PUBLICATIONS 1990-2016 Prof. Dr. Oliver Kühn Summary 153 21 3 4 2 peer review publications non-peer review publications books edited publications book reviews Complete List 2008-2016 174. G. Paramonov, O. Kühn, A. Bandrauk Shaped Post-Field Electronic Oscillations in H+ 2 Excited by Two-Cycle Laser Pulses: Three-Dimensional Non-Born-Oppenheimer Simulations Journal of Physical Chemistry A (2016), R. Kosloff Festschrift 173. S. Fischer, O. S. Bokareva, E. Barsch, S. I. Bokarev, O. Kühn, R. Ludwig Mechanistic Study of Photocatalytic Hydrogen Generation with Simple Iron Carbonyls as Water Reduction Catalysts ChemCatChem 8, 404-411 (2016) 172. M. Schröter, T. Pullerits, O. Kühn Unraveling the Quantum State Mixing of Excitonic and Vibronic Excitations in the Dynamics of Molecular Aggregates Annalen der Physik 527, 536-545 (2015) 171. S. I. Bokarev, O. S. Bokareva, O. Kühn A Theoretical Perspective on Charge Transfer in Photocatalysis. The Example of Ir-based Systems Coordination Chemistry Reviews 304-305, 133 (2015) 170. G. Grell, S. I. Bokarev, B. Winter, R. Seidel, E. F. Aziz, S. G. Aziz, O. Kühn Multi-reference approach to the calculation of photoelectron spectra including spinorbit coupling Journal of Chemical Physics 143, 074104 (2015) 169. S. Chatzipapadopoulos, T. Zentel, R. Ludwig, M. Lütgens, S. Lochbrunner, O. Kühn Vibrational Dephasing in Ionic Liquids as a Signature of Hydrogen Bonding ChemPhysChem 16, 2519 (2015) 168. S. I. Bokarev, M. Khan, M. Abdel-Latif, J. Xiao, R. H. Hilal, S. G. Aziz, E. Aziz, O. Kühn Unraveling Electronic Structure of Photocatalytic Manganese Complexes by L-edge X-ray Spectroscopy Journal of Physical Chemistry C 119, 19192 (2015) 167. A. El-Amri, S. A. Elroby, O. Kühn, R. H. Hilal Towards understanding tautomeric switching in 4-hydroxynaphthaldehyde and its dimers: Characterization of electronic absorption spectra Journal of Theoretical and Computational Chemistry 14, 1550016 (2015) 166. F. Gottwald, S. D. Ivanov, O. Kühn Applicability of the Caldeira-Leggett Model to Vibrational Spectroscopy in Solution Journal of Physical Chemistry Letters 6, 2722-2727 (2015) 165. F. Gottwald, S. Karsten, S. D. Ivanov, O. Kühn Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations Journal of Chemical Physics 142, 244110 (2015) 164. O. S. Bokareva, O. Kühn Quantum Chemical Study of the Electronic Properties of an Iridium-Based Photosensitizer Bound to Medium-Sized Silver Clusters Chemical Physics 457, 1–6 (2015) 163. A. El-Amri, S. A. Elroby, O. Kühn, R. H. Hilal Towards understanding tautomeric switching in 4-hydroxynaphthaldehyde and its dimers: A DFT and quantum topology study Journal of Theoretical and Computational Chemistry 14, 1550016 (2015) 162. J. Schulze, O. Kühn Explicit Correlated Exciton-Vibrational Dynamics of the FMO Complex Journal of Physical Chemistry B 119, 6211–6216 (2015) 161. O. S. Bokareva, G. Grell, S. I. Bokarev, O. Kühn Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems Journal of Chemical Theory and Computation 11, 1700–1709 (2015) 160. M. Schröter, S. D. Ivanov, J. Schulze, S. P. Polyutov, Y. Yan, T. Pullerits, O. Kühn Exciton-Vibrational Coupling in the Dynamics and Spectroscopy of Frenkel Excitons in Molecular Aggregates Physics Reports 567, 1-78 (2015) 159. J. Kruse, M. Abraham, W. Amelung, C. Baum, R. Bol, O. Kühn, H. Lewandowski, J. Niederberger, Y. Oelmann, C. Rüger, J. Santner, M. Siebers, N. Siebers, M. Spohn, J. Vestergren, A. Vogts, P. Leinweber Innovative Methods in Soil Phosphorus Research: A Review Journal of Plant Nutrition and Soil Science 178, 43-88 (2015) 158. S. Wolter, F. Fennel, M. Schröter, J. Schulze, F. Würthner, O. Kühn, S. Lochbrunner S2 to S1 Relaxation Dynamics in Perylene Bisimide Dye Aggregates and Monomers Ultrafast Phenomena XIX, K. Yamanouchi, S. Cundiff, R. de Vivie-Riedle, M. Kuwata-Gonokami, L. DiMauro (eds.), Springer Proceedings in Physics Volume 162, 2015, pp. 459-461 157. F. Kössl, M. Lisaj, V. Kozich, K. Heyne, O. Kühn Monitoring the alcoholysis of isocyanates with infrared spectroscopy Chemical Physics Letters 621, 41 (2015) 156. A. A. Ahmed, S. Thiele-Bruhn, S. G. Aziz, R. H. Hilal, S. A. Elroby, A. O. AlYoubi, P. Leinweber, O. Kühn Interaction of Polar and Nonpolar Organic Pollutants with Soil Organic Matter: Sorption Experiments and Molecular Dynamics Simulation Science of the Total Environment 508, 276 (2015) 155. M. Lisaj, O. Kühn Laser-driven Localization of Collective CO Vibrations in Metal-carbonyl Complexes Journal of Chemical Physics 141, 204303 (2014) 154. S. Reimann, P. Ehlers, A. Petrosyan, S. Kohse, A. Spannenberg, A. E. Surkus, T. V. Ghochikyan, A. S. Saghyan, S. Lochbrunner, O. Kühn, R. Ludwig, P. Langer Five at One Stroke. Site-Selective Synthesis of Pentaarylpyridines via Multiple Suzuki-Miyaura Cross-Coupling Reactions Advanced Synthesis and Catalysis 356, 1987 (2014) 153. S. Kummer, W. Ruth, O. Kühn, U. Kragl Comparison of Electrochemical Oxidation of Flavonols and Calculated Proton Affinity and Electron Transfer Enthalpy in Water Electroanalysis 26, 910-918 (2014) 152. P.-A. Plötz, T. Niehaus, O. Kühn A new efficient method for calculation of Frenkel exciton parameters in molecular aggregates Journal of Chemical Physics 140, 174101 (2014) 151. A.A. Ahmed, P. Leinweber, O. Kühn A computational study of hexachlorobenzene-soil organic matter-interactions Journal of Theoretical and Computational Chemistry 13, 1450009 (2014) 150. J. Schulze, M. Torbjörnsson, O. Kühn, T. Pullerits Exciton coupling induces vibronic hyperchromism in light-harvesting complexes New Journal of Physics 16, 045010 (2014) 149. O. S. Bokareva, O. Kühn DFT-D investigation of the interaction between Ir(III) based photosensitizers and small silver clusters Agn (n=2–20, 92) Chemical Physics 435, 40-48 (2014) 148. A. Neubauer, G. Grell, A. Friedrich, S. I. Bokarev, P. Schwarzbach, F. Gärtner, A.-E. Surkus, H. Junge, M. Beller, O. Kühn, S. Lochbrunner Electron-and Energy-Transfer Processes in a Photocatalytic System Based on an Ir(III)-Photosensitizer and an Iron Catalyst Journal of Physical Chemistry Letters 5, 1355-1360 (2014) 147. S. I. Bokarev, D. Hollmann, A. Pazidis, A. Neubauer, J. Radnik, O. Kühn, S. Lochbrunner, H. Junge, M. Beller, A. Brückner Spin density distribution after electron transfer from triethylamine to an [Ir(ppy)2 (bpy)+ photosensitizer during photocatalytic water reduction Physical Chemistry Chemical Physics 16, 4789-4796 (2014) 146. N. Engel, S. I. Bokarev, E. Suljoti, R. Garcia-Diez, K. M. Lange, K. Atak, R. Golnak, A. Kothe, M. Dantz, O. Kühn, E. F. Aziz Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study Journal of Physical Chemistry B 118, 1555-1563 (2014) 145. A.A. Ahmed, O. Kühn, S.G. Aziz, R.H. Hilal, P. Leinweber How soil organic matter composition controls hexachlorobenzene–soil-interactions: Adsorption isotherms and quantum chemical modeling Science of the Total Environment 476, 98-106 (2014) 144. F. Fennel, S. Wolter, Z. Xie, P.-A. Plötz, O. Kühn, F. Würthner, S. Lochbrunner Biphasic Self-Assembly Pathways and Size-Dependent Photophysical Properties of Perylene Bisimide Dye Aggregates Journal of the American Chemical Society 135, 18722 (2013) 143. K. Atak, S. I. Bokarev, M. Gotza, R. Golnak, K. M. Lange, N. Engel, M. Dantz, E. Suljotia, O. Kühn, E. F. Aziz The Nature of the Chemical Bond of Aqueous Fe2+ Probed by Soft X-ray Spectroscopies and ab initio Calculations Journal of Physical Chemistry B 117, 12613 (2013) 142. E. Suljoti, R. Garcia-Diez, S. I. Bokarev, K. M. Lange, R. Schoch, B. Dierker, M. Dantz, K. Yamamoto, N. Engel, K. Atak, O. Kühn, M. Bauer, J.-E. Rubensson, E. F. Aziz Direct Observation of Molecular Orbital Mixing in a Solvated Organometallic Complex Angewandte Chemie International Edition 52, 9841 (2013) 141. S. I. Bokarev, M. Dantz, E. Suljoti, O. Kühn, E. F. Aziz State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft X-ray Absorption Spectroscopy and Ab Initio Calculations Physical Review Letters 111, 083002 (2013) 140. M. Schröter, O. Kühn Interplay Between Non-adiabatic Dynamics and Frenkel Exciton Transfer in Molecular Aggregates: Formulation and Application to a Perylene Bismide Model Journal of Physical Chemistry A 117, 7580 (2013) 139. A. Ahmed, R. Hilal, O. Kühn, M. F. Shibl Structure and Cooperativity of the Hydrogen Bonds in Sodium Dihydrogen Triacetate International Journal of Quantum Chemistry 113, 1394 (2013) 138. S. Reimann, L. R. Knöpke, A. Spannenberg, A. Brückner, O. Kühn, P. Langer, U. Bentrup Identification of Reaction Intermediates in AlCl3 Mediated Cyclocondensation Reactions by Simultaneous in situ ATR-FTIR and UV-vis Spectroscopy Tetrahedron 69, 3338 (2013) 137. Y. Yang, O. Kühn Path Integral Approach to the Calculation of Reaction Rates for a Reaction Coordinate Coupled to a Dual Harmonic Bath International Journal of Quantum Chemistry 113, 306 (2013), special issue 136. J. Novak, M. Mališ, A. Prlj, I. Ljubic, O. Kühn, N. Došlić Photoinduced Dynamics of Formic Acid Monomers and Dimers: The Role of the Double Hydrogen Bond Journal of Physical Chemistry A 116, 11467 (2012), J. Manz Festschrift 135. D. Ambrosek, A. Köhn, J. Schulze, O. Kühn Quantum Chemical Parametrization and Spectroscopic Characterization of the Frenkel Exciton Hamiltonian for a J-aggregate Forming Perylene Bisimide Dye Journal of Physical Chemistry A 116, 11451 (2012), J. Manz Festschrift 134. G. K. Paramonov, O. Kühn State-Selective Vibrational Excitation and Dissociation of H+ 2 by Strong Infrared Laser Pulses: Below-Resonant versus Resonant Laser Fields and Electron-Field Following Journal of Physical Chemistry A 116, 11388 (2012), J. Manz Festschrift 133. A. Ahmed, O. Kühn, P. Leinweber Controlled Experimental Soil Organic Matter Modification for Study of Organic Pollutant Interactions in Soil Science of the Total Environment 441, 151 (2012) 132. S. Wolter, J. Aizezers, F. Fennel, M. Seidel, F. Würthner, O. Kühn, S. Lochbrunner Size dependent exciton dynamics in one-dimensional perylene bisimide aggregates New Journal of Physics 14, 105027 (2012) 131. C. Roth, S. Chatzipapadopoulos, D. Kerlé, F. Friedriszik, M. Lütgens, S. Lochbrunner, O. Kühn, R. Ludwig Hydrogen Bonding in Ionic Liquids Probed by Linear and Nonlinear Vibrational Spectroscopy New Journal of Physics 14, 105026 (2012) 130. Y. Yan, O. Kühn Laser Control of Dissipative Two-Exciton Dynamics in MolecularAggregates New Journal of Physics 14, 105004 (2012) 129. S. I. Bokarev, O. S. Bokareva, O. Kühn Electronic excitation spectra of the photosensitizer [Ir(ppy)2 (bpy)]+ Journal of Chemical Physics 136, 214305 (2012) 128. O. S. Bokareva , S. I. Bokarev, O. Kühn Electronic excitation spectra of the [Ir(ppy)2 (bpy)]+ photosensitizer bound to small silver clusters Agn (n=1–6) Physical Chemistry Chemical Physics 14, 4977 (2012) 127. S. Polyutov, O. Kühn, T. Pullerits Exciton-vibrational coupling in molecular aggregates: Electronic versus vibronic dimer Chemical Physics 394, 21 (2012) 126. O. Kühn, S. Lochbrunner Quantum Dynamics and Spectroscopy of Excitons in Molecular Aggregates Semiconductors and Semimetals 85, 47 (2011) 125. O. Kühn, Y. Yan Simulation of Nonlinear Infrared Spectroscopy of Hydrogen-Bonded Systems Using Classical Trajectories Bunsen-Magazin 13, 198 (2011) 124. D. Ambrosek, H. Marciniak, S. Lochbrunner, J. Tatchen, X.-Q. Li, F. Würthner, O. Kühn Photophysical and Quantum Chemical Study on a J-Aggregate Forming Perylene Bisimide Monomer Physical Chemistry Chemical Physics 13, 17549 (2011) 123. N. Došlić, M. K. Abdel-Latif, O. Kühn Laser Control of Single and Double Proton Transfer Reactions Acta Chimica Slovenica 58, 411 (2011), D. Hadži Festschrift 122. M. K. Abdel-Latif, O. Kühn Carbonyl Vibrational Wave Packet Circulation in Mn2 (CO)10 Driven by Ultrashort Polarized Laser Pulses Journal of Chemical Physics 135, 084314 (2011) 121. Y. Yan, O. Kühn Unraveling the Correlated Dynamics of the Double Hydrogen Bonds of Nucleic Acid Base Pairs in Solution Journal of Physical Chemistry B 115, 5254 (2011) 120. G. K. Paramonov, A. D. Bandrauk, O. Kühn Long-range Energy Transfer and Ionization in Extended Quantum Systems Driven by Ultrashort Spatially Shaped Laser Pulses Physical Chemistry Chemical Physics 13, 8637 (2011) 119. Y. Yang, O. Kühn H/D Isotope Effects on the Geometry and Infrared Spectrum of the Protonated Ammonia Dimer Chemical Physics Letters 505, 1 (2011) 118. G. K. Paramonov, O. Kühn, A. D. Bandrauk Energy Transfer Among Distant Quantum Systems in Spatially Shaped LaserFields: Two H Atoms With the Internuclear Separation of 5.29 nm (100 a.u.) Physical Review A 83, 013418 (2011) 117. M. Abdel-Latif, O. Kühn Laser Control of Double Proton Transfer in Porphycenes. Towards an Ultrafast Switch for Photonic Molecular Wires Theoretical Chemistry Accounts 128, 307 (2011) 116. Y. Yan, O. Kühn Vibrational Dynamics of the Double Hydrogen Bonds in Nucleic Acid Base Pairs in “Excited-State Hydrogen Bonding and Hydrogen Transfer”, Ke-Li Han and Guang-Jiu Zhao (Eds.), John Wiley Sons, 2010, p. 1 115. Y. Yan, O. Kühn Geometric Correlations and Infrared Spectrum of the Adenine-Uracil Hydrogen Bonds in CDCl3 Solution Physical Chemistry Chemical Physics 12, 15695 (2010) 114. O. Kühn Moleküle in Bewegung Traditio et Innovatio, Heft 3, S. 10 (2010) 113. A. Accardi, I. Barth, O. Kühn, J. Manz From Synchronous to Sequential Double Proton Transfer: Quantum Dynamics Simulations for the Model Porphine Journal of Physical Chemistry A 114, 11252 (2010) 112. Y. Yan, M. Petković, G. M. Krishnan, O. Kühn IR Spectrum of the O-H...O Hydrogen Bond of Phthalic Acid Monomethylester in Gas Phase and in CCl4 Solution Journal of Molecular Structure 972, 68 (2010) 111. O. Kühn, J. Manz, A. Schild Quantum Effects of Translational Motions in Solid para-Hydrogen and ortho-Deuterium: Anharmonic Extension of the Einstein Model Journal of Physics: Condensed Matter 22, 135401(1-8) (2010) 110. M. Abdel-Latif, O. Kühn Infrared Laser Driven Double Proton Transfer. An Optimal Control Theory Study Chemical Physics 268, 76 (2010) 109. O. Kühn, S. Lochbrunner Ultrafast Spectroscopy in “Encyclopedia of Applied Spectroscopy”, D. L. Andrews (ed.), Wiley-VCH, Berlin, 2009, p. 769 108. O. Kühn, N. Došlić, G. M. Krishnan, H. Fidder, K. Heyne Anharmonic Vibrational Dynamics in DNA Oligomers in “Energy Transfer Dynamics Biomaterial Systems”, I. Burghardt, V. May, D. A. Micha, E. R. Bittner (eds.), Springer Series in Chemical Physics Vol. 93, Springer, Heidelberg, 2009, p. 141 107. A. Accardi, A. Borowski, O. Kühn Nonadiabatic Dynamics and Laser Control of Br2 in Solid Argon Journal of Physical Chemistry A 113, 7491 (2009) 106. O. Kühn Laser Driven Dynamics and Quantum Control of Molecular Wave Packets in “Multidimensional Quantum Dynamics: MCTDH Theory and Applications”, H.-D. Meyer, F. Gatti, G.A. Worth (eds.), Wiley-VCH, Weinheim, 2009, p. 335 105. J. M. Lopez del Amo, U. Langer, V. Torres, M. Pietrzak, G. Buntkowsky, H.-M. Vieth, M. F. Shibl, O. Kühn, M. Bröring, H.-H. Limbach Isotope and Phase Effects on the Proton Tautomerism in Polycrystalline Porphycene Revealed by NMR Journal of Physical Chemistry A 113, 2193 (2009) 104. M. Ibrahim, O. Kühn, T. Scheytt Molecular Spectroscopic Study of Water Hyacinth Dry Matter Open Chemical Physics Journal 2, 1 (2009) 103. Y. Yang, O. Kühn A Concise Method for Kinetic Energy Quantisation Molecular Physics 106, 2445 (2008) 102. Y. Yang, O. Kühn, G. Santambrogio, D. J. Goebbert, K. R. Asmis Vibrational Signatures of Hydrogen Bonding in the Protonated Ammonia Clusters NH+ 4 (NH3 )1−4 Journal of Chemical Physics 129, 224302 (2008) 101. Y. Yan, G. M. Krishnan, O. Kühn QM/MM Lineshape Simulation of the Hydrogen-bonded Uracil NH Stretching Vibration of the Adenine:Uracil Base Pair in CDCl3 Chemical Physics Letters 464, 230 (2008) 100. Y. Yang, O. Kühn A Full-dimensional Quantum Dynamical Study of the Vibrational Ground State of H3 O− 2 and its Isotopomers Zeitschrift für Physikalische Chemie 222, 1375 (2008), H.-H. Limbach Festschrift 99. K. Heyne, G. M. Krishnan, O. Kühn Revealing Anharmonic Couplings and Energy Relaxation in DNA Oligomers by Ultrafast Infrared Spectroscopy Journal of Physical Chemistry B 112, 7909 (2008) 98. A. Borowski, O. Kühn Nonadiabatic Quantum Dynamics of Br2 in Solid Ar: A Four-dimensional Study of the B to C State Predissociation Chemical Physics 347, 523 (2008), special issue 97. V. May, O. Kühn Photoinduced Removal of the Franck-Condon Blockade in Single Electron Inelastic Charge Transmission Nano Letters 8, 1095 (2008) 96. V. May, O. Kühn Optical Field Control of Charge Transmission Through a Molecular Wire: II. Photoinduced Removal of the Franck-Condon Blockade Physical Review B 77, 115440 (2008) 95. V. May, O. Kühn Optical Field Control of Charge Transmission Through a Molecular Wire: I. Generalized Master Equation Description Physical Review B 77, 115439 (2008) EXTRA Charge and Energy Transfer Dynamics in Molecular Systems 3rd Revised and Enlarged Edition V. May, O. Kühn Wiley–VCH, Weinheim, 2011 (562 pages). L. González, O. Kühn, P. Saalfrank (eds.) Jörn Manz Festschrift The Journal of Physical Chemistry A 116, No. 46 (2012)
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