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Publications

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). DOI: 10.1002/anie.201708266


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).
DOI: 10.1039/C7CP04913G


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.


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


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. 8
 

(89) Matsuoka, H.*; Retegan, M.; Schmitt, L.; Höger, S.; Neese, F.; Schiemann, O.
"Time-Resolved EPR and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters"
J. Am. Chem. Soc. 2017, 139, 12968-12975.


(88) Bountra, K; Hagelueken, G.; Choudhury; H.G.; Corradi, V.; ElOmari, K.; Wagner, A.; Mathavan, I.; Zirah, S.; Tieleman, D.P.; Schiemann, O.; Rebuffat, S.; Beis, K.*
"Structural basis for antibacterial peptide self-immunity by the bacterial ABC transporter McjD"
EMBO Journal 2017, DOI: 10.15252/embj.201797278.


(87) Heurich, T.; Qu, Z.-W.; Schnakenburg, G.; NejatyJahromy, Y.; Schiemann, O.; Grimme, S.; Streubel, R.*
"Chemistry of Thermally Generated Transient Phosphanoxyl Complexes"
Organometallics 2017, 36, 2877-2883.


(86) Yin, D.M.; Hannam, J.S.; Schmitz, A.; Schiemann, O.; Hagelueken, G.*; Famulok, M.*
"Studying the conformation of a receptor tyrosine kinase in solution by inhibitor-based spin labeling"
Angew. Chem. Int. Ed. 2017, 129, 8537-8541.


(85) Jassoy, J.J.; Berndhäuser, A.; Duthie, F.; Kühn, S.P.; Hagelueken, G.; Schiemann, O.*
"Versatile Trityl Spin Labels for Nanometer Distance Measurements on Biomolecules in vitro and within cells"
Angew. Chem. Int. Ed. 2017, 56, 177-181.

 
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Mulliken Center for Theoretical Chemistry
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