Prof. Dr. Barbara Kirchner

Publications

20241 20232  20223   20214    20205    20196    20187    20178    20169    201510    201411    201312    201213    201114    201015    200916   2008   200717   200618   200519   200420   200321   200222   200123   200024   199925   199826   199727   199528

 

2025

267. J.-E. Shea, T. D. Crawford, B. Kirchner, C. Pint, G. V. Hartland, 50 and 100 Years Ago in The Journal of Physical Chemistry – 2025 Edition, J. Phys. Chem. B (2025), 129, 4279–4281.  DOI: 10.1021/acs.jpcb.5c02642 29.
266. T. Frömbgen, K. Drysch, T. Tassaing, T. Buffeteau, O. Holloczki, B. Kirchner, Induced Chirality and Vibrational Optical Activity in an Ionic-Liquid Anion, Angew. Chem. Int. Ed. (2025), e202502885.  DOI: 10.1002/anie.20250288530.
265. T. C. Lourenço, P. Zaby, L. G. Dias, J. L.F. Da Silva, and B. Kirchner, Structural Investigation of Protic Ionic Liquid Electrolytes with Sodium Salt Using Polarizable Force Fields, J. Mol. Liq. (2025), 428, 127496.  DOI: 10.1016/j.molliq.2025.12749631.
264. H. Niemöller, J. Ingenmey, O. Holloczki, and B. Kirchner, Ab Initio Molecular Dynamics Simulations of Amino Acids and Their Ammonia-Based Analogues in Ammonia, J. Phys. Chem. B (2025), 129, 3007-3017.  DOI: 10.1021/acs.jpcb.4c0675132.
263. W. Dong, P. R. Rodrigues Batista, J. Blasius and B. Kirchner, Aromatic-aromatic interactions and hydrogen bonding in amino acid based ionic liquids, Phys. Chem. Chem. Phys. (2025), 27, 4457-4466.  DOI: 10.1039/D4CP04385E33.
262. T. Frömbgen, P. Zaby, V. Alizadeh, J. L. F. Da Silva, B. Kirchner, T. C. Lourenço, Lessons learned on obtaining reliable dynamic properties for ionic liquids, ChemPhysChem (2025), e202401048.  DOI: 10.1002/cphc.20240104834.

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2024

261. L. Dick, P. R. Batista, P. Zaby, G. Manhart, V. Kopatz, L. Kogler, V. Pichler, F. Grebien, V. Bakos, B G. Plósz, N. Zlatkov Kolev, L. Kenner, B. Kirchner, O. Hollóczki, The adsorption of drugs on nanoplastics has severe biological impact, Sci. Rep. (2024), 14, 25853.  DOI: 10.1038/s41598-024-75785-436.
260. L. M. Denkler, M. A. Shekar, T. J. Ngan, L. Wylie, D. Abdullin, T. Hett, F. H. Pilz, B. Kirchner, O. Schiemann, P. Kielb, A. Bunescu, M. Engeser, G. Schnakenburg, A General Iron-Catalyzed Decarboxylative Oxygenation of Aliphatic Carboxylic Acids, Angew. Chem. Int. Ed. (2024), 63,  e202403292.  DOI: 10.1002/anie.20240329237.
259.

L. Dick, K. Buchmüller, B. Kirchner, Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations, J. Phys. Chem. B (2024), 128, 4472–4484.  DOI: 10.1021/acs.jpcb.3c0849338.
258. T. Frömbgen, J. N. Canongia Lopes, B. Kirchner, K. Shimizu, Unraveling the Morphology of [CnC1Im]Cl Ionic Liquids Combining Cluster and Aggregation Analyses, J. Phys. Chem. B (2024), 128, 3937–3945.  DOI: 10.1021/acs.jpcb.3c0831739.
257. V. Alizadeh , M. Garofalo , C. Urbach, B. Kirchner, A Hybrid Monte Carlo study of argon solidification, Z. Naturforsch. B (2024), 79, 283-291. DOI: 10.1515/znb-2023-010740.
256. J.-E. Shea, T. D. Crawford, B. Kirchner, G. V. Hartland, and William Aumiller, 2023: A Year in Review, J. Phys. Chem. B (2024), 128, 1-2. DOI: 10.1021/acs.jpcb.3c0786941.
255. T. Frömbgen, K. Drysch, P. Zaby, J. Dölz, J. Ingenmey, B. Kirchner, Quantum Cluster Equilibrium Theory for Multicomponent Liquids, J. Chem. Theory Comput. (2024), 20, 1838-1846. DOI: 10.1021/acs.jctc.3c0079942.

Top35

2023

254. S.Taherivardanjani, L. Wylie, R. Dötzer, B. Kirchner, Exploring the influence of the phosphorus-heteroatom substitution in Nnicotine on its electronic and vibrational spectroscopic properties , Chem. Eur. J. (2023), e202302534. DOI: 10.1002/chem.20230253443.
253. J. Blasius, K. Drysch, F. Pilz, T. Frömbgen, P. Kielb, B. Kirchner, Efficient Prediction of Mole Fraction Related Vibrational Frequency Shifts, J. Phys. Chem. Lett. (2023), 14, 10531–10536. DOI: 10.1021/acs.jpclett.3c0276144.
252. K. Ramazanova, A. K. Müller, P. Lönnecke, O. Hollóczki, B. Kirchner , E. Hey-Hawkins, Ring-opening reaction of 1-phospha-2-azanorbornenes via P‒N bond cleavage and reversibility studies, Molecules (2023), 28, 7163. DOI: 10.3390/molecules2820716345.
251. L. Dick, B. Kirchner, CONAN - A novel tool to create and analyze liquids in confined space, J. Chem. Inf. Model. (2023), 63, 6706-6716. DOI: 10.1021/acs.jcim.3c0107546(Open Access)
250. W. Dong, V. Alizadeh, J. Blasius, L. Wylie, L. Dick, Z. Fan, B. Kirchner, Locality in amino-acid based imidazolium ionic liquids, Phys. Chem. Chem. Phys. (2023), 25, 24678-24685. DOI: 10.1039/D3CP02671J47
249. Z. B. G. Fickenscher, P. Lönnecke, A. K. Müller, W. Baumann, B. Kirchner, E. Hey-Hawkins, Stronger Together! Mechanistic Investigation into Synergistic Effects during Homogeneous Carbon Dioxide Hydrogenation Using a Heterobimetallic Catalyst, Inorg. Chem. (2023), 62, 12750–12761. DOI: 10.1021/acs.inorgchem.3c0130348
248. L. Wylie, J. P. Barham, B. Kirchner, Solvent dependency of catalyst-substrate aggregation through π-π stacking in photoredox catalysis, ChemPhysChem (2023). 24, e202300470. DOI: 10.1002/cphc.20230047049
247. L. Wylie, M. Keri, A. Udvardy, O. Hollóczki, B. Kirchner, On the rich chemistry of Grotthuss diffusion in Pseudo-protic Ionic Liquids, ChemSusChem (2023). DOI: 10.1002/cssc.20230053550
246. J. Blasius, B. Kirchner, Selective Chirality Transfer to the Bis(trifluoromethylsulfonyl)imide Anion of an Ionic Liquid, Chem. Eur. J. (2023), 29, e202301239. DOI: 10.1002/chem.20230123951
245. T. Frömbgen, J. Blasius, L. Dick, K. Drysch, V. Alizadeh, L. Wylie, B. Kirchner, Reducing Uncertainties in and Analysis of Ionic Liquid Trajectories, Comprehensive Computational Chemistry (2024), 3, 692-722. DOI: 10.1016/B978-0-12-821978-2.00097-052
244. M. Barboiu, B. Kirchner, E. Perlt, A. Scarso, H2Open – Guest Editorial, ChemistryOpen. (2023), 12, e202300072. DOI: 10.1002/open.202300072 53
243. Z. B. G. Fickenscher, P. Lönnecke, A. K. Müller, O. Hollóczki, B. Kirchner, E. Hey-Hawkins, Synergistic Catalysis in Heterobimetallic Complexes for Homogeneous Carbon Dioxide Hydrogenation, Molecules (2023), 28, 2574. DOI: 10.3390/molecules2806257454

Top35

2022

242. T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner, Cluster Analysis in Liquids: A Novel Tool in TRAVIS, J. Chem. Inf. Model. (2022), 62, 5634-5644. DOI: 10.1021/acs.jcim.2c01244 55
241. L. Dick, T. Stettner, Y. Liu, S. Liu, B. Kirchner, Andrea Balducci, Hygroscopic protic ionic liquids as electrolytes for electric double layer capacitors, Energy Stor. Mater. (2022), 53, 744-753. DOI: 10.1016/j.ensm.2022.09.02556
240. S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives, J. Phys. Chem. A (2022), 126, 7070-7083. DOI: 10.1021/acs.jpca.2c0313357
239. H. Niemöller, J. Blasius, O. Hollóczki, B. Kirchner, How do alternative amino acids behave in water? A comparative ab initio molecular dynamics study of solvated α-amino acids and α-amino amidines, J. Mol. Liq. (2022), 367, 120282. DOI: 10.1016/j.molliq.2022.12028258
238. J. Blasius, P. Zaby, J. Dölz, B. Kirchner, Uncertainty quantification of phase transition quantities from cluster weighting calculations, J. Chem. Phys. (2022), 157, 014505. DOI: 10.1063/5.009305759
237. B. Kirchner, J. Ingenmey, M. von Domaros, E. Perlt, The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium, Molecules (2022), 27, 1286. DOI: 10.3390/molecules2704128660 (open access)
236. M. Sieland, M. Schenker, L. Esser, B. Kirchner, B. M. Smarsly, Ionic Liquid-Based Low-Temperature Synthesis of Crystalline Ti(OH)OF·0.66H2O: Elucidating the Molecular Reaction Steps by NMR Spectroscopy and Theoretical Studies, ACS Omega (2022), 7, 5350-5365. DOI: 10.1021/acsomega.1c065361
235. F. Philippi, K. Goloviznina, Z. Gong, S. Gehrke, B. Kirchner, A. A. H. Pádua, P. A. Hunt, Charge transfer and polarisability in ionic liquids: a case study, Phys. Chem. Chem. Phys. (2022), 24, 3144-3162. DOI: 10.1039/D1CP04592J62
234. B. Kirchner, J. Blasius, V. Alizadeh, A. Gansäuer, O. Hollóczki, Chemistry Dissolved in Ionic Liquids. A Theoretical Perspective, J. Phys. Chem. B (2022), 126, 766-777. DOI: 10.1021/acs.jpcb.1c0909263
233. G. Marchelli, J. Ingenmey, O. Hollóczki, A. Chaumont, B. Kirchner, Hydrogen bonding and vaporization thermodynamics in hexafluoroisopropanol-acetone and -methanol mixtures. A joined cluster analysis and molecular dynamic study., ChemPhysChem. (2022), 23, 50-62. DOI: 10.1002/cphc.20210062064 (open access)
232. J. Blasius, P. Zaby, O. Hollóczki, B. Kirchner, Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!, J. Org. Chem. (2022), 87, 1867-1873. DOI: 10.1021/acs.joc.1c0093965
231. S. Taherivardanjani, R. Elfgen, W. Reckien, E. Suarez, E. Perlt, B. Kirchner, Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations , Adv. Theory Simul. (2022), 5, 2100293. DOI: 10.1002/adts.20210029366 (open access)

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2021

230. J. B. Harper, B. Kirchner, P. Pavez, T. Welton, Non-traditional solvent effects in organic reactions, Phys. Chem. Chem. Phys. (2021), 23, 26028-26029. DOI: 10.1039/d1cp90187g67
229. T. N. Ramos, O. Hollóczki, B. Kirchner, B. Champagne, Self-aggregation of stilbazolium ion pairs in liquid chloroform. A molecular dynamics study, J. Mol. Liq. (2021), 344, 117735. DOI: 10.1016/j.molliq.2021.11773568
228. P. Zaby, J. Ingenmey, B. Kirchner, S. Grimme, S. Ehlert, 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: 10.1063/5.006118769
227. V. Alizadeh, B. Kirchner, Molecular level insight into the solvation of cellulose in deep eutectic solvents, J. Chem. Phys. (2021), 155, 084501. DOI: 10.1063/5.005833370
226. S. Gehrke, P. Ray, T. Stettner, A. Balducci, B. Kirchner, Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters, ChemSusChem. (2021), 14, 3315-3324. DOI: 10.1002/cssc.20210066071 (open access)
225. A. Szabadi, R. Elfgen, R. Maccieraldo, F. L. Kearns, L. H. Woodcock, B. Kirchner, C. Schröder, Comparison between ab initio and polarizable molecular dynamics simulations of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride in water, J. Mol. Liq. (2021), 337, 116521. DOI: 10.1016/j.molliq.2021.11652172 (open access)
224. V. Alizadeh, L. Esser, B. Kirchner, How is CO2 absorbed into a deep eutectic solvent?, J. Chem. Phys. (2021), 154, 094503. DOI:10.1063/5.003809373
223. I. Weber, J. Ingenmey, J. Schnaidt, B. Kirchner, J. Behm, Influence of Complexing Additives on the Reversible Deposition / Dissolution of Magnesium in an Ionic Liquid, ChemElectroChem (2021), 8, 390-402. DOI:10.1002/celc.20200148874 (open access)
222. B. Kirchner, J. Blasius, L. Esser, W. Reckien, Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non-Idle Environments, Adv. Theory Simul. (2021), 4, 2000223. DOI:10.1002/adts.20200022375 (open access)

Top35

2020

221. L. Esser, R. Macchieraldo, R. Elfgen, M. Sieland, B. Smarsly, B. Kirchner, TiCl4 Dissolved in Ionic Liquid Mixtures from Ab Initio Molecular Dynamics Simulations. Molecules, (2020), 26, 79. DOI: 10.3390/molecules26010079.76 (open access)
220. J. Ingenmey, O. Hollóczki, B. Kirchner, Ion Pairing in Ionic Liquids., Zhang S. (eds) Encyclopedia of Ionic Liquids. DOI:10.1007/978-981-10-6739-6_63-177
219. V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner, Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics, J. Phys. Chem. B (2020), 124, 7433-7443. DOI: 10.1021/acs.jpcb.0c0484478
218. J. Blasius, B. Kirchner, Cluster-Weighting in Bulk Phase Vibrational Circular Dichroism, J. Phys. Chem. B (2020), 124, 7272-7283. DOI: 10.1021/acs.jpcb.0c0631379
Cover80
ACS Articles on Request81
217. G. Marchelli, J. Ingenmey, B. Kirchner, Activity coefficients of binary methanol alcohol mixtures from cluster weighting, ChemistryOpen (2020), 9, 774-785. DOI: 10.1002/open.20200017182 (open access)
216. R. Macchieraldo, J. Ingenmey, B. Kirchner, Understanding the Complex Surface Interplay for Extraction. A Molecular Dynamics Study., Chem. Eur. J. (2020), 26, 14969-14977. DOI: 10.1002/chem.20200274483 (open access)
215. M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, TRAVIS — A free analyzer for trajectories from molecular simulation, J. Chem. Phys. (2020), 152 164105. DOI: 10.1063/5.000507884 (open access)
214. J. Blasius, R. Elfgen, O. Hollóczki, B. Kirchner, Glucose in dry and moist ionic liquid: Vibrational circular dichroism, IR, and possible mechanisms, Phys. Chem. Chem. Phys. (2020), 22, 10726-10737. DOI: 10.1039/C9CP06798A85
213. C. Siakati, R. Macchieraldo, B. Kirchner, F. Tielens, A. Peys, D. Seveno, Y. Pontikes, Unraveling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations, J. Non-Cryst. Solids (2020), 528,119771.
DOI: 10.1016/j.jnoncrysol.2019.11977186
212. S. Gehrke, B. Kirchner, Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method, J. Chem. Eng. Data (2020), 65,1146−1158. DOI: 10.1021/acs.jced.9b0052987

Top35

2019

211. R. Clark, M. von Domaros, A. J. S. McIntosh, A. Luzar, B. Kirchner, T. Welton, Effect of an external electric field on the dynamics and intramolecular structures of ions in an ionic liquid, J. Chem. Phys. (2019), 151, 164503. DOI: 10.1063/1.512936788
210. T. Stettner, S. Gehrke, P. Ray, B. Kirchner, A. Balducci, Water in Protic Ionic Liquids: Properties and Use of a New Class of Electrolytes for Energy-Storage Devices, ChemSusChem (2019), 12, 3827-3836. DOI: 10.1002/cssc.20190128389
209. V. Alizadeh, D. Geller, F. Malberg, P. Sánchez, A. Padua, B. Kirchner, Strong Microheterogeneity in Novel Deep Eutectic Solvents, ChemPhysChem (2019), 20, 1786-1792. DOI: 10.1002/cphc.20190030790
Cover Feature of Issue 14/2019 of ChemPhysChem91
208. R. Macchieraldo, S. Gehrke, N. K. Batchu, B. Kirchner, K. Binnemans, Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/n-Dodecane Phase Separation, J. Phys. Chem. B (2019), 123, 4400-4407. DOI: 10.1021/acs.jpcb.9b00839 92 (open access)
207. O. Hollóczki, R. Macchieraldo, B. Gleede, S. R. Waldvogel, B. Kirchner, Interfacial Domain Formation Enhances Electrochemical Synthesis, J. Phys. Chem. Lett. (2019), 10, 1192–1197. DOI: 10.1021/acs.jpclett.9b00112 93
206. M. von Domaros, D. Bratko, B. Kirchner, G. Hummer, A. Luzar, Multifaceted Water Dynamics in Spherical Nanocages, J. Phys. Chem. C (2019) ,123, 5989–5998. DOI: 10.1021/acs.jpcc.8b11567 94
205. E. Perlt, S. A. Berger, A.-M. Kelterer, B. Kirchner, Anharmonicity of Vibrational Modes in Hydrogen Chloride–Water Mixtures, J. Chem. Theory Comput. (2019) ,15, 2535–2547. DOI: 10.1021/acs.jctc.8b01070 95
204. S. Gehrke, R. Macchieraldo, B. Kirchner, Understanding the fluidity of condensed phase systems in terms of voids – novel algorithm, implementation and application, Phys. Chem. Chem. Phys. (2019), 21, 4988-4997 DOI: 10.1039/C8CP07120A 96
203. P. Ray, R. Elfgen, B. Kirchner, Cation influence on heterocyclic ammonium ionic liquids: a molecular dynamics study, Phys. Chem. Chem. Phys. (2019), 21, 4472-4486. DOI: 10.1039/C8CP07683A 97
202. M. A. Ortuño, O. Hollóczki, B. Kirchner, N. López, Selective Electrochemical Nitrogen Reduction Driven by Hydrogen Bond Interactions at Metal–Ionic Liquid Interfaces, J. Phys. Chem. Lett. (2019), 10, 513-517. DOI: 10.1021/acs.jpclett.8b03409 98
201. J. Blasius, J. Ingenmey, E. Perlt, M. von Domaros, O. Hollóczki, B. Kirchner, Predicting Mole-Fraction-Dependent Dissociation for Weak Acids, Angew. Chem. Int. Ed. (2019), 58, 3212-3216. DOI: 10.1002/anie.201811839 99
J. Blasius, J. Ingenmey, E. Perlt, M. von Domaros, O. Hollóczki, B. Kirchner, Dissoziation schwacher Säuren über den gesamten Molenbruchbereich, Angew. Chem. (2019), 131, 3245-3249. DOI: 10.1002/ange.201811839 100
200. J. Ingenmey, J. Blasius, G. Marchelli, A. Riegel, B. Kirchner, A Cluster Approach for Activity Coefficients: General Theory and Implementation, J. Chem. Eng. Data  (2019), 64,  255-261. DOI: 10.1021/acs.jced.8b00779 101

Top35

2018

199. M. von Domaros, E. Perlt, J. Ingenmey, G. Marchelli, B. Kirchner, Peacemaker 2: Making clusters talk about binary mixtures and neat liquids, SoftwareX (2018), 7, 356-359. DOI: 10.1016/j.softx.2018.11.002 102
198. P. Ray, A. Balducci, B. Kirchner, Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes, J. Phys. Chem. B (2018), 122, 10535-10547. DOI: 10.1021/acs.jpcb.8b06022 103
Correction: P. Ray, A. Balducci, B. Kirchner, Correction to "Molecular Dynamics Simulations of Lithium Doped Ionic-Liquid Electrolytes", J. Phys. Chem. B (2019), 123, 2728. DOI: 10.1021/acs.jpcb.9b01428104
197. R. Macchieraldo, L. Esser, R. Elfgen, P. Voepel, S. Zahn, B. M. Smarsly, B. Kirchner, Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water, ACS Omega (2018), 3, 8567-8582. DOI: 10.1021/acsomega.8b00995 105
196. S. Perkin, B. Kirchner, M. D. Fayer, Preface: Special Topic on Chemical Physics of Ionic Liquids, J. Chem. Phys. (2018), 148, 193501. DOI: 10.1063/1.5039492 106
195. J. Ingenmey, S. Gehrke, B. Kirchner, How to harvest Grotthuss diffusion in protic ionic liquid electrolyte systems, ChemSusChem (2018), 11, 1900-1910. DOI: 10.1002/cssc.201800436107
Inside front cover of Issue 12/2018 of ChemSusChem.108
194. 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: 10.1063/1.5013122109
193. M. M. Azim, A. Pensado, B. Kirchner, T. Gutmann, P. B.Groszewicz, G. Buntkowsky, A. Stark, Ionothermal synthesis of crystalline microporous aluminophosphates: Systematic study on the conditions affecting the framework type, Microporous Mesoporous Mater.  (2018), 266, 204-213. DOI: 10.1016/j.micromeso.2018.02.053 110
192. A. Abbott, M. Addicoat, L. Aldous, R. Gobinda Bhuin, N. Borisenko, J. N. Canongia Lopes, R. Clark, S. Coles, M. Costa Gomes, B. Cross, J. Everts, M. Firestone, R. Gardas, M. Gras, S. Halstead, C. Hardacre, J. Holbrey, T. Itoh, V. Ivaništšev, J. Jacquemin, P. Jessop, R. Jones, B. Kirchner, S. Li, R. Lynden-Bell, D. MacFarlane, F. Maier, M. Mezger, A. Pádua, O. D. Pavel, S. Perkin, S. Purcell, M. Rutland, J. M. Slattery, S. Suzer, K. Tamura, M. L. Thomas, S. Tiwari, S. Tsuzuki, B. Uralcan, W. Wallace, M. Watanabe, J. Wishart, Ionic liquids at interfaces: general discussion, Faraday Discuss. (2018), 206, 549-586. DOI: 10.1039/c7fd90094e 111
191. M. Addicoat, R. Atkin, J. N. Canongia Lopes, M. Costa Gomes, M. Firestone, R. Gardas, S. Halstead, C. Hardacre, L. J. Hardwick, J. Holbrey, P. Hunt, V. Ivaništšev, J. Jacquemin, R. Jones, B. Kirchner, R. Lynden-Bell, D. MacFarlane, G. Marlair, H. Medhi, M. Mezger, A. Pádua, I. Pantenburg, S. Perkin, J. E. S. J. Reid, M. Rutland, S. Saha, K. Shimizu, J. M. Slattery, M. Swadźba-Kwaśny, S. Tiwari, S. Tsuzuki, B. Uralcan, A. van den Bruinhorst, M. Watanabe, J. Wishart, Structure and dynamics of ionic liquids: general discussion, Faraday Discuss. (2018), 206, 291-337. DOI: 10.1039/c7fd90092a 112
190. J. Ingenmey, M. von Domaros, E. Perlt, S. P. Verevkin, B. Kirchner, Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory, J. Chem. Phys. (2018), 148, 193822. DOI: 10.1063/1.5010791 113
189. S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner, Structure and lifetimes in ionic liquids and their mixtures, Faraday Discuss. (2018), 206, 219-245. DOI: 10.1039/C7FD00166E 114

Top35

2017

188. R. Elfgen, O. Hollóczki, B. Kirchner, A Molecular Level Understanding of Template Effects in Ionic Liquids, Acc. Chem. Res. (2017), 50, 2949-2957. DOI: 10.1021/acs.accounts.7b00436 115
187. E. Perlt, M. von Domaros, B. Kirchner, R. Ludwig, F. Weinhold, Predicting the Ionic Product of Water, Sci. Rep. (2017), 7, 10244. DOI: 10.1038/s41598-017-10156-w116 (open access)
186. J. Kiefer, K. Noack, T. C. Penna, M. C. C. Ribeiro, H. Weber, B. Kirchner, Vibrational signatures of anionic cyano groups in imidazolium ionic liquids, Vib. Spectrosc. (2017), 91, 141-146. DOI: 10.1016/j.vibspec.2016.05.004 117
185. P. Ray, T. Vogl, A. Balducci, B. Kirchner, Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids, J. Phys. Chem. B, (2017), 121, 5279-5292. DOI: 10.1021/acs.jpcb.7b02636 118
184. J. Ingenmey, M. von Domaros, B. Kirchner, Predicting miscibility of binary liquids from small cluster QCE calculations, J. Chem. Phys. (2017), 146, 154502. DOI: 10.1063/1.4980032 119
183. A. Korotkevich, D. S. Firaha, A. A. H. Pádua, B. Kirchner, Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent, Fluid Phase Equilib (2017), 448, 59-68. DOI: 10.1016/j.fluid.2017.03.024 120
182. M. Campetella, M. Macchiagodena, L. Gontrani, B. Kirchner, Effect of alkyl chain length in protic ionic liquids: an AIMD perspective, Mol. Phys. (2017), 115, 1582-1589. DOI: 10.1080/00268976.2017.1308027 121
181. A. Taubert, R. Löbbicke, B. Kirchner, F. Leroux, First examples of organosilica-based ionogels: synthesis and electrochemical behavior, Beilstein J. Nanotechnol. (2017), 8, 736-751. DOI: 10.3762/bjnano.8.77 122 (open access)
180. O. Hollóczki, A. Berkessel, J. Mars, M. Mezger, A. Wiebe, S. R. Waldvogel, B. Kirchner, The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation, ACS Catal. (2017), 7, 1846-1852. DOI: 10.1021/acscatal.6b03090 123
179. R. Elfgen, O. Hollóczki, P. Ray, M. F. Groh, M. Ruck, B. Kirchner, Theoretical Investigation of the Te4Br2 Molecule in Ionic Liquids, Z. Anorg. Allg. Chem. (2017) 643, 41-52. DOI: 10.1002/zaac.201600342 124

Top35

2016

178. D. S. Firaha, M. Thomas, O. Hollóczki, M. Korth, B. Kirchner, Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems, J. Chem. Phys. (2016) 145, 204502. DOI: 10.1063/1.4967861 125
177. S. Zahn, B. Kirchner, D. Mollenhauer, Charge Spreading in Deep Eutectic Solvents, ChemPhysChem (2016) 17, 3354-3358. DOI: 10.1002/cphc.201600348 126
(Inside cover of 21/2016 of ChemPhysChem 127)
176. H. Weber, B. Kirchner, Ionic Liquid Induced Band Shift of Titanium Dioxide, ChemSusChem (2016), 9, 2505-2514. DOI: 10.1002/cssc.201600844 128
175. P. Ray, S. Dohm, T. Husch, C. Schütter, K. A. Persson, A. Balducci, B. Kirchner, M. Korth, Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors, J. Phys. Chem. C (2016), 120, 12325-12336. DOI: 10.1021/acs.jpcc.6b00891 129
174. D. S. Firaha, B. Kirchner, Tuning the CO2 absorption in amino acid ionic liquids, ChemSusChem (2016), 9, 1591-1599. DOI: 10.1002/cssc.201600126 130
(Inside cover of ChemSusChem 13/2016 131)
173. B. Kirchner, B. Intemann, Catch the carbon dioxide, Nat. Chem. (2016), 8, 401-402. DOI: 10.1038/nchem.2499 132
172. H. Weber, B. Kirchner, Complex Structural and Dynamical Interplay of Cyano-Based Ionic Liquids, J. Phys. Chem. B (2016), 120, 2471-2483. DOI: 10.1021/acs.jpcb.6b00098 133
171. M. von Domaros, S. Jähnigen, J. Friedrich, B. Kirchner, Quantum cluster equilibrium model of N-methylformamide–water binary mixtures, J. Chem. Phys. (2016), 144, 064305. DOI: 10.1063/1.4941278 134 (open access)
170. E. Perlt, C. Apostolidou, M. Eggers, B. Kirchner, Unrestricted Floating Orbitals for the Investigation of Open Shell Systems, International Journal of Chemistry (2016), 8, 194-202. DOI: 10.5539/ijc.v8n1p194 135
169. M. Thomas, B. Kirchner, Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by Ab Initio Molecular Dynamics, J. Phys. Chem. Lett. (2016), 7, 509-513. DOI: 10.1021/acs.jpclett.5b02752 136

Top35

2015

168. B. Kirchner, F. Malberg, D. S. Firaha, O. Hollóczki, Ion pairing in ionic liquids, J. Phys.: Condens. Matter, (2015), 27, 463002. DOI: 10.1088/0953-8984/27/46/463002 137
167. H. Weber, M. Salanne, B. Kirchner, Toward an Accurate Modeling of Ionic Liquid-TiO2 Interfaces, J. Phys. Chem. C, (2015), 119, 25260-25267. DOI: 10.1021/acs.jpcc.5b08538 138
166. D. Czurlok, M. von Domaros, M. Thomas, J. Gleim, J. Lindner, B. Kirchner, P. Vöhringer, Femtosecond 2DIR spectroscopy of the nitrile stretching vibration of thiocyanate anions in liquid-to-supercritical heavy water. Spectral diffusion and libration-induced hydrogen-bond dynamics, Phys. Chem. Chem. Phys. (2015), 17, 29776-29785. DOI: 10.1039/C5CP05237H 139
165. F. Malberg, O. Hollóczki, M. Thomas, B. Kirchner, En route formation of ion pairs at the ionic liquid–vacuum interface, Struct. Chem. (2015), 26, 1343-1349. DOI: 10.1007/s11224-015-0662-0 140 (open access)
164. O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner, Triphilic Ionic-Liquid Mixtures: Fluorinated and Nonfluorinated Aprotic Ionic-Liquid Mixtures, ChemPhysChem (2015), 16, 3325-3333. DOI: 10.1002/cphc.201500473 141 (open access)
163. M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner, Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids, ChemPhysChem (2015), 16, 3271-3277. DOI: 10.1002/cphc.201500471 142
162. L. K. Scarbath-Evers, P. A. Hunt, B. Kirchner, D. R. MacFarlane, S. Zahn, Molecular features contributing to the lower viscosity of phosphonium ionic liquids compared to their ammonium analogues, Phys. Chem. Chem. Phys. (2015), 17, 20205-20216. DOI: 10.1039/C5CP00340G 143
161. S. Kobialka, C. Müller-Tautges, M. T. S. Schmidt, G. Schnakenburg, O. Hollóczki, B. Kirchner, M. Engeser, Stretch Out or Fold Back? Conformations of Dinuclear Gold(I) N-Heterocyclic Carbene Macrocycles, Inorg. Chem. (2015), 54, 6100-6111. DOI: 10.1021/ic502751s 144
160. H. Weber, T. Bredow, B. Kirchner, Adsorption Behavior of the 1,3-Dimethylimidazolium Thiocyanate and Tetracyanoborate Ionic Liquids at Anatase (101) Surface, J. Phys. Chem. C (2015), 119, 15137-15149. DOI: 10.1021/acs.jpcc.5b02347 145
159. D. S. Firaha, O. Hollóczki, B. Kirchner, Computer-Aided Design of Ionic Liquids as CO2 Absorbents, Angew. Chem. Int. Ed. (2015), 54, 7805-7809. DOI: 10.1002/anie.201502296 146
D. S. Firaha, O. Hollóczki, B. Kirchner, Computer-gestütztes Design ionischer Flüssigkeiten zur CO2-Absorption, Angew. Chem. (2015), 127, 7916-7920. DOI: 10.1002/ange.201502296 147
158. B. Kirchner, F. Neese, Theoretical chemistry developments: from electronic structure to simulations, Phys. Chem. Chem. Phys. (2015), 17, 14268-14269. DOI: 10.1039/c5cp90040a 148
157. D. S. Firaha, M. Kavalchuk, B. Kirchner, SO2 Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation - Anion Network., J. Solution Chem. (2015), 44, 838-849. DOI: 10.1007/s10953-015-0321-5149 (open access)
156. M. Thomas, M.Brehm, B. Kirchner, Voronoi dipole moments for the simulation of bulk phase vibrational spectra, Phys. Chem. Chem. Phys. (2015), 17, 3207-3213. DOI: 10.1039/C4CP05272B 150
155. O. Russina, M. Macchiagodena, B. Kirchner, A. Mariani, B. Aoun, M. Russina, R. Caminiti, A. Triolo, Association in ethylammonium nitrate-dimethyl sulfoxide mixtures: First structural and dynamical evidences, J. Non-Cryst. Solids (2015), 407, 333-338. DOI: 10.1016/j.jnoncrysol.2014.08.051 151
154. B. Kirchner, O. Hollóczki, J. N. Canongia Lopes, A. A. H. Pádua, Multiresolution calculation of ionic liquids, WIREs Comp. Mol. Sci. (2015), 5, 202-214. DOI: 10.1002/wcms.1212 152

Top35

2014

153. D. Tedesco, R. Zanasi, B. Kirchner, C. Bertucci, Short-Range Solvation Effects on Chiroptical Properties: A Time-Dependent Density Functional Theory and ab Initio Molecular Dynamics Computational Case Study on Austdiol, J. Phys. Chem. A (2014), 118, 11751-11757. DOI: 10.1021/jp511428v 153
152. Z. Kelemen, B. Péter-Szabo, E. Székely, O. Hollóczki, D. S. Firaha, B. Kirchner, J. Nagy, L. Nyulászi, An Abnormal N-Heterocyclic Carbene-Carbon Dioxide Adduct from Imidazolium Acetate Ionic Liquids: The Importance of Basicity, Chem. Eur. J. (2014), 20, 13002-13008. DOI: 10.1002/chem.201402912 154
151. Y. Wang, J. Thompson, J. J. Zhou, P. Goodrich, M. Atilhan, A. S. Pensado, B. Kirchner, D. Rooney, J. Jacquemin, M. Khraisheh, Use of water in aiding olefin/paraffin (liquid plus liquid) extraction via complexation with a silver bis(trifluoromethylsulfonyl)imide salt, J. Chem. Thermodyn. (2014), 77, 230-240. DOI: 10.1016/j.jct.2014.02.002 155
150. B. Kirchner, F. Weinhold, J. Friedrich, E. Perlt, S. B. C. Lehmann, Quantum Cluster Equilibrium, in Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View (Mathematical Physics Studies), edited by V. Bach and L. Delle Site, Springer, (2014), 77-96. DOI: 10.1007/978-3-319-06379-9_4 156
149. M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner, Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures, J. Chem. Phys. (2014), 141, 024510. DOI: 10.1063/1.4887082 157
148. O. Hollóczki, F. Malberg, T. Welton, B. Kirchner, On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer, Phys. Chem. Chem. Phys. (2014), 16, 16880 - 16890. DOI: 10.1039/C4CP01177E 158
147. D. S. Firaha, B. Kirchner, CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate, J. Chem. Eng. Data (2014), 59, 3098-3104. DOI: 10.1021/je500166d 159
(Cover of issue 10, 2014160)
146. 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.10.131 161
145. S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner, Understanding ionic liquids from theoretical methods, J. Mol. Liq. (2014), 192, 71-76. DOI: 10.1016/j.molliq.2013.08.015 162
144. J. Leys, C. S. P. Tripathi, C. Glorieux, S. Zahn, B. Kirchner, S. Longuemart, K. C. Lethesh, P. Nockemann, W. Dehaen, K. Binnemans, Electrical conductivity and glass formation in nitrile-functionalized pyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids: chain length and odd-even effects of the alkyl spacer between the pyrrolidinium ring and the nitrile group, Phys. Chem. Chem. Phys. (2014), 16, 10548-10557. DOI: 10.1039/C4CP00259H 163
143. A. S. Pensado, F. Malberg, M. F. Costa Gomes, A. A. H. Pádua, J. Fernández, B. Kirchner, Interactions and structure of ionic liquids on graphene and carbon nanotubes surfaces, RSC. Adv. (2014), 4, 18017-18024. DOI: 10.1039/C4RA02059F164
142. X. Paredes, J. Fernández, A. A. H. Pádua, P. Malfreyt, F. Malberg, B. Kirchner, A. S. Pensado, Bulk and Liquid-Vapor Interface of Pyrrolidinium-Based Ionic Liquids: A Molecular Simulation Study, J. Phys. Chem. B (2014), 118, 731-742. DOI: 10.1021/jp406651f165
141. M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner, How Can a Carbene be Active in an Ionic Liquid?, Chem. Eur. J. (2014), 20,1622-1629. DOI: 10.1002/chem.201303329166
140. E. Perlt, M. Brüssel, B. Kirchner, Floating orbital molecular dynamics simulations, Phys. Chem. Chem. Phys. (2014), 16, 6997-7005. DOI: 10.1039/C3CP54797C167
139. A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner, A Theoretical and Experimental Chemist's Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures, Top. Curr. Chem. (2014), 351, 149-187. DOI: 10.1007/128_2013_485168

Top35

2013

138. F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner, Understanding the evaporation of ionic liquids using the example of 1-ethyl-3-methylimidazolium ethylsulfate, Phys. Chem. Chem. Phys., (2013), 15, 18424-18436. DOI:10.1039/c3cp52966e169
137. S. D. Hojniak, A. L. Khan, O. Hollóczki, B. Kirchner, I. F. J. Vankelecom, W. Dehaen, K. Binnemans, Separation of Carbon Dioxide from Nitrogen or Methane by Supported Ionic Liquid Membranes (SILMs): Influence of the Cation Charge of the Ionic Liquid, J. Phys. Chem. B, (2013), 117, 15131-15140. DOI:10.1021/jp409414t170
136. H. Weber, O. Hollóczki, A. S. Pensado, B. Kirchner, Side chain fluorination and anion effect on the structure of 1-butyl-3-methylimidazolium ionic liquids, J. Chem. Phys., (2013), 139, 084502. DOI:10.1063/1.4818540171
135. J. Lach, E. Perlt, B. Kirchner, B. Kersting, Preparation and Characterization of Dinuclear Nickel(II) Complexes Containing N3Ni(μ1,3-SO3R)2(μ-RCN4)NiN3 Cores: Crystal Structures and Magnetic Properties, Z. Anorg. Allg. Chem., (2013), 639, 524-532. DOI:10.1002/zaac.201200501172
134. O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner, Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?, J. Phys. Chem. B, (2013), 117, 5898-5907. DOI:10.1021/jp4004399173
133. M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner, Computing vibrational spectra from ab initio molecular dynamics, Phys. Chem. Chem. Phys., (2013), 15, 6608-6622. DOI:10.1039/C3CP44302G174
132. M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner, Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures - An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures - Part2, Z. Phys. Chem., (2013), 227, 177-203. DOI:10.1524/zpch.2012.0327175
131. S. Zahn, R. Frank, E. Hey-Hawkins, B. Kirchner, Corrigendum: Pnicogen Bonds: A New Molecular Linker?, Chem. Eur. J., (2013), 19, 1526. DOI:10.1002/chem.201204538176
130. M. von Domaros, D. Bratko, B. Kirchner, A. Luzar, Dynamics at a Janus Interface, J. Phys. Chem. C, (2013), 117, 4561-4567. DOI:10.1021/jp3111259177
129. O. Hollóczki, Z. Kelemen, L. Könczöl, D. Szieberth, L. Nyulászi, A. Stark, B. Kirchner, Significant cation effects in carbon dioxide - ionic liquid systems, ChemPhysChem, (2013), 14, 315-320. DOI:10.1002/cphc.201200970178

Top35

2012

128. X. Paredes, J. Fernández, A.A.H. Pádua, P. Malfreyt, F. Malberg, B. Kirchner, A.S. Pensado, Using Molecular Simulation to Understand the Structure of [C2C1im]+ Alkylsulfate Ionic Liquids: Bulk and Liquid-Vapor Interfaces, J. Phys. Chem. B, (2012), 116, 14159-14170. DOI:10.1021/jp309532t179
127. M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, B. Kirchner, A one-parameter quantum cluster equilibrium approach, J. Chem. Phys., (2012), 137, 164107. DOI:10.1063/1.4759154 180
126. M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner, On the ideality of binary mixtures of ionic liquids, Phys. Chem. Chem. Phys., (2012), 14, 13204-13215. DOI:10.1039/C2CP41926B 181
125. S. Zahn, B. Kirchner, Uncovering molecular secrets of ionic liquids, Chem. Modell., (2012), 9, 1-24. DOI:10.1039/9781849734790-00001182
124. F. Malberg, A.S. Pensado, B. Kirchner, The Bulk and the Gas Phase of Ionic Liquids: Dispersion Interaction makes the Difference., Phys. Chem. Chem. Phys., (2012), 14, 12079-12082. DOI:10.1039/C2CP41878A 183
123. L. Kaufmann, E. V. Dzyuba, F. Malberg, N. L. Löw, M. Groschke, B. Brusilowskij, J. Huuskonen, K. Rissanen, B. Kirchner, C. A. Schalley, Substituent effects on axle binding in amide pseudorotaxanes: comparison of NMR titration and ITC data with DFT calculations, Org. Biomol. Chem., (2012), 10, 5954-5964. DOI:10.1039/C2OB25196E 184
122. K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site, Short time dynamics of ionic liquids in AIMD based power spectra, J. Chem. Theory Comput., (2012), 8 (5), 1570-1579. DOI:10.1021/ct300152t 185
121. A. Kircali, R. Frank, S. Gómez-Ruiz, B. Kirchner, E. Hey-Hawkins, Synthesis and Thermolysis of the Phosphorus-Rich Manganese(I) Complex [Mn2(μ-Br){cyclo-(P4tBu3)PtBu}(CO)6]: From Complexes to Metal Phosphides, ChemPlusChem, (2012), 77 (5), 341-344. DOI:10.1002/cplu.201200013 186
120. B. Kirchner, M. Reiher, Theoretical Methods for Supramolecular Chemistry, Analytical Methods in Supramolecular Chemistry, Wiley-VCH, 743-793, ISBN: 978-3-527-32982-3
119. M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Proton transfer and polarity changes in ionic liquid-water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate-water mixtures. Part 1, Phys. Chem. Chem. Phys., (2012), 14, 5030-5044. DOI:10.1039/C2CP23983C
187Top 10 most-read PCCP articles in March188
118. A.S. Pensado, M. Brehm, J. Thar, A.P. Seitsonen, B. Kirchner, Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate, ChemPhysChem, (2012), 13 (7), 1845-1853. DOI:10.1002/cphc.201100917 189
117. 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 190
116. B. Kirchner, Ph. J. di Dio, and J. Hutter, Real-World Predictions from Ab Initio Molecular Dynamics Simulations, Top. Curr. Chem., (2012), 307, 109-154. DOI:10.1007/128_2011_195 191
115. M. Salanne, L. J. A. Siqueira, A. P. Seitsonen, P. A. Madden, B. Kirchner, From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems, Faraday Discussions, (2012), 154, 171-188. DOI:10.1039/C1FD00053E 192

Top35

2011

114. J. Kiefer, K. Noack, B. Kirchner, Hydrogen Bonding in Mixtures of Dimethyl Sulfoxide and Cosolvents, Current Physical Chemistry, (2011), 1, 340-351. DOI:10.2174/1877947611101040340 193
113. M. Kohagen, M. Brehm, Y. Lingscheid, R. W. Giernoth, J. R. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner, How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-N-Butyl-3-Methylimidazolium Bromide., J. Phys. Chem. B, (2011), 115 (51), 15280-15288. DOI:10.1021/jp206974h 194
112. M. Brüssel, E. Perlt, S. B. C. Lehmann, M. von Domaros, B. Kirchner, Binary systems from quantum cluster equilibrium theory, J. Chem. Phys., (2011), 135 (19), 194113. DOI:10.1063/1.3662071 195
111. K. Voss, M. Becker, A. Villinger, V. N. Emelyanenko, R. Hellmann, B. Kirchner, F. Uhlig, S. P. Verevkin and A. Schulz, Ionic Liquids Containing the Triply Negatively Charged Tricyanomelaminate Anion and a B(C6F5)3 Adduct Anion, Chem. Eur. J., (2011), 17, 13526-13537. DOI:10.1002/chem.201101946 196
110. E. Perlt, J. Friedrich, M. von Domaros, and B. Kirchner, Importance of Structural Motifs in Liquid Hydrogen Fluoride, ChemPhysChem, (2011), 12 (17), 3474-3482. DOI:10.1002/cphc.201100592 197
109. Ph. J. di Dio, M. Brehm, and B. Kirchner, Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs), J. Chem. Theory Comput., (2011), 7 (10), 3035-3040. DOI:10.1021/ct2003385 198
108. M. Brehm, B. Kirchner, TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories, J. Chem. Inf. Model., (2011), 51 (8), 2007-2023. DOI:10.1021/ci200217w 199
107. K. Wendler, S. Zahn, F. Dommert, R. Berger, C. Holm, B. Kirchner, L. Delle Site, Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond, J. Chem. Theory Comput., (2011), 7 (10), 3040-3044. DOI:10.1021/ct200375v 200
106. S. Zahn, K. Wendler, L. Delle Site, B. Kirchner, Depolarization of water in protic ionic liquids, Phys. Chem. Chem. Phys., (2011), 13, 15083-15093. DOI:10.1039/C1CP20288J 201
105. R. Wilcken, M. O. Zimmermann, A. Lange, S. Zahn, B. Kirchner, and F. M. Boeckler, Addressing Methionine in Molecular Design through Directed Sulfur-Halogen Bonds, J. Chem. Theory Comput., (2011), 7 (7), 2307-2315. DOI:10.1021/ct200245e 202
104. K. C. Lethesh, K. Van Hecke, L. Van Meervelt, P. Nockemann, B. Kirchner, S. Zahn, T. N. Parac-Vogt, W. Dehaen, and K. Binnemans, Nitrile-Functionalized Pyridinium, Pyrrolidinium, and Piperidinium Ionic Liquids, J. Phys. Chem. B, (2011), 115 (26), 8424-8438. DOI:10.1021/jp2027675 203
103. M. Brüssel, M. Brehm, T. Voigt and B. Kirchner, Ab initio molecular dynamics simulations of a binary system of ionic liquids, Phys. Chem. Chem. Phys., (2011), 13, 13617-13620. DOI:10.1039/C1CP21550G 204
102. P. Heretsch, A. Büttner, L. Tzagkaroulaki, S. Zahn, B. Kirchner and A. Giannis, Exo-Cyclopamine - a stable and potent inhibitor of hedgehog-signaling, Chem. Commun., (2011), 47, 7362-7364. DOI: 10.1039/C1CC11782C 205
101. S. Zahn, R. Frank, E. Hey-Hawkins, and B. Kirchner, Pnicogen Bonds: A New Molecular Linker?, Chem. Eur. J., (2011), 17 (22), 6034-6038. Highlighted in Chemistry World April 2011 DOI:10.1002/chem.201002146 176
100. B. Kirchner, C. Spickermann, S. B. C. Lehmann, E. Perlt, J. Langner, M. von Domaros, P. Reuther, F. Uhlig, M. Kohagen and M. Brüssel, What can clusters tell us about the bulk? PEACEMAKER: Extended quantum cluster equilibrium calculations., Comput. Phys. Commun., (2011), 182 (7), 1428-1446. DOI: 10.1016/j.cpc.2011.03.011 206
99. C. Spickermann, E. Perlt, M. von Domaros, M. Roatsch, J. Friedrich, and B. Kirchner, Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory, J. Chem. Theory Comput., (2011), 7 (4), 868-875. DOI:10.1021/ct200074c 207
98. J. Friedrich, E. Perlt, M. Roatsch, C. Spickermann, and B. Kirchner, Coupled Cluster in Condensed Phase. Part I: Static Quantum Chemical Calculations of Hydrogen Fluoride Clusters, J. Chem. Theory Comput., (2011), 7 (4), 843-851. DOI:10.1021/ct100131c 208
97. M. Brüssel, Ph. J. di Dio, K. Muñiz, and B. Kirchner, Comparison of Free Energy Surfaces Calculations from Ab Initio Molecular Dynamic Simulations at the Example of Two Transition Metal Catalyzed Reactions, Int. J. Mol. Sci., (2011), 12 (2), 1389-1409. DOI:10.3390/ijms12021389 209
96. S. Gómez-Ruiz, R. Frank, B. Gallego, S. Zahn, B. Kirchner, and E. Hey-Hawkins, Making and Breaking of P-P Bonds with Low-Valent Transition-Metal Complexes, Eur. J. Inorg. Chem., (2011), 2011, 739-747. DOI:10.1002/ejic.201001137 210
95. M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, and Barbara Kirchner, Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide, J. Phys. Chem. B, (2011), 115 (4), 693-702. DOI:10.1021/jp109612k 211
94. N. V. Hung, D. T. Tran, N. C. Toan und B. Kirchner, A thermodynamic lattice theory on melting curve and eutectic point of binary alloys. Application to fcc and bcc structure., Cent. Eur. J. Phys., (2011), 9 (1), 222-229. DOI:10.2478/s11534-010-0065-1 212

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2010

93. M. Brüssel, S. Zahn, E. Hey-Hawkins and B. Kirchner, Theoretical Investigation of Solvent Effects and Complex Systems: Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry, Adv. Inorg. Chem., (2010), 62, 111-142. DOI: 10.1016/S0898-8838(10)62003-X 213
92. K. Wendler, J. Thar, S. Zahn and B. Kirchner, Estimating the Hydrogen Bond Energy, J. Phys. Chem. A, (2010), 114, 9529-9536. DOI:10.1021/jp103470e 214
91. T. Cremer, C. Kolbeck, K. R. J. Lovelock, N. Paape, R. Wölfel, P. S. Schulz, P. Wasserscheid, H. Weber, J. Thar, B. Kirchner, F. Maier and H.-P. Steinrück, Towards a Molecular Understanding of Cation-Anion Interactions-Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X-ray Photoelectron Spectroscopy and Theoretical Calculations, Chem. Eur. J., (2010), 16, 9018-9033. DOI:10.1002/chem.201001032 215
90. S. B. C. Lehmann, M. Roatsch, M. Schöppke and B. Kirchner, On the physical origin of the cation-anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two charges., Phys. Chem. Chem. Phys., (2010), 12 (27), 7473-7486. DOI:10.1039/b921246a 216
89. S. Zahn and B. Kirchner, Ionic liquids, IAS Series, (2010), 3, 97-104. NIC Symposium 2010 ed. G. Münster, D. Wolf and M. Kremer 217
88. S. Zahn, J. Thar and B. Kirchner, Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) from ab initio molecular dynamics simulations, J. Chem. Phys., (2010), 132, 124506. DOI: 10.1063/1.3354108 218
87. Ph. J. di Dio, S. Zahn, C. B. W. Stark and B. Kirchner, Understanding Selectivities in Ligand-free Oxidative Cyclizations of 1,5- and 1,6-Dienes with RuO4 from Density Functional Theory, Z. Naturforsch., (2010), 65b, 367-375. link to the article 219
86. N. Van Hung, N. Bao Trung and B. Kirchner, Anharmonic correlated Debye model Debye-Waller factors, Physica B, (2010), 405, 2519-2525. DOI:10.1016/j.physb.2010.03.013 220
85. V. Kempter, B. Kirchner, The role of hydrogen atoms in interactions involving imidazolium-based ionic liquids, J. Mol. Struct., (2010), 972, 22-34. DOI:10.1016/j.molstruc.2010.02.003 221
84. B. Kirchner, Ionic Liquids from Theoretical Investigations, Top. Curr. Chem., (2010), 290, 213-262. 10.1007/128_2008_36 222
83. K. Zeckert, S. Zahn, and B. Kirchner, Tin-lanthanoid donor-acceptor bonds, Chem. Commun., (2010), 46, 2638-2640. DOI:10.1039/B924967B 223
82. P. Nockemann, M. Pellens, K. Van Hecke, L. Van Meervelt, J. Wouters, B. Thijs, E. Vanecht, T. N. Parac-Vogt, H. Mehdi, S. Schaltin, J. Fransaer, S. Zahn, B. Kirchner and K. Binnemans, Cobalt(II) Complexes of Nitrile-Functionalized Ionic Liquids, Chem. Eur. J., (2010), 16, 1849-1858. DOI:10.1002/chem.200901729 224
81. B. Kirchner, C. Spickermann, W. Reckien and C. A. Schalley, Uncovering Individual Hydrogen Bonds in Rotaxanes by Frequency Shifts, J. Am. Chem. Soc., (2010), 132, 484-494. DOI:10.1021/ja902628n 225

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2009

80. J. Thar, M. Brehm, A. P. Seitsonen and B. Kirchner, Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids, J. Phys. Chem. B, (2009), 113, 15129-15132. DOI:10.1021/jp908110j 226
79. W. Zhao, F. Leroy, B. Heggen, S. Zahn, B. Kirchner, S. Balasubramanian, and F. Müller-Plathe, Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate, J. Am. Chem. Soc., (2009), 131, 15825-15833. DOI:10.1021/ja906337p 227
78. S. Stadlbauer, R. Frank I. Maulana P. Lönnecke, B. Kirchner and E. Hey-Hawkins, Synthesis and Reactivity of ortho-Carbaborane-Containing Chiral Aminohalophosphines, Inorg. Chem., (2009), 48, 6072-6082. DOI:10.1021/ic900443c 228
77. W. Reckien, B. Kirchner, F. Janetzko and T. Bredow, Theoretical Investigation of Formamide Adsorption on Ag(111) Surfaces, J. Phys. Chem. C, (2009), 113, 10541-10547. DOI:10.1021/jp811146m 229
76. S. Bauer, S. Tschirschwitz, P. Lönnecke, R. Frank,B. Kirchner, M. L. Clarke, and E. Hey-Hawkins, Enantiomerically Pure Bis-Phosphonito Carbaborane(12) Compounds, Eur. J. Inorg. Chem., (2009), 19, 2776-2788. DOI:10.1002/ejic.200900304 230
75. S. B. C. Lehmann, C. Spickermann and B. Kirchner, Quantum cluster equilibrium theory applied in hydrogen bond number studies of water.
Part II: Icebergs in a two-dimensional water continuum?, J. Chem. Theory Comput., (2009), 5, 1650-1656. DOI:10.1021/ct900189v 231
74. S. B. C. Lehmann, C. Spickermann and B. Kirchner, Quantum cluster equilibrium theory applied in hydrogen bond number studies of water.
Part I: Assessment of the quantum cluster equilibrium model for liquid water, J. Chem. Theory Comput., (2009), 5, 1640-1649. DOI:10.1021/ct800310a 232
73. B. Baytekin, H. T. Baytekin, U. Hahn, W. Reckien, B. Kirchner and C. A. Schalley, Dendrimer Disassembly in the Gas Phase: A Cascade Fragmentation Reaction of Frechet Dendrimers, Chem. Eur. J., (2009), 15, 7139-7149. DOI:10.1002/chem.200900403 233
72 J.Thar, and B. Kirchner, Relativisitic all-electron molecular dynamics simulations, J. Chem. Phys., (2009), 130, 124103. DOI:10.1063/1.3086655 234
71. S. Schenk, B. Kirchner and M. Reiher, A Stable Six-Coordinate Intermediate in Ammonia - Dinitrogen Exchange at Schrock's Molybdenum Catalyst, Chem. Eur. J., (2009), 15, 5073-5082. DOI:10.1002/chem.200802438 235
70. S. Zahn, W. Reckien, B. Kirchner, H. Staats, J. Matthey, and A. Lützen, Towards Allosteric Receptors: Adjustment of the Rotation Barrier of 2,2'-Bipyridine Derivatives, Chem. Eur. J., (2009), 15, 2572-2580. DOI:10.1002/chem.200801374 236

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2008

69. S. Zahn and B. Kirchner, Validation of dispersion corrected DFT-approaches for ionic liquid systems, J. Phys. Chem. A, (2008), 112, 8430-8435. DOI:10.1021/jp805306u 237
68. S. Gómez-Ruiz, S. Zahn, B. Kirchner, W. Böhlmann and E. Hey-Hawkins, P-P Bond Cleavage of Tetraphenyltetraphosphane-1,4-diide Facilitated by Nickel(0), Chem. Eur. J., (2008), 14, 8980-8985. DOI:10.1002/chem.200801089 238
67. S. Zahn, G. Bruns, J. Thar and B. Kirchner, What keeps ionic liquids in flow?, Phys. Chem. Chem. Phys., (2008), 10, 6921-6924. DOI:10.1039/B814962N 239
66. C. Spickermann, J. Thar, S. B. C. Lehmann, S. Zahn, J. Hunger, R. Buchner, P. A. Hunt, T. Welton and B. Kirchner, Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture, J. Chem. Phys., (2008), 129, 104505. DOI:10.1063/1.2974098 240
65. C. Spickermann, S. B. C. Lehmann and B. Kirchner, Introducing phase transitions to quantum chemistry - From Trouton's rule to first principles vaporization entropies, J. Chem. Phys., (2008), 128, 244506. DOI:10.1063/1.2937894 241
64. S. Zahn, F. Uhlig, J. Thar, C. Spickermann and B. Kirchner, Intermolecular forces in an ionic liquid ([Mmim][Cl]) versus in a typical salt (NaCl), Angew. Chem. Int. Ed., (2008), 47, 3639-3641. DOI:10.1002/anie.200705526 242
S. Zahn, F. Uhlig, J. Thar, C. Spickermann and B. Kirchner, Zwischenmolekulare Kräfte einer ionischen Flüssigkeit ([Mmim][Cl]) im Vergleich mit denen eines typischen Salzes (NaCl), Angew. Chem., (2008), 129, 3695-3697. DOI:10.1002/ange.200705526 243
63. S. Schenk, B. Le Guennic, B. Kirchner and M. Reiher, First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand, Inorg. Chem., (2008), 47, 3634-3650. DOI:10.1021/ic702083p 244
62. J. Thar, S. Zahn and B. Kirchner, When Is a Molecule Properly Solvated by a Continuum Model or in a Cluster Ansatz? A First-Principles Simulation of Alanine Hydration, J. Phys. Chem. B, (2008), 112, 1456-1464. DOI:10.1021/jp077341k 245
61. C. Spickermann, T. Felder, C. A. Schalley and B. Kirchner, How Can Rotaxanes Be Modified by Varying Functional Groups at the Axle? - A Combined Theoretical and Experimental Analysis of Thermochemistry and Electronic Effects, Chem. Eur. J., (2008), 14, 1216-1227. DOI:10.1002/chem.200700479 246
60. W. Reckien, C. Spickermann, M. Eggers and B. Kirchner, Theoretical energetic and vibrational analysis of amide-templated pseudorotaxanes, Chem. Phys., (2008), 343, 186-199. DOI:10.1016/j.chemphys.2007.09.027 247

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2007

59. S. Koßmann, B. Kirchner, F. Neese, Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals, Mol. Phys., (2007), 105, 2049-2071. DOI:10.1080/00268970701604655 248
58. T.D. Pham, S. L. Tsay, K. Gentz, C. Zörlein, S. Koßmann, J. S. Tsay, B. Kirchner, K. Wandelt and P. Broekmann, Quasi-reversible chloride adsorption/desorption through a polycationic organic film on Cu(100), J. Phys. Chem. C, (2007), 111, 16428-16436. DOI:10.1021/jp073469q 249
57. B. Kirchner, A. P. Seitsonen, Ionic Liquids from Car-Parrinello Simulations. 2. Structural diffusion leading to large anions in chloraluminate ionic liquids, Inorg. Chem., (2007), 46, 2751-2754. DOI:10.1021/ic0624874 250
56. B. Kirchner, F. Wennmohs, S. Ye, F. Neese, Theoretical Bioinorganic Chemistry: Electronic Structure Makes a Difference, Curr. Op. Chem. Biol., (2007), 11, 134-141. DOI:10.1016/j.cbpa.2007.02.026 251
55. P. Nockemann, B. Thijs, K. Driesen, C. J. K. Van Hecke, L. Van Meervelt, S. Kossmann, B. Kirchner, K. Binnemans, Choline saccharinate and choline acesulfamate: ionic liquids with low toxicity, J. Phys. Chem. B, (2007), 111, 5254-5263. DOI:10.1021/jp068446a 252
54. I. Kossev, W. Reckien, B. Kirchner, T. Felder, M. Nieger, C.A. Schalley, F. Vögtle, M. Sokolowski, Highly ordered two-dimensional hydrogen bonded networks of a tetralactam macrocycle on the Au(111) surface, Adv. Func. Mat., (2007), 17, 513-519. DOI:10.1002/adfm.200600540 253
53. J. Thar, R. Hovorka and B. Kirchner, Basis set superposition error along the free-energy surface of the water dimer, J. Chem. Theor. Comp., (2007), 3, 1510-1517. DOI:10.1021/ct600259x 254
52. B. Kirchner, Theory of complicated liquids, Phys. Rep., (2007), 1-3, 1-111, invited review. DOI:10.1016/j.physrep.2006.11.005 255
51. J. Thar, W. Reckien, and B. Kirchner, Car-Parrinello Molecular dynamics simulations and biological systems, Atomistic Approaches in Modern Biology, ed. M. Reiher Topics in Current Chemistry, Springer Series, (2007), 268, 133-171. DOI:10.1007/128_2006_083 256
50. B. Kirchner, Eigen or Zundel ion: News from calculated and experimental photoelectron spectroscopy, ChemPhysChem, (2007), 8, 41-43. Invited highlight DOI:10.1002/cphc.200600476 257
49. B. Kirchner and A. P. Seitsonen, Green Chemistry from supercomputers: Car-Parrinello simulations of Emim-Chloroaluminates ionic liquids, eds. W. E. Nagel, D. Kröner, M. Resch; High Performance Computing in Science and Engineering '07, (2007), Springer, Berlin. DOI:10.1007/978-3-540-74739-0_11 258
48. P. A. Hunt, I. R. Gould and B. Kirchner, The Structure of Imidazolium-Based Ionic Liquids: Insights From Ion-Pair Interactions, Aust. J. Chem., (2007), 60, 9-14. DOI:10.1071/CH06301 259

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2006

47. W. Reckien, B. Kirchner, S. D. Peyerimhoff, Frequency analysis of amide-linked rotaxane mimetics, J. Phys. Chem. A, (2006), 110, 12963-12970. DOI:10.1021/jp065327m 260
46. T. D. Pham, K. Gentz, C. Zörlein, M. T. Hai, B. Kirchner, S. Koßmann, K. Wandelt and P. Broekmann, Surface Redox Chemistry of Adsorbed Viologens on Cu(100), New. J. Chem., (2006), 30, 1439-1451. DOI:10.1039/B609421J 261
45. B. Kirchner and M. Reiher, Theoretical Methods of Supramolecular Chemistry, Analytical Methods in Supramolecular Chemistry, (2007), Weinheim. Invited reviewDOI:10.1002/9783527610273.ch12 262
44. P. Nockemann, B. Thijs, S. Pittois, J. Thoen, C. Glorieux, C. J. K. Van Hecke, L. Van Meervelt, B. Kirchner, K. Binnemans, A task-specific ionic liquid for solubilizing metal oxides, J. Phys. Chem. B, (2006), 110, 20978-20992. DOI:10.1021/jp0642995 263
43. B. Kirchner, A. P. Seitsonen and J.Hutter, Liquid AlCl3 and derived ionic liquids from Car-Parrinello simulations. Part I, J. Phys. Chem. B, (2006), 110, 11475-11480. DOI:10.1021/jp061365u 264
42. P. A. Hunt, B. Kirchner and T. Welton, Characterizing the electronic structure of ionic liquids; An examination of the 1-Butyl-3-Methylimidazolium Chloride Pair, Chem. Eur. J., (2006), 12, 6762-6775. DOI:10.1002/chem.200600103 265
41. S. Koßmann, J. Thar, B. Kirchner, P. A. Hunt and T. Welton, Cooperativity in ionic liquids, J. Chem. Phys., (2006), 124, 174506/1-12. (Selected for the ``Virtual Journal of Biological Physics Research'', May DOI:10.1063/1.2191493 15 2006) 266
40. J. Thar and B. Kirchner, Hydrogen Bond Detection, J. Phys. Chem. A, (2006), 110, 4229-4237. (Most-Accessed Articles Jan-Mar 2006)DOI:10.1021/jp056133u 267
39. M. Iannuzzi, B. Kirchner and J. Hutter, Density Functional Embedding for Molecular Systems, Chem. Phys. Lett., (2006), 421, 16-20. DOI:10.1016/j.cplett.2005.08.155268

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2005

38. M. Reiher, B. Le Guennic, and B. Kirchner, Theoretical study of catalytic dinitrogen reduction under mild conditions, Inorg. Chem., (2005), 44, 9640-9642. DOI:10.1021/ic0517568 269
37. K. S. Jeong, S. Y. Kim, U. Shin, M. Kogej, N. T. M. Hai, P. Broekmann, N. Jeong, B. Kirchner, M. Reiher, and C. A. Schalley, Synthesis of Chiral Self-Assembling Rhombs and their Characterization in Solution, in the Gas-Phase, and at the Liquid-Solid Interface, J. Am. Chem. Soc., (2005), 127, 17672-17685. DOI:10.1021/ja053781i 270
36. B. Kirchner, Cooperative versus dispersion effects: What is more important in an associated liquid such as water?, J. Chem. Phys., (2005), 123, 204116/1-13. DOI:10.1063/1.2126977 271
35. B. Le Guennic, B. Kirchner and M. Reiher, Nitrogen Fixation under mild ambient conditions. Part I. The initial Dissociation/Association Step at Molybdenum Triamido Complexes, Chem. Eur. J., (2005), 11, 7448-7460. DOI:10.1002/chem.200500935 272
34. B. Kirchner, A. P. Seitsonen, J. Hutter and B. A. Hess, Ionic liquids from AlCl3, eds. W. E. Nagel, W. Jäger, M. Rech; High Performance Computing in Science and Engineering '05, (2005), Springer, Berlin. DOI:10.1007/3-540-29064-8_21 273
33. B. Kirchner and M. Reiher, Understanding the Template Preorganization Step of an Artificial Arginine Receptor, J. Am. Chem. Soc., (2005), 127, 8748-8756. DOI:10.1021/ja050614+ 274
32. B. Kirchner, M. Reiher, A. Hille, J. Hutter, and B. A. Hess, Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes, Chem. Eur. J., (2005), 11, 574-583. DOI:10.1002/chem.200400709 275

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2004

31. B. Kirchner and D. Sebastiani, Visualizing Degrees of Aromaticity for different Barbaralane Systems, J. Phys. Chem. A, (2004), 108, 11728-11732. DOI:10.1021/jp0467705 276
30. B. Kirchner and J. Hutter, Solvent effects on electronic properties from Wannier functions in a Dimethyl Sulfoxide/water mixture, J. Chem. Phys., (2004), 121, 5133-5142. DOI:10.1063/1.1785780 277
29. B. Kirchner, J. Hutter, I.-F. W. Kuo and C. J. Mundy, Hydrophobic Hydration from Car-Parrinello Simulations, Int. J. Mod. Phys. B, (2004), 18, 1951-1962. DOI:10.1142/S0217979204007241 278
28. M. Odelius, B. Kirchner and J. Hutter, s-Tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations, J. Phys. Chem. A, (2004), 108, 2044-2052. DOI:10.1021/jp0368381 279
27. M. Reiher, B. Kirchner, J. Hutter, D. Sellmann and B. A. Hess, A Photochemical Activation Pathway of Inert Dinitrogen by Dinuclear Transition Metal Complexes, Chem. Eur. J., (2004), 10, 4443-4453. DOI:10.1002/chem.200400081 280
26. M. G. Müller, E. H. Hardy, P. S. Vogt, C. Bratschi, B. Kirchner, H. Huber and D. J. Searles, Calculation of the Deuteron Quadrupole Relaxation Rate in a Mixture of Water and Dimethyl Sulfoxide, J. Am. Chem. Soc., (2004), 126, 4704-4710. DOI:10.1021/ja0397759 281

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2003

25. E. H. Hardy, M. G. Müller, P. S. Vogt, C. Bratschi, B. Kirchner, H. Huber and D. J. Searles, How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study, J. Chem. Phys., (2003), 119, 6184-6193. DOI:10.1063/1.1602071 282
24. M. Reiher and B. Kirchner, A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations, J. Phys. Chem. A, (2003), 107, 4141-4146. DOI:10.1021/jp027247y 283

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2002

23. B. Kirchner and J. Hutter, The structure of a DMSO/Water mixture from Car-Parrinello simulations, Chem. Phys. Lett., (2002), 364, 497-502. DOI:10.1016/S0009-2614(02)01377-5 284
22. M. Reiher and B. Kirchner, A C2v-symmetrical Barbaralane., Angew. Chem. Int. Ed., 41, 3429-3433, (2002). DOI:10.1002/1521-3773(20020916)41:18<3429::AID-ANIE3429>3.0.CO;2-Y 285
M. Reiher and B. Kirchner, A C2v-symmetrical Barbaralane., Angew. Chem., (2002), 114, 3579-3583. DOI:10.1002/1521-3757(20020916)114:18 286
21. B. Kirchner, J. Stubbs and D. Marx, Fast anomalous diffusion of small hydrophobic species in water, Phys. Rev. Lett., (2002), 89, 21590-1-21590-4. DOI:10.1103/PhysRevLett.89.215901 287
20. B. Kirchner and D. Marx, Hydrophobic solvation in liquid water via Car-Parrinello molecular dynamics, eds. E. Krause/W. Jäger Lecture Notes in Computational Science and Engineering (LNCSE), Springer Berlin,
19. B. Kirchner and M. Reiher, The secret of dimethyl sulfoxide (DMSO) water mixtures. A quantum chemical study of 1DMSO-nWater clusters, J. Am. Chem. Soc., (2002), 124, 6206-6215. DOI:10.1021/ja017703g 288
18. H. Huber, B. Kirchner and D. J. Searles, Is There an Iceberg Effect in the Water/DMSO Mixture? Some Information from Computational Chemistry, J. Mol. Liq., (2002), 98, 71-77. DOI:10.1016/S0167-7322(01)00310-5289

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2001

17. M. G. Müller, B. Kirchner, P. S. Vogt, H. Huber and D. J. Searles, Electric field gradients are highly pair-additive, Chem. Phys. Lett., (2001), 346, 160-162. DOI:10.1016/S0009-2614(01)00949-6290
16. P. S. Vogt, R. Liapine, B. Kirchner, A.J. Dyson, H. Huber, G. Marcelli and R. J. Sadus, Molecular simulation of the vapour-liquid phase coexistence of neon and argon using ab initio potentials, Phys. Chem. Chem. Phys., (2001), 3, 1297-1302. DOI:10.1016/S0009-2614(01)00949-6 291

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2000

15. B. Kirchner, D. J. Searles, A.J. Dyson, P. Vogt and H. Huber, Disproving the Iceberg Effect? A Study of the Deuteron Quadrupole Coupling Constant of Water in a Mixture with Dimethyl Sulfoxide via Computer Simulations, J. Am. Chem. Soc., (2000), 122, 5379-5383. DOI:10.1021/ja994526z 292
14. A. Halkier, B. Kirchner, H. Huber, and M. Jaszunski, Nuclear Quadrupole coupling constant of 21Ne in the neon dimer and its influence on the T1 NMR relaxation time in fluid Ne, Chem. Phys., (2000), 253, 183-191. DOI:10.1016/S0301-0104(99)00402-4 293

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1999

13. T. Pfleiderer, I. Waldner, H. Bertagnolli, K. Tölheide, B. Kirchner, H. Huber and H. E. Fischer, The structure of fluid argon from high-pressure neutron diffraction and ab initio MD-Simulation, J. Chem. Phys., (1999), 111, 2641-2646. DOI:10.1063/1.479539294
12. A. Dyson, B. Kirchner, R. Liapine, P. Vogt and H. Huber, Combining quantum chemistry with mechanistic simulations to determine liquid properties, Chimia, (1999), 53, 205-206. link to the article295
11. H. Huber, A. Dyson and B. Kirchner, Calculation of bulk properties of liquids and supercritical fluids from pure theory, Chem. Soc. Rev., (1999), 28, 121-133. DOI:10.1039/A803457E 296

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1998

10. D. L. Fiacco, B. Kirchner, W. A. Burns and K. R. Leopold, Quadrupole Coupling Constants for 33SO3: Microwave Measurements for Ar-33SO3 and ab Initio Results for the 33SO3 Monomer, J. Mol. Spectros., (1998), 191, 389-391. DOI:10.1006/jmsp.1998.7656 297
9. B. Kirchner, E. Ermakova, G. Steinebrunner, A.J. Dyson and H. Huber, Ab initio calculation of the NMR spin-lattice relaxation time and the diffusion coefficient of 21Ne in liquid and supercritical states, Mol. Phys., (1998), 94, 257-268. DOI:10.1080/002689798168123 298
8. G. Steinebrunner, A. J. Dyson, B. Kirchner and H. Huber, Ab initio calculation of transport properties of supercritical carbon dioxide, Collect. Czech. Chem. Commun., (1998), 63, 1177-1186. DOI:10.1135/cccc19981177 299
7. G. Steinebrunner, A. J. Dyson, B. Kirchner and H. Huber, Structural and thermodynamic properties of fluid carbon dioxide from a new ab initio potential energy surface, J. Chem. Phys., (1998), 109, 3153-3160. DOI:10.1063/1.476922 300
6. J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner and H. Huber, Melting curves for neon calculated from pure theory, J. Chem. Phys., (1998), 108, 4107-4111. DOI:10.1063/1.475808 301
5. B. Kirchner, E. Ermakova, J. Solca and H. Huber, Chemical accuracy obtained in an ab initio molecular dynamics simulation of a fluid by including a three-body potential, Chem. Eur. J., (1998), 4, 383-388. DOI:10.1002/(SICI)1521-3765(19980310)4 302

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1997

4. J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner and H. Huber, Melting curve for argon calculated from pure theory, Chem. Phys., (1997), 224, 253-261. DOI:10.1016/S0301-0104(97)00317-0 303
3. B. Kirchner, H. Huber, G. Steinebrunner, H. Dreizler, J.-U. Grabow and I. Merke, Ab initio Calculation of 33S Quadrupole Coupling Constants. Reanalysis of the 33S Hyperfine Structure in the Rotational Spectrum of Thiirane, Z. Naturforsch., 52 297-305, link to the article 304
2. H. Huber, B. Kirchner, J. Solca and G. Steinebrunner, An unusual basis set superposition error in the electric field gradient of the neon dimer calculated with bond functions, Chem. Phys. Lett., (1997), 266, 388-390. DOI: 10.1016/S0009-2614(97)00009-2 305

Top35

1995

1. M. Schreiber, B. Kirchner and C. Fuchs, Dynamics of electron transfer in donor-acceptor complexes., Journal of Luminescence, (1996), 66, 506-510. DOI: 10.1016/0022-2313(95)00199-9 306

 

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