003), 3815-3818. DOI:10.1002/anie.200351240


M. Parac, S. Grimme, A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons, Chemical Physics, 292, (2003), 11-21. DOI:10.1016/S0301-0104(03)00250-7


P. Liptau, T. Seki, G. Kehr, A. Abele, R. Fröhlich, G. Erker, S. Grimme, Formation of a chelate bis(phosphino)-[3]ferrocenophane ligand and its use in palladium catalyzed alternating CO/ethene copolymerization, Organometallics 22, (2003), 2226-2232. DOI:10.1021/om030076e


D. Vagedes, G. Kehr, R. Fröhlich, S. Grimme, C. Mück-Lichtenfeld, Formation of a doubly C,N-bridged six-membered metallacyclic bis[(2-imidazolyl)zirconocene] dication, Z. Naturforsch. 58b, (2003), 305-310.


S. Grimme, Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies, J. Chem. Phys., 118, (2003), 9095-9102. DOI:10.1063/1.1569242


M. Tamm, B. Dreßel, T. Lügger, R. Fröhlich, S. Grimme, Chelate complexes of functionalized cycloheptatrienyl ligands: molybdenum complexes with linked cycloheptatrienyl-phosphane ligands and their use in catalytic carbon carbon bond formation, Eur. J. Inorg. Chem., (2003), 1088-1098. DOI:10.1002/ejic.200390140


D. Vagedes, G. Erker, G.Kehr, K. Bergander, O. Kataeva, R. Fröhlich, S. Grimme, C. Mück-Lichtenfeld, Tris(pentafluorophenyl)borane adducts of substituted imidazoles: conformational features and chemical behavior upon deprotonation, Dalton Trans., (2003), 1337-1344. DOI:10.1039/b210030b


C. Diedrich S. Grimme, Systematic investigation of modern quantum chemical methods to predict electronic circular dichroism spectra, J. Phys. Chem. A, 107, (2003), 2524-2539. DOI:10.1021/jp0275802


S. Grimme, M. Parac, Substantial errors from Time-dependent density functional theory for the calculation of excited states of large p-systems, ChemPhysChem., 4, (2003), 292-295. DOI:10.1002/cphc.200390047


O. Sieck, S. Schaller, S. Grimme, J. Liebscher, Efficient asymmetric synthesis of Reissert compounds, Synlett, 3, (2003), 337-340. DOI:10.1055/s-2003-37118


C. Ernst, M. Piacenza, S. Grimme, W. Klaffke, Epoxidation of C-branched glycals: unexpected stereochemical results and their theoretical rational, Carbohydr. Res., 338, (2003), 231-236. DOI:10.1016/S0008-6215(02)00406-8


C. Neiss, P. Saalfrank, M. Parac, S. Grimme, Quantum chemical calculation of excited states of flavin-related molecules, J. Phys. Chem. A, 107, (2003), 140-147. DOI:10.1021/jp021671h


J. Tatchen, M. Kleinschmidt, C. M. Marian, M. Parac, S. Grimme, Quantum chemical investigation of spin-forbidden transitions in dithiosuccinimide, Z. Phys. Chem., (2003), 205-230. DOI:10.1524/zpch.




D. Vagedes, G. Kehr, D. König, K. Wedeking, R. Fröhlich, G. Erker, C. Mück-Lichtenfeld, S. Grimme, Formation of isomeric BAr3 adducts of 2-lithio-N-methylimidazole, Eur. J. Inorg. Chem., (2002), 2015-2021. DOI:10.1002/1099-0682(200208)2002:8<2015::AID-EJIC2015>3.0.CO;2-8


R. E. Bulo, A. W. Ehlers, S. Grimme, K. Lammertsma, Vinylphosphirane-phospholene rearrangements: pericyclic [1,3]-sigmatropic shifts or not?, J. Am. Chem. Soc. 124,(2002), 13903-13910 DOI:10.1021/ja027925u


S. Grimme, A. Bahlmann, G. Haufe, Ab initio calculations for the optical rotations of conformationally flexible molecules: a case study on six-, seven- and eight-membered fluorinated cycloalkanol esters, Chirality, 14, (2002), 793-797. DOI:10.1002/chir.10140


S. Grimme, F. Furche, R. Ahlrichs, An improved method for density functional calculations of the frequency-dependent optical rotation, Chem. Phys. Lett. 361, (2002), 321-328. DOI:10.1016/S0009-2614(02)00975-2


M. Parac, S. Grimme, Comparison of multireference Møller-Plesset theory and time-dependent methods for the calculation of vertical excitation energies of molecules, J. Phys. Chem. A 106, (2002), 6844-6850. DOI:10.1021/jp020550e


C. Schultz-Fademrecht, M. A. Tius, S. Grimme, B. Wibbeling, D. Hoppe, Synthese enantiomerenangereicherter hochsubstituierter 5-Alkyliden-2-cyclopentenone aus chiralen Allenylcarbamaten. Gleichzeitige Erzeugung chiraler Lithiumallenolate und Aktivierung einer Allylposition für die konrotatorische 4p-Elektrocyclisierung, Angew. Chem. 114, (2002), 1610-1612; Angew. Chem. Int. Ed. Engl. 41, (2002), 1532-1535. DOI: 10.1002/1521-3757(20020503)114:9<1610::AID-ANGE1610>3.0.CO;2-D


S. Grimme, C. Mück-Lichtenfeld, Structural isomers of C20 revisited: the cage and bowl are almost isoenergetic, Chem. Phys. Chem. 3, (2002), 207-209. DOI:10.1002/1439-7641(20020215)3:2<207::AID-CPHC207>3.0.C O;2-#




F. Vögtle, A. Hünten, E. Vogel, S. Buschbeck, O. Safarowsky, J. Recker, A. Parham, M. Knott, W. Müller, U. Müller, Y. Okamoto, T. Kubota, W. Lindner, E. Francotte, S. Grimme, Novel amide-based molecular knots: complete enantiomeric separation, chiroptical properties and absolute configuration, Angew.Chem.Int.Ed., 40, (2001), 2468. DOI:10.1002/1521-3773(20010702)40:13<2468::AID-ANIE2468>3.0.CO;2-F


F. Evers, J. Giraud-Girard, S. Grimme, J. Manz, C. Monte, M. Oppel, W. Rettig, P. Saalfrank, P. Zimmermann, Absorption and fluorescence excitation spectra of 9-(N-carbazolyl)-anthracene: effects of intramolecular vibrational redistribution and diabatic transitions involving electron transfer, J. Phys. Chem. A, 105, (2001), 2911-2924. DOI:10.1021/jp003879d


C. S. Garoufalis, A. D. Zdetsis, S. Grimme, High level ab initio calculations of the optical gap of small silicon quantum dots, Phys. Rev. Lett. 87,(2001), 276402-1. DOI:10.1103/PhysRevLett.87.276402


F. Vögtle, A. Hünten, E. Vogel, S. Buschbeck, O. Safarowsky, J. Recker, A,-H. Parham, M. Knott, W. M. Müller, U. Müller, Y. Okamoto, T. Kubota, W. Lindner, E. Francotte, S. Grimme, Neue molekulare Knoten mit Amidstruktur: vollständige Enantiomerentrennung, chiroptische Eigenschaften, absolute Konfiguration, Angew. Chem. 113, (2001), 2534. DOI: 10.1002/1521-3757(20010702)113:13<2534::AID-ANGE2534>3.0.CO;2-A


C. Bulliard, M. Allan, S Grimme, Electron energy loss and dissociative electron attachment spectroscopy of methyl vinly ether and related compounds, Int. J. M. Spec., 205, (2001), 43-55. DOI 10.1016/S1387-3806(00)00283-9


E. Haselbach, M. Allan, T. Bally, P. Bednarek, A.-C. Sergenton, A. de Meijere, S. Kozhushkov, M. Piacenza, S. Grimme, Spiro[4.4]nontetraene and its positive and negative radical ions: molectronic structure investigations, Helv. Chim. Acta, 84, (2001), 1670-1693. DOI:10.1002/1522-2675(20010613)84:6<1670::AID-HLCA1670>3.0.CO;2-K


S. Grimme, Calculation of frequency dependent optical rotation using density functional response theory, Chem. Phys. Lett., 339, (2001), 380-388. DOI:10.1016/S0009-2614(01)00356-6


J. Tatchen, M. Waletzke, C. M. Marian, S. Grimme, The photophysics of pyranthione: a theoretical investigation focussing on spin-forbidden transitions, Chem. Phys., 264, (2001), 245-254. DOI:10.1016/S0301-0104(01)00243-9


A. B. J. Parusel, S. Grimme, DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins, and metalloporphyrins, J. Porphyrins Phthalocyanines, 5, (2001), 225-232.


S. Grimme, M. Parac, M. Waletzke, On the importance of third and fourth-order corrections im multi-reference Møller-Plesset theory, Chem. Phys. Lett. 334, (2001), 99-106. DOI:10.1016/S0009-2614(00)01408-1




G. Beer, C. Niederalt, S. Grimme, J. Daub, Redoxschalter mit chiroptischer Signalexpressionen basierend auf Binaphthyl-Bordipyrromethen Konjugaten, Angew. Chem., 112, (2000), 3385-3388. DOI: 10.1002/1521-3757(20000915)112:18<3385::AID-ANGE3385>3.0.CO;2-Q Angew. Chem. Int. Ed., 39, (2000), 3252-3255. DOI: 10.1002/1521-3773(20000915)39:18<3252::AID-ANIE3252>3.0.CO;2-P


R. Ahlrichs, F. Furche, S. Grimme, Comment on "Assessment of exchange correlation functionals" [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160-166], Chem. Phys. Lett. 325, (2000), 317-321. DOI:10.1016/S0009-2614(00)00654-0


J. N. Harvey, S. Grimme, M. Woeller, S. D. Peyerimhoff, D. Danovich, S. Shaik, Computational prediction of the ISC rate for triplet norbornene, Chem. Phys. Lett., 322, (2000), 358-362. DOI:10.1016/S0009-2614(00)00442-5


M. Woeller, S. Grimme, and S. D. Peyerimhoff, D. Danovich, M. Filatov, and S. Shaik, A theoretical study of the radiationless decay mechanism of cyclic alkenes in the lowest triplet state, J. Phys. Chem. A., 104, (2000), 5366-5373. DOI:10.1021/jp0003398


M. Filatov, S. Shaik, M. Woeller, S. Grimme, S. D. Peyerimhoff, Locked alkenes with a short triplet state lifetime, Chem. Phys. Lett., 316,(2000), 135-140. DOI:10.1016/S0009-2614(99)00965-3


F. Furche, R. Ahlrichs, C. Wachsmann, E. Weber, A. Sobanski, F. Vögtle, S. Grimme, Circular dichroism of helicenes investigated by time-dependent density functional theory, J. Am. Chem. Soc., 122, (2000), 1717-1724. DOI:10.1021/ja991960s


S. Grimme und M. Waletzke, Multi-reference Møller-plesset theory: computational strategies for large molecules, Phys. Chem. Chem. Phys., 2, (2000), 2075-2081. DOI:10.1039/b000177p


A. B. J. Parusel and S. Grimme, A Theoretical study of the excited states of chlorophyll a and pheophytin a, J. Phys. Chem. B., 104, (2000), 5395-5398. DOI:10.1021/jp000346w




A. Muhlpfordt, R. Schanz, N. Ernsting, V. Farztdinov, S. Grimme, Coumarin 153 in the gas phase: optical spectra and quantum chemical calculations, Phys. Chem. Chem. Phys., 1, (1999), 3209-3218. DOI:10.1039/a902491c


F. Dojo, A. Hirsch and S. Grimme, The addition patterns of C60 trisadducts involving the positional relationsships e and trans-n (n=2-4): isolation, properties and determination of the absolute configuration of tris(malonates) and tris[bis(oxazolines)], Eur. J. Org. Chem., (1999), 3027. DOI:10.1002/(SICI)1099-0690(199911)1999:11<3027::AID-EJOC3027>3.0.CO;2-S


A. W. Krebs, B. Thölke, K.-I. Pforr, W. A. König, K. Scharwächter, S. Grimme, F. Vögtle, A. Sobanski, J. Schramm und J. Hormes, Synthesis of enantiomerically pure (E)-1,1,3,3,6,6-Hexamethyl-1-sila-4-cycloheptene and its absolute configuration, Tetrahedron Asymmetry, 10, (1999), 3483. DOI:10.1016/S0957-4166(99)00313-4


S. Grimme und M. Waletzke, A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods, J. Chem. Phys. 111, (1999), 5645. DOI:10.1063/1.479866


Ch. Bulliard, M. Allan, G. Wirtz, E. Haselbach, K. A. Zachariasse, N. Detzer und S. Grimme, An electron-energy-loss and DFT/SCI study of aminobenzonitrile derivatives, J. Phys. Chem. A, 103, (1999), 7766. DOI:10.1021/jp990922s


C. Niederalt, S. Grimme, S. D. Peyerimhoff, A. Sobanski, F. Vögtle, M. Lutz, A. L. Sek, M. J. van Eis, W. H. de Wolf und F. Bickelhaupt, Chiroptical properties of 12,15-Dichloro[3.0] orthometacyclophane - correlations between molecular structure and circular dichroism spectra of a biphenylophane, Tetrahedron Asymmetry, 10, (1999), 2153-2164. DOI:10.1016/S0957-4166(99)00220-7


S. Grimme und S. D. Peyerimhoff, Theoretical study of circular dichroism spectra in the vacuum ultraviolett in The role of Rydberg states in spectroscopy an reactivity (editor C. Sandorfy), Kluwer Academic Publishers, (1999).


S. Grimme, S. D. Peyerimhoff, H. Bouas-Laurent, J.-P. Desvergne, H.-D. Becker, S. M. Sarge and H. Dreeskamp, Calorimetric and quantum chemical studies of some photodimers of anthracenes, Physical Chemistry - Chemical Physics, 1, (1999), 2457. DOI:10.1039/a900965e


U. Wörsdörfer, F. Vögtle, M. Nieger, M. Waletzke, S. Grimme, F. Glorius und A. Pfaltz, A new planar chiral bipyridine ligand, Synthesis, (1999), 597. DOI:10.1055/s-1999-3443


S. Grimme, W. Mennicke, F. Vögtle und M. Nieger, Experimental and theoretical studies of a chiral azulenophane: synthesis, structure and circular dichroism spectra of 14,17-dimethyl-[2](1,3) azuleno[2]paracyclophane, J. Chem. Soc., Perkin Transactions 2, (1999), 521. DOI:10.1039/a808320g


S. Grimme, Wie chiral ist ein Molekül?, Chemie in unserer Zeit, 33, (1999), 370. DOI:10.1002/ciuz.19990330608




B. Kiupel, C. Niederalt, M. Nieger, S. Grimme und F. Vögtle, Geländerhelicale Moleküle, Angew. Chem., 110, (1998), 3206. DOI:10.1002/(SICI)1521-3757(19981102)110:21<3206::AID-ANGE3206>3.0.CO;2-Q


J. Behr, R. Braun, S. Grimme, M. Kummer, H.-D. Martin, B. Mayer, M. R. Rubin und C. Ruck, Multichromophoric systems by Diels-Alder reaction of barrelene with o-benzoquinones: tetracyclo[ 3,6.02,7]tetradeca-9,11,13-triene-4,5-diones, Eur. J. Org. Chem., (1998), 2339. DOI:10.1002/(SICI)1099-0690(199811)1998:11<2339::AID-EJOC2339>3.0.CO;2-2


S. Grimme, Continuous symmetry measures for electronic wavefunctions, Chem. Phys. Lett., 297, (1998), 15. DOI:10.1016/S0009-2614(98)01101-4


V. Huber, K. R. Asmis, A.-C. Sergenton, M. Allan und S. Grimme, Electron-energy-loss and DFT/SCI study of the singlet and triplet excited states and electron attachment energies of tetramethylsilane, hexamethyldisilane, tris-(trimetylsilyl)- silane and tetramethoxysilane, J. Phys. Chem. A, 102, (1998), 3524. DOI:10.1021/jp980537n


A. B. J. Parusel, W. Nowak, S. Grimme und G. Köhler, A comparative theoretical study on charge transfer fluorescence probes: 6-propanoyl-2-(N,N-dimethylamino) naphthalene and derivatives, J. Phys. Chem. A, 102, (1998), 7149. DOI:10.1021/jp981540+


S. Grimme, A. Sobanski, J. Harren und F. Vögtle, Structur-chiroptic relations of planar chiral and helical molecules, Eur. J. Org. Chem., (1998), 1491. DOI:10.1002/(SICI)1099-0690(199808)1998:8<1491::AID-EJOC1491>3.0.CO;2-6


A. B. J. Parusel, G. Köhler und S. Grimme, Density functional study of excited charge transfer state formation in 4-(N,N-dimethylamino)benzonitrile, J. Phys. Chem. A, 102, (1998), 6297. DOI:10.1021/jp9800867


M. Habel, C. Niederalt, S. Grimme, M. Nieger und F. Vögtle, The first 1,10-diaza[2.2]metacyclophanes - strained medium membered heterocycles, Eur. J. Org. Chem., (1998), 1471. DOI:10.1002/(SICI)1099-0690(199807)1998:7<1471::AID-EJOC1471>3.0.CO;2-E


S. Grimme, M. Woeller, S. D. Peyerimhoff, D. Danovich und S. Shaik, Theoretical study of the radiationless decay channels of triplet state norbornene, Chem. Phys. Lett., 287, (1998), 601. DOI:10.1016/S0009-2614(98)00179-1


S. Grimme, I. Pischel, S. Laufenberg und F. Vögtle, Synthesis, structure and chiroptical properties of the first 4-Oxa[7]paracyclophane, Chirality, 10, (1998), 147. DOI:10.1002/chir.23




C. Bulliard, M. Allan, J. M. Smith, D. A. Hrovat, W. T. Borden und S. Grimme, Singlet and triplet excited states of a pyramidalized alkene - electron-energy-loss spectra, photoelectron spectra and calculations of the excited states of tricyclo[,7]undec-3(7)-ene, Chem. Phys., 225, (1997), 153. DOI:10.1016/S0301-0104(97)00224-3


F. Pulm, J. Schramm, H. Lagier, J. Hormes, S. Grimme und S. D. Peyerimhoff, Theoretical and experimental investigations of the electronic circular dichroism and absorption spectra of alkylsubstituted camphorderivatives, Chem. Phys., 224, (1997), 143. DOI:10.1016/S0301-0104(97)00258-9


U. Hohm, D. Goebel und S. Grimme, Experimental and theoretical study of the dipole polarizability of ferrocene Fe(C55)2, Chem. Phys. Lett., 272, (1997), 328. DOI:10.1016/S0009-2614(97)00556-3


C. Engemann, G. Köhring, A. Pantelouris, J. Hormes, S. Grimme, S. D. Peyerimhoff, J. Clade, F. Frick und M. Jansen, Experimental and theoretical investigations of the x-ray absorption near edge spectra (XANES) of P4O6 and P4O6X (X=O, S, Se), Chem. Phys., 221, (1997), 189. DOI:10.1016/S0301-0104(97)00160-2


S. Grimme, Bond and atomization energies of C60 and C70 fullerenes, J. Mol. Struct. (Theochem), 398, (1997), 301. DOI:10.1016/S0166-1280(96)04931-7




S. Grimme, I. Pischel, M. Nieger und F. Vögtle, X-Ray and quantum chemical studies of strained phenanthrenes, J. Chem. Soc., Perkin Trans. 2, (1996), 2771. DOI:10.1039/P29960002771


I. Frank, S. Grimme und S. D. Peyerimhoff, Quantum chemical investigations of the thermal and photoinduced proton-transfer Reactions of 2-(2',4'-Dinitrobenzyl)pyridine, J. Phys. Chem., 100, (1996), 16187. DOI:10.1021/jp960923+


G. Pohlers, H. Dreeskamp und S. Grimme, The mechanism of photochemical C-O or C-S bond cleavage of aryl(thio)ethers, J. Photochem. Photobiol. A: Chem., 95, (1996), 41. DOI:10.1016/1010-6030(95)04239-3


J. Issberner, M. Böhme, S. Grimme, M. Nieger, W. Paulus und F. Vögtle, Poly(amine/imine) dendrimers bearing planar chiral terminal groups - synthesis and chiroptical properties, Tetrahedron: Asymmetry, 7, (1996), 2223. DOI:10.1016/0957-4166(96)00277-7


S. Grimme, Density functional calculations with configuration interaction for the excited states of molecules, Chem. Phys. Lett., 259, (1996), 128. DOI:10.1016/0009-2614(96)00722-1


S. Grimme, Theoretical bond and strain energies of molecules derived from properties of the charge density at bond critical points, J. Am. Chem. Soc., 118, (1996), 1529. DOI:10.1021/ja9532751


I. Pischel, S. Grimme, S. Kotila, M. Nieger und F. Vögtle, A configurationally stable pyrrolohelicene: experimental and theoretical structure-chiroptic relationships, Tetrahedron: Asymmetry, 7, (1996), 109. DOI:10.1016/0957-4166(95)00427-0


S. Grimme und S. D. Peyerimhoff, Theoretical study of the structures and racemization barriers of [n]helicenes (n=3-6,8), Chem. Phys., 204, (1996), 411. DOI:10.1016/0301-0104(95)00275-8




C. Niederalt, S. Grimme und S. D. Peyerimhoff, Ab initio theoretical study of the electronic absorption spectra of polycyclic aromatic hydrocarbon radical ations of naphthalene, anthracene and phenanthrene, Chem. Phys. Lett., 245, (1995), 455. DOI:10.1016/0009-2614(95)01012-X


I. Frank, S. Grimme, M. von Arnim und S. D. Peyerimhoff, The solvent shift in the n??* excitation of CH2OnH2 O: An MRD-CI investigation using effective potentials for the representation of the water molecules, Chem. Phys., 199, (1995), 145. DOI:10.1016/0301-0104(95)00223-B


I. Frank, S. Grimme, S. D. Peyerimhoff, B. Sauter und C. Bräuchle, Theoretical investigation of the relation of hole-burning properties and the electronic structure of chemisorbed dyes, J. Chem. Phys., 103, (1995), 219. DOI:10.1063/1.469635


D. Wortmann-Saleh, S. Grimme, B. Engels, D. Müller und F. Vögtle, A study of the N-inversion barrier and the circular dichroism spectra of 1-thia-10-aza[2.2]metacyclophane, J. Chem. Soc. Perkin Trans. 2, (1995), 1185. DOI:10.1039/P29950001185


S. Grimme, I. Pischel, F. Vögtle und M. Nieger, Experimental and theoretical study of dithia[n]metacyclophanes: syntheses, chiroptical properties and conformational analysis, J. Am. Chem. Soc., 117, (1995), 157. DOI:10.1021/ja00106a019




S. Grimme und S. D. Peyerimhoff, Theoretical study of the valence isomerization of anthracene and 9-tert-butylanthracene to their Dewar forms in ground and excited states, J. Phys. Chem., 98, (1994), 12927. DOI:10.1021/j100100a019


S. Grimme, R. Lemmerz und F. Vögtle, A chiral Adamantanophane: preparation, enantiomer separation, theoretical and experimental circular dichroism and absolute configuration, Chem. Ber., 127, (1994), 2081. DOI:10.1002/cber.19941271034


G. Pohlers, S. Grimme und H. Dreeskamp, Chemically induced dynamic nuclear polarization and fluorescence spectroscopy studies of the C-O bond cleavage of a- and b-1,1-dimethyl-naphtylether, J. Photochem. Photobiol. A: Chem., 79, (1994), 153. DOI:10.1016/1010-6030(93)03748-6


I. Frank, S. Grimme und S. D. Peyerimhoff, Ab initio study of the isomerization of substituted benzenes and [6]paracyclophanes to the Dewar benzene isomers, J. Am. Chem. Soc., 116, (1994), 5949. DOI:10.1021/ja00092a051


S. Grimme, MRD-CI studies of vertical excitation energies of unsaturated hydrocarbon molecules, J. Comp. Chem., 15, (1994), 424. DOI:10.1002/jcc.540150406


M. Carnell, S. Grimme und S. D. Peyerimhoff, Theoretical study of the circular dichroism and VUV spectra of trans-2,3-dimethyloxirane, Chem. Phys., 179, (1994), 385. DOI:10.1016/0301-0104(94)87015-2




S. Grimme, S. D. Peyerimhoff, S. Bartram, F. Vögtle, A. Breest und J. Hormes, Experimental and theoretical study of the circular dichroism spectra of oxa- and thia[2.2]metacyclophane, Chem. Phys. Lett., 213, (1993), 32. DOI:10.1016/0009-2614(93)85414-J


G. Grimme, S. Grimme, P. G. Jones und P. Boldt, AM1 and X-ray studies of the structures and isomerization reactions of Indigo dyes, Chem. Ber., 126, (1993), 1015. DOI:10.1002/cber.19931260423


S. Grimme, Ab initio study of the structures and dipole moment of azulene, Chem. Phys. Lett., 201, (1993), 67. DOI:10.1016/0009-2614(93)85035-M




S. Grimme, Theoretical study of [4]paracyclophane and its dewar benzene and prismane valence isomers, J. Am. Chem. Soc., 114, (1992), 10542. DOI:10.1021/ja00052a058


S. Grimme und H.-G. Löhmannsröben, MO theoretical investigation of strained PAH molecules: effects of methyl substituents in ground and excited states, J. Phys. Chem., 96, (1992), 7005. DOI:10.1021/j100196a029


S. Grimme und H. Dreeskamp, Singlet and triplet state photodissociation of C-O and C-N bonds in aromatic acetones studied by 1H-CIDNP spectroscopy, J. Photochem. Photobiol. A. Chem., 65, (1992), 371. DOI:10.1016/1010-6030(92)80018-Q


S. Grimme, MO theoretical investigation on the photodissociation of carbon-oxygen bonds in aromatic compounds, Chem. Phys., 163, (1992), 313. DOI:10.1016/0301-0104(92)87112-M






Wird geladen