2017

A. A. Ahmed, P. Leinweber, O. Kühn
Unravelling the nature of glyphosate binding to goethite surfaces by ab initio molecular dynamics simulations
submitted Sept. 2017
ChemRxiv

A. A. Ahmed, P. Gros, O. Kühn, P. Leinweber
On the Reliability of FMOC-Cl as a Sensor for Glyphosate in the Presence of Peptides
submitted Aug. 2017

T. Zentel, V. Overbeck, D. Michalik, O. Kühn, R. Ludwig
Hydrogen Bonding in Protic Ionic Liquids: Structural Correlations, Vibrational Spectroscopy, and Rotational Dynamics of Liquid Ethylammonium Nitrate
arXiv:1707.08436 [physics.chem-phys]

F. Gottwald, S. D. Ivanov
Semiclassical Propagation: Hilbert Space vs. Wigner Representation
arXiv:1704.00477 [physics.chem-phys]

T. Stensitzki, Y. Yang, V. Kozich, A. A. Ahmed, F. Kössl, O. Kühn, K. Heyne
Acceleration of a ground state reaction by selective femtosecond infrared laser pulse excitation
submitted Aug. 2017

J. Schulze, M. Shibl, M. Al-Marri, O. Kühn
The Effect of Site-Specific Spectral Densities on the High-Dimensional Exciton-Vibrational Dynamics in the FMO Complex
Chemical Physics xx, yy (2017); Hans-Dieter Meyer Festschrift
arXiv:1708.09602 [physics.chem-phys]

S. Wolter, K.M. Westphal, M. Hempel, F. Würthner, O. Kühn, S. Lochbrunner
Low temperature exciton dynamics and structural changes in perylene bisimide aggregates
Journal of Physics B: Atomic, Molecular and Optical Physics 50, 184005 (2017); special issue ''Correlations in light-matter interactions'' [LINK]

M. Shibl, J. Schulze, M. Al-Marri, O. Kühn
Multilayer-MCTDH approach to the energy transfer dynamics in the LH2 antenna complex
Journal of Physics B: Atomic, Molecular and Optical Physics 50, 184001 (2017); special issue ''Problems of light energy conversion, light harvesting'' [LINK]

T. Zentel, O. Kühn
Properties of Hydrogen Bonds in the Protic Ionic Liquid Ethylammonium Nitrate. DFT versus DFTB Molecular Dynamics
Theoretical Chemistry Accounts 136, 87 (2017) [LINK]

H. Wang, S. I. Bokarev, S. G. Aziz, O. Kühn
Density matrix based time-dependent configuration interaction approach to ultrafast spin-flip dynamics
Molecular Physics 115, 1898 (2017), A. D. Bandrauk Festschrift [LINK]

G. K. Paramonov, O. Kühn, A. D. Bandrauk
Excitation of H2+ with one-cycle laser pulses: Shaped post-laser-field electronic oscillations, generation of higher- and lower-order harmonics
Molecular Physics 115, 1846 (2017), A. D. Bandrauk Festschrift [LINK]

A. A. Raheem, M. Wilke, M. Borgwardt, N. Engel, S. I. Bokarev, G. Grell, S. G. Aziz, O. Kühn, I. Yu. Kiyan, C. Merschjann, E. F. Aziz
Ultrafast kinetics of linkage isomerism in Na2[Fe(CN)5NO] aqueous solution revealed by time-resolved photoelectron spectroscopy
Structural Dynamics 4, 044031 (2017), Ultrafast Structural Dynamics - A Tribute to Ahmed Z. Zewail [LINK]

S. Karsten, S. D. Ivanov, S. G. Aziz, S. I. Bokarev, O. Kühn
A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy
Journal of Chemical Physics 146, 224203 (2017); [LINK]

N. Engel, S. I. Bokarev, A. Moguilevski, A. A. Raheem, T. Möhle, G. Grell, K. Siefermann, B. Abel, S. G. Aziz, O. Kühn, M. Borgwardt, I. Yu. Kiyan, E. F. Aziz
Hidden Pathways and an alternative view on Light-Induced Relaxation Dynamics of Ferricyanide in Aqueous Solution by Ultrafast XUV Photoelectron Spectroscopy
PhysChemChemPhys 19, 14248 (2017) [LINK]

O. S. Bokareva, T. Möhle, A. Neubauer, S. I. Bokarev, S. Lochbrunner, O. Kühn
Chemical tuning and absorption properties of iridium photosensitizers for photocatalytic water splitting
Inorganics 5, 23 (2017), Special Issue on Photochemical Water Splitting [LINK]

P. Gros, A. A. Ahmed, O. Kühn, P. Leinweber
Glyphosate binding in soil as revealed by sorption experiments and quantum-chemical modeling
Science of the Total Environment 586, 527 (2017) [LINK]

H. Junge, N. Rockstroh, S. Fischer, A. Brückner, R. Ludwig, S. Lochbrunner, O. Kühn, M. Beller
Light to Hydrogen: Photocatalytic Hydrogen Generation from Water with Molecularly Defined Iron Complexes
Inorganics 5, 14 (2017), Special Issue on Photochemical Water Splitting [LINK]

A. Moguilevski, M. Wilke, G. Grell, S. I. Bokarev, S. G. Aziz, N. Engel, A. Raheem, O. Kühn, I. Yu. Kiyan, E. F. Aziz
Ultrafast spin crossover in [FeII(bpy)3]2+: revealing two competing mechanisms by means of XUV photoemission spectroscopy
ChemPhysChem 18, 465 (2017) [LINK]

P.-A. Plötz, J. Megow, T. Niehaus, O. Kühn
Spectral Densities for Frenkel Exciton Dynamics in Molecular Crystals: A TD-DFTB Approach
Journal of Chemical Physics 146, 084112 (2017) [LINK]

S. Karsten, S. D. Ivanov, S. G. Aziz, S. I. Bokarev, O. Kühn
Nuclear dynamical correlation effects in X-ray spectroscopy from a time-domain perspective
Journal of Physical Chemistry Letters 8, 992 (2017) [LINK]

O. S. Bokareva, M. F. Shibl, M. J. Al-Marri, T. Pullerits, O. Kühn
Optimized long-range corrected density functionals for electronic and optical properties of bare and ligated CdSe quantum dots
Journal of Chemical Theory and Computation 13, 110 (2017) [LINK]

H. Wang, S. I. Bokarev, S. G. Aziz, O. Kühn
Ultrafast spin-flip dynamics in transition metal complexes triggered by soft X-ray light
Physical Review Letters 118, 023001 (2017) [LINK]

T. Zentel, O. Kühn
A Network Approach to Unravel Correlated Ion Pair Dynamics in Protic Ionic Liquids. The Case of Triethylammonium Nitrate
Journal of Molecular Liquids 226, 56 (2017) [LINK]

S. I. Bokarev, R. Hilal, S. G. Aziz, O. Kühn
Soft X-ray spectroscopy of transition metal compounds: a theoretical perspective
EPJ Web of Conferences 132, 02004 (2017) [LINK]

2016

T. Zentel, O. Kühn
Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations
Journal of Chemical Physics 145, 234504 (2016) [LINK]

X. Liu and O. Kühn
Vibrational and Vibronic Coherences in the Dynamics of the FMO Complex
Chemical Physics 481, 272, (2016), V. Chernyak Festschrift [LINK]

F. Gottwald, M. Bonfanti, R. Martinazzo, S. D. Ivanov, O. Kühn
Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene
Journal of Chemical Physics 145, 1126101 (2016) [LINK]

P.-A. Plötz, S. P. Polyutov, S. D. Ivanov, F. Fennel, S. Wolter, T. Niehaus, Z. Xie, S. Lochbrunner, F. Würthner, O. Kühn
Biphasic Aggregation of a Perylene Bisimide Dye Identified by Exciton-Vibrational Spectra
Physical Chemistry Chemical Physics 18, 25110 (2016) [LINK]

M. Preuße, S. I. Bokarev, S. G. Aziz, O. Kühn
Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates
Structural Dynamics 3, 062601 (2016) [LINK]

H. Hartmann, I. Barke, A. Friedrich, P.-A. Plötz, O.S. Bokareva, M. Bahrami, K. Oldenburg, J.A.A.W. Elemans, R. Irsig, K.-H. Meiwes-Broer, O. Kühn S. Lochbrunner, S. Speller
Mapping Long-Lived Dark States in Copper Porphyrin Nanostructures
Journal of Physical Chemistry C 120, 16977 (2016) [LINK]

G. Paramonov, O. Kühn, A. Bandrauk
Shaped Post-Field Electronic Oscillations in H2+ Excited by Two-Cycle Laser Pulses: Three-Dimensional Non-Born-Oppenheimer Simulations
Journal of Physical Chemistry A 120, 3175 (2016), R. Kosloff Festschrift [LINK]

J. Schulze, M. Shibl, M. Al-Marri, O. Kühn
Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) Approach to the Correlated Exciton-Vibrational Dynamics in the FMO Complex
Journal of Chemical Physics 144, 185101 (2016) [LINK]

F. Gottwald, S. D. Ivanov, O. Kühn
Vibrational spectroscopy via the Caldeira-Leggett model with anharmonic system potentials
Journal of Chemical Physics 144, 164102 (2016) [LINK]

R. Golnak, S. I. Bokarev, R. Seidel, J. Xiao, G. Grell, K. Atak, I. Unger, S. Thürmer, O. Kühn, B. Winter, E. F. Aziz
Joint Analysis of Radiative and Non-Radiative Electronic Relaxation Upon X-ray Irradiation of Transition Metal Aqueous Solutions
Scientific Reports 6, 24659 (2016) [LINK]

A. A. Ahmed, S. Thiele-Bruhn, P. Leinweber, O. Kühn
Towards a Molecular Level Understanding of the Sulfanilamide-Soil Organic Matter-Interaction
Science of the Total Environment 559, 347 (2016) [LINK]

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 (2016) [LINK]

2015

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) [LINK]

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) [LINK]

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 (early view) [LINK]

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 (Berlin) 527, 536 (2015) [LINK]

S. D. Ivanov, I. Grant, D. Marx
Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated
Journal of Chemical Physics 143, 124304 (2015) [LINK]

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) [LINK]

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 spin-orbit coupling
Journal of Chemical Physics 143, 074104 (2015)[LINK]
Erratum: Journal of Chemical Physics 145, 089901 (2016) [LINK]

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) [LINK]

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) [LINK]

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) [LINK]

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) [LINK]

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 (2015) [LINK]

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) [LINK]

O. S. Bokareva and O. Kühn
Quantum chemical study of the electronic properties of an Iridium-based photosensitizer bound to medium-sized silver clusters
Chemical Physics 457, 1 (2015) [LINK]

J. Schulze and O. Kühn
Explicit Correlated Exciton-Vibrational Dynamics of the FMO Complex
Journal of Physical Chemistry B 119, 6211 (2015) [LINK]

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 (2015) [LINK]

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 (2015) [LINK]

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 (2015) [LINK]

F. Kössl, M. Lisaj, V. Kozich, K. Heyne, O. Kühn
Monitoring the Alcoholysis of Isocyanates With Infrared Spectroscopy
Chem. Phys. Lett. 621, 41 (2015) [LINK]

A. A. Ahmed, S. Thiele-Bruhn, S. G. Aziz, R. H. Hilal, S. A. Elroby, A. O. Al-Youbi, 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) [LINK]

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
Springer Proceedings in Physics: Ultrafast Phenomena XIX 162, 459 (2015) [LINK]

2014

M. Lisaj, O. Kühn
Laser-Driven Localization of Collective CO Vibrations in Metal-Carbonyl Complexes
Journal of Chemical Physics 141, 204303 (2014) [LINK]

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 & Catalysis 356, 1987 (2014) [LINK]

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 (2014) [LINK]

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) [LINK] (cover page)

A. Ahmed, P. Leinweber, O. Kühn
A Computational Study of  Hexachlorobenzene-Soil Organic Matter Interactions
Journal of Theoretical and Computational Chemistry 13, 1450009 (2014) [LINK]

J. Schulze, M. Torbjörnsson, O. Kühn, T. Pullerits
Exciton coupling induces vibronic hyperchromism in light-harvesting complexes
New Journal of Physics 16, 045010 (2014) [LINK]

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 Modelling
Science of the Total Environment 476-477, 98 (2014)

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
The Journal of Physical Chemistry B 118, 1555 (2014)

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 (2014)

A. Neubauer, G. Grell, A. Friedrich, S. 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 (2014)

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
PhysicalChemistryChemicalPhysics 16, 4789 (2014)