I. Ibrahim, S. Abdel-Azeim, A. El-Nahas, O. Kühn, C.-Y. Chung, A. Elzatahry, M. Shibl
In Silico Bandgap Engineering of Cr₂C MXenes as Efficient Photocatalysts for Water-Splitting Reactions
J. Phys. Chem. C 126, 14886 (2022) [LINK]

M. Meshhal, O. Kühn
Diffusion of Water Confined between Graphene Oxide Layers: Implications for Membrane Filtration
ACS Applied Nano Materials 5, 11119 (2022) [LINK]
ChemRxiv

A. R. Ramos Ramos, O. Kühn
Manipulating the Dynamics of a Fermi Resonance with Light. A Direct Optimal Control Theory Approach
Chemical Physics 555, 111431 (2022)[LINK]
arXiv:2010.03825 [physics.chem-ph]

S. M. Shaheen, J. Wang, K. Baumann, A. A. Ahmed, l.-C. Hsu, Y.-T. Liu, S.-L. Wang, O. Kühn, P. Leinweber, J. Rinklebe
Stepwise redox changes alter the speciation and mobilization of phosphorus in hydromorphic soils
Chemosphere 288, 132652 (2022)[LINK]

V. Kochetov, S. I. Bokarev
RhoDyn: A ρ-TD-RASCI Framework to Study Ultrafast Electron Dynamics in Molecules
Journal of Chemical Theory and Computation 18, 46 (2021) [LINK]

L. F. Dettmann, A. A. Ahmed, O. Kühn
Coarse-grained molecular dynamics simulations of nanoplastics interacting with a hydrophobic environment in aqueous solution
RSC Advances 11, 27734 (2021)[LINK]
ChemRxiv

J. Seibt, O. Kühn
Strong Exciton-Vibrational Coupling in Molecular Assemblies. Dynamics using the Polaron Transformation in HEOM Space
Journal of Physical Chemistry A 125, 7052 (2021) [LINK]
arXiv:2103.13645 [physics.chem-phys]

P. Dierks, A. Kruse, O. S. Bokareva, M. J. Al-Marri, J. Kalmbach, M. Baltrun, A. Neuba, R. Schoch, S. Hohloch, K. Heinze, M. Seitz, O. Kühn, S. Lochbrunner, M. Bauer
Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(II) complexes
Chemical Communications 57, 6640 (2021) [LINK]

A. R. Ramos Ramos, O. Kühn
Direct Optimal Control Approach to Laser-Driven Quantum Particle Dynamics
Frontiers in Physics 9, 615168 (2021) [LINK]
arXiv:2010.03825 [quant.phys]

F. de Groot, H. Elnaggar, F. Frati, R. Wang, M. U. Delgado-Jaime, M. van Veenendaal, J. Fernandez-Rodriguez, M. Haverkort, R. Green, G. van der Laan, Y. Kvashnin, A. Hariki, H. Ikeno, H. Ramanantoanina, C. Daul, B. Delley, M. Odelius, M. Lundberg, O. Kühn, S. I. Bokarev, E. Shirley, J. Vinson, K. Gilmore, M. Stener, G. Fronzoni, P. Decleva, P. Kruger M. Retegan, Y. Joly, C. Vorwerk, C. Draxl, J. Rehr, A. Tanaka,
2p X-ray Absorption Spectroscopy of 3d Transition Metal Systems
Journal of Electron Spectroscopy and Related Phenomena 249, 147061 (2021) [LINK]

A. Britz, S. I. Bokarev, T. A. Assefa, E. G. Bajnoczi, Z. Nemeth, G. Vanko, N. Rockstroh, H. Junge, M. Beller, G. Doumy, A. M. March, S. H. Southworth, S. Lochbrunner, O. Kühn, C. Bressler, W. Gawelda
Site-selective and real-time observation of bimolecular electron transfer during photocatalytic water splitting
ChemPhysChem 22, 693 (2021)[LINK]
arXiv:1911.01254 [physics.chem-phys]

P. B. Ganta, M. Morshedizad, O. Kühn, P. Leinweber, A. A. Ahmed
The Binding of Phosphorus Species at Goethite: A Joint Experimental and Theoretical Study
Minerals 21, 323 (2021) [LINK]
preprints.org

E. Thyrhaug, M. Schröter, E. Bukarte, O. Kühn, R. Cogdell, J. Hauer, D. Zigmantas
Intraband dynamics and exciton trapping in the LH2 complex of Rhodopseudomonas acidophila"
Journal of Chemical Physics 154, 045102 (2021) [LINK]

P. B. Ganta, O. Kühn, A. A. Ahmed
Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite
Molecules 26, 00160 (2021) [LINK]
ChemRxiv

O. S. Bokareva, O. Baig, M. Al-Marri, O. Kühn, L. Gonzalez
The Effect of N-heterocyclic Carbene Units on the Absorption Spectra of Fe(II) Complexes: A Challenge for Theory
PhysicalChemistryChemicalPhysics 22, 27605 (2020) [LINK]
ChemRxiv

A. Ahmed, S. Gypser, D. Freese, P. Leinweber, O. Kühn
Molecular level picture of the interplay between pH and phosphate binding at the goethite–water interface
PhysicalChemistryChemicalPhysics 22, 26509 (2020) [LINK]

J. Seibt, O. Kühn
Exciton Transfer Using Rates Extracted From the "Hierarchical Equations of Motion"
Journal of Chemical Physics 153, 194112 (2020) [LINK]
arXiv:2008.12667 [physics.chem-phys]

V. Kochetov, H. Wang, S. I. Bokarev
Effect of chemical structure on the ultrafast spin dynamics in core-excited states
Journal of Chemical Physics 153, 044304 (2020) [LINK]

J. P. Zobel, O. S. Bokareva, P. Zimmer, C. Wölper, M. Bauer, L. Gonzalez
Intersystem crossing and triplet dynamics in an iron (II) N-heterocyclic carbene photosensitizer
Inorganic Chemistry 59, 14666 (2020) [LINK]

P. Dierks, A. Päpcke, O. Bokareva, B. Altenburger, T. Reuter, K. Heinze, O. Kühn, S. Lochbrunner, M. Bauer
Ground and excited state properties of iron(II) complexes linked to organic chromophores
Inorganic Chemistry 59, 14746 (2020) [LINK]

P. B. Ganta, O. Kühn, A. A. Ahmed
QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface
Frontiers in Forests and Global Change 3, 71 (2020) [LINK]
ChemRxiv

G. Grell, S. I. Bokarev
Multi-reference protocol for (auto)ionization spectra: Application to molecules
Journal of Chemical Physics 152, 074108 (2020) [LINK]

O. Kühn, S. I. Bokarev, R. Ludwig
In Rostock: 55. Symposium für Theoretische Chemie
Nachrichten aus der Chemie 68, 65 (2020) [LINK]

B. H. Allehyani, W. I. Hassan, S. G. Aziz, R. H. Hilal, O. Kühn, S. I. Bokarev
Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study
Chemical Physics 532, 110681 (2020) [LINK]
ChemRxiv

O. Kühn, T. Mancal, T. Pullerits
Viewpoint: Interpreting Fluorescence Detected 2D Electronic Spectroscopy
Journal of Physical Chemistry Letters 11, 838(2020) [LINK]
arXiv:1912.09471 [physics.chem-phys]

S. I. Bokarev, O. Kühn
Theoretical X-Ray Spectroscopy of Transition Metal Compounds
WIRES Computational Molecular Science 10, e1433 (2020)[LINK]
arXiv:1812.08822 [physics.chem-phys]

P. B. Ganta, O. Kühn, A. A. Ahmed
QM/MM simulations of organic phosphorus adsorption at the diaspore-water interface
PhysicalChemistryChemicalPhysics 21, 24316 (2019)[LINK]
Back Cover [LINK]
ChemRxiv

G. Grell, O. Kühn, S. I. Bokarev
Multi-reference quantum chemistry protocol for simulating autoionization spectra: Test of ionization continuum models for the neon atom
Physical Review A 100, 042512 (2019) [LINK]
arXiv:1905.05785 [physics.chem-phys]

K. J. Karki, J. Chen, A. Sakurai, Q. Shi, A. T. Gardiner, O. Kühn, R. J. Cogdell, T. Pullerits
Before Förster. Initial Excitation in Photosynthetic Light Harvesting
Chemical Science 10, 7923 (2019)[LINK]
arXiv:1804.04840 [physics.chem-phys]

I. F. Galvan, ... , S. I. Bokarev, ..., G. Grell et al.
OpenMolcas: From Source Code to Insights
Journal of Chemical Theory and Computation 15, 5925 (2019) [LINK]

X. Liu, L. Seiffert, T. Fennel, O. Kühn
A DFT-based Tight-Binding Approach to the Self-consistent Description of Molecule Metal-Nanoparticle Interactions
Journal of Physics B 52, 185101 (2019)[LINK]
arXiv:1901.03740 [physics.chem-phys]

X. Liu, O. Kühn
The Light-harvesting Complex 2 of Allochromatium Vinosum: B800 Absorption Band Splitting and Exciton Relaxation
Chemical Physics 527, 110476 (2019), Leonas Valkunas Festschrift [LINK]
arXiv:1905.13623 [physics.chem-phys]

K. Heyne, O. Kühn
Perspective: IR laser excitation controlled reaction acceleration in the electronic ground state
Journal of the American Chemical Sociecty 141, 11730 (2019)[LINK]

S. Wolter, F. Würther, O. Kühn, S. Lochbrunner
Switch of dimensionality of exciton diffusion in aggregates
EPJ Web of Conferences 205, 06015 (2019) [LINK]

J. Schulze, M.F. Shibl, M.J. Al-Marri, O. Kühn
High-dimensional exciton-vibrational wave-packet dynamics in the FMO complex. Influence of site-specific spectral densities
EPJ Web of Conferences 205, 10010 (2019) [LINK]

P. Gros, A. A. Ahmed, O. Kühn, P. Leinweber
Influence of Metal Ions on Glyphosate Detection by FMOC-Cl
Environmental Monitoring and Assessment 191, 244 (2019)[LINK]

F. Gottwald, S. D. Ivanov, O. Kühn
On Computing Spectral Densities from Classical, Semiclassical and Quantum Simulations
Journal of Chemical Physics 150, 084109 (2019)
arXiv:1804.09112 [physics.chem-phys]

A. A. Ahmed, S. Gypser, P. Leinweber, D. Freese, O. Kühn
Infrared Spectroscopic Characterization of Phosphate Binding at the Goethite-Water Interface
PhysicalChemistryChemicalPhysics 21, 4421 (2019) [LINK]
ChemRxiv

M. E. Salem, A. A. Ahmed, A. F. Darweesh, O. Kühn, A. H. M. Elwahy
Synthesis and DFT calculations of 2-thioxo-1,2-dihydropyridine-3-carbonitrile as versatile precursors for novel pharmacophoric hybrid molecules
Journal of Molecular Structure 1176, 19 (2019) [LINK]

O. Kühn
Frenkel Exciton Dynamics. A Theoretical Perspective
in ''Handbook of Organic Materials for Electronic and Photonic Devices, Second Edition'', O. Ostroverkhova (ed.)
Woodhead Publishing Limited, Cambridge (2019), pp. 259 [LINK]

A. Friedrich, O. Bokareva, S. Luo, H. Junge, M. Beller, O. Kühn, S. Lochbrunner
Effective quenching and excited-state relaxation of a Cu(I) photosensitizer addressed by time-resolved spectroscopy and TDDFT calculations
Chemical Physics 515, 557 (2018) [LINK]
ChemRxiv

S. Karsten, S. D. Ivanov, S. I. Bokarev, O. Kühn
Simulating vibronic spectra via Matsubara dynamics: coping with the sign problem
Journal of Chemical Physics 149, 194103 (2018) [LINK]
arXiv:1805.06195 [physics.chem-phys]

T. Möhle, O. S. Bokareva, G. Grell, O. Kühn, S. I. Bokarev
Tuned Range-separated Density Functional Theory and Dyson Orbital Formalism for Photoelectron Spectra
Journal of Chemical Theory und Computation 14, 5870 (2018) [LINK]

P.-A. Plötz, J. Megow, T. Niehaus, O. Kühn
An All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies
Journal of Chemical Theory und Computation 14, 5001 (2018) [LINK]
arXiv:1805.08748 [physics.chem-phys]

M. Schröter, T. Pullerits, O. Kühn
Using Fluorescence Detected Two-Dimensional Spectroscopy to Investigate Transient Exciton Delocalization Between Coupled Chromophores
Journal of Chemical Physics 149, 114107 (2018)
[LINK]
arXiv:1806.10941 [physics.chem-phys]

J. Norell, G. Grell, O. Kühn, M. Odelius, S. I. Bokarev
Photoelectron shake-ups as a probe of molecular symmetry: 4d XPS analysis of I3- in solution
PhysChemChemPhys 20, 19916 (2018) [LINK]

H. Wang, T. Möhle, O. Kühn, S. I. Bokarev
Ultrafast dissipative spin-state dynamics triggered by X-ray pulse trains
Physical Review A 98, 013408 (2018) [LINK]
arXiv:1806.06262 [quant-ph]

M. Schröter, M. J. P. Alcocer, R. J. Cogdell, O. Kühn, D. Zigmantas
Origin of the Two Bands in the B800 Ring and Their Involvement in the Energy Transfer Network of Allochromatium Vinosum
Journal of Physical Chemistry Letters 9, 1340 (2018) [LINK]

O. Kühn, S. I. Bokarev
Deciphering the fingerprints of chemical bonds using X-ray spectroscopy
Research Features 123, 39 (2018) [LINK]

F. Gottwald, S. D. Ivanov
Semiclassical Propagation: Hilbert Space vs. Wigner Representation
Chemical Physics 503, 77 (2018) [LINK]
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
Nature Chemistry 10, 126 (2018) [LINK]
News and Views: A. S. Case, Solution-phase reaction dynamics: Gaining control, Nature Chemistry 10, 113 (2018) [LINK]

S. Karsten, S. D. Ivanov, S. I. Bokarev, O. Kühn
Quasi-classical approaches to vibronic spectra revisited
Journal of Chemical Physics 148, 102337 (2018) [LINK]
arXiv:1711.00646 [physics.chem-phys]

A. A. Ahmed, P. Leinweber, O. Kühn
Unravelling the nature of glyphosate binding to goethite surfaces by ab initio molecular dynamics simulations
PhysicalChemistryChemicalPhysics 20, 1531 (2018) [LINK]
ChemRxiv

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
Journal of Physics B: Atomic, Molecular and Optical Physics 51, 034002 (2017); special issue ''Correlations in light-matter interactions'' [LINK]
arXiv:1707.08436 [physics.chem-phys]

A. A. Ahmed, P. Gros, O. Kühn, P. Leinweber
Molecular level investigation of the role of peptide interactions in the glyphosate analytics
Chemosphere 196, 129 (2018) [LINK]
ChemRxiv

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 497, 10 (2017) [LINK]
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]

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]

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]

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]

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]

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)