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Publications Prof. Dr. Barbara Kirchner

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2017

188. 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-w
187. 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. (2017), tba. DOI: 10.1039/C7FD00166E
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
185. P. Ray, T. Vogl, A. Balducci, B. Kirchner, Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids, J. Phys. Chem. B, (2017) 5279-5292. DOI: 10.1021/acs.jpcb.7b02636
184. J. Ingenmey, M. v. Domaros, B. Kirchner, Predicting miscibility of binary liquids from small cluster QCE calculations, J. Chem. Phys. (2017) 146, 154502. DOI: 10.1063/1.4980032
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
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
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
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
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

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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
177. S. Zahn, B. Kirchner, D. Mollenhauer, Charge Spreading in Deep-Eutectic Solvents, ChemPhysChem (2016) 17, 3354-3358. DOI: 10.1002/cphc.201600348
(Inside cover of 21/2016 of ChemPhysChem )
176. H. Weber, B. Kirchner, Ionic Liquid Induced Band Shift of Titanium Dioxide, ChemSusChem (2016), 9, 2505-2514. DOI: 10.1002/cssc.201600844
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
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
(Inside cover of ChemSusChem 13/2016 )
173. B. Kirchner, B. Intemann, Catch the carbon dioxide, Nat. Chem. (2016), 8, 401-402. DOI: 10.1038/nchem.2499
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
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
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
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

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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
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
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
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
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
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
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
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
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
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
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
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
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/s10953-015-0321-5
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
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
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

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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
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
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
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
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
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
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
(Cover of issue 10, 2014)
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
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
144. J. Leys, C. S. P. Tripathi, C. Glorieux, S. Zahn, B. Kirchner, S. Longuemart, K. C. Lethesh, P. Nockemann, W. Dehaene, 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
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/C4RA02059F
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/jp406651f
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.201303329
140. E. Perlt, M. Brüssel, B. Kirchner, Floating orbital molecular dynamics simulations, Phys. Chem. Chem. Phys. (2014), 16, 6997-7005. DOI: 10.1039/C3CP54797C
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_485

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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/c3cp52966e
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/jp409414t
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:10.1063/1.4818540
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.201200501
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/jp4004399
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/C3CP44302G
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.2012.0327
131. S. Zahn, R. Frank, E. Hey-Hawkins, B. Kirchner, Pnicogen Bonds: A New Molecular Linker?, Chem. Eur. J., (2013), 19, 1526. DOI:10.1002/chem.201204538
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/jp3111259
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.201200970

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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/jp309532t
127. M. Brüssel, E. Perlt, M. v. Domaros, M. Brehm, B. Kirchner, A one-parameter quantum cluster equilibrium approach, J. Chem. Phys., (2012), 137, 164107. DOI:10.1063/1.4759154
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
125. S. Zahn, B. Kirchner, Uncovering molecular secrets of ionic liquids, Chem. Modell., (2012), 9, 1-24. DOI:10.1039/9781849734790-00001
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
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
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
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
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
Top 10 most-read PCCP articles in March
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
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
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
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

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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
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
112. M. Brüssel, E. Perlt, S. B. C. Lehmann, M. v. Domaros, B. Kirchner, Binary systems from quantum cluster equilibrium theory, J. Chem. Phys., (2011), 135 (19), 194113. DOI:10.1063/1.3662071
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
110. E. Perlt, J. Friedrich, M. v. Domaros, and B. Kirchner, Importance of Structural Motifs in Liquid Hydrogen Fluoride, ChemPhysChem, (2011), 12 (17), 3474-3482. DOI:10.1002/cphc.201100592
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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

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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
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
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
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
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
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
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
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
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
84. B. Kirchner, Ionic Liquids from Theoretical Investigations, Topics in Current Chemistry, (2010), 290, 213-262. 10.1007/128_2008_36
83. K. Zeckert, S. Zahn, and B. Kirchner, Tin-lanthanoid donor-acceptor bonds, Chem. Commun., (2010), 46, 2638-2640. DOI:10.1039/B924967B
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
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

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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
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
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
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
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
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
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
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
72 J.Thar, and B. Kirchner, Relativisitic all-electron molecular dynamics simulations, J. Chem. Phys., (2009), 130, 124103. DOI:10.1063/1.3086655
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
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

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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
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
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
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
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
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
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
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
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
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
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

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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
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
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
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
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
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
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
52. B. Kirchner, Theory of complicated liquids, Phys. Rep., (2007), 1-3, 1-111, invited review. DOI:10.1016/j.physrep.2006.11.005
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
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
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
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

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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
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
45. B. Kirchner and M. Reiher, Theoretical Methods of Supramolecular Chemistry, Analytical Methods in Supramolecular Chemistry, (2007), Weinheim. Invited reviewDOI:10.1002/9783527610273.ch12
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
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
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
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)
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
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.2005.08.155

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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
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
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
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
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
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+
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

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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
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
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
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
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
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

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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
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

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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
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
M. Reiher and B. Kirchner, A C2v-symmetrical Barbaralane., Angew. Chem., (2002), 114, 3579-3583. DOI:10.1002/1521-3757(20020916)114:18
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
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
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)00310-5

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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)00949-6
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

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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
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

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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:10.1063/1.479539
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 article
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

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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
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
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
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
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
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

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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
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
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

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1995

1. M. Schreiber, B. Kirchner and C. Fuchs, Dynamics of electron transfer in donor-acceptor complexes., Journal of Luminescence, (1995), 66, 506-510. DOI: 10.1016/0022-2313(95)00199-9
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