116 citations · 765 across the 33 of their papers we have counts for
34 papers
On the importance of multi-configurational and exchange effects in molecular aggregates
Andy Kaiser, Francesco Aquilante, Patrick Staschick +2
We present an extension of the Frenkel exciton model to incorporate exchange interactions between monomers in molecular aggregates in conjunction with {a multi-reference electronic…
Mismatch between Raman shear modes and ferroelectric polarization in 3R-MoS
Johannes Schwandt-Krause, Jan-Niklas Heidkamp, Mohammed El Amine Miloudi +7
Sliding ferroelectricity in parallel-stacked two-dimensional van der Waals materials enables a broad range of novel device concepts, but exploiting it requires reliable, non-destru…
Chemical Control of Mechanical Anisotropy and Band Alignment in Perylene-based Two-dimensional MoS-Organic Hybrids
Mohammed El Amine Miloudi, Oliver Kühn
This study presents a comprehensive investigation of hybrid interfaces formed by monolayer MoS coupled with the organic molecules perylene (P), perylene diimide (PDI), and pery…
Manipulating the Dynamics of a Fermi Resonance with Light. A Direct Optimal Control Theory Approach
A. R. Ramos Ramos, O. Kühn
Direct optimal control theory for quantum dynamical problems presents itself as an interesting alternative to the traditional indirect optimal control. The method relies on the fir…
A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy
Sven Karsten, Sergey I. Bokarev, Saadullah G. Aziz +2
Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much l…
Excitation of H with one-cycle laser pulses: Shaped post-laser-field electronic oscillations, generation of higher- and lower-order harmonics
Guennaddi K. Paramonov, Oliver Kühn, Andre D. Bandrauk
Non Born-Oppenheimer quantum dynamics of H excited by shaped one-cycle laser pulses linearly polarized along the molecular axis have been studied by the numerical solutio…
Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations
Tobias Zentel, Oliver Kühn
The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared spectroscopy is addressed for the exemplary…
Optimized long-range corrected density functionals for electronic and optical properties of bare and ligated CdSe quantum dots
O. S. Bokareva, M. F. Shibl, M. J. Al-Marri +2
The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which i…
Ultrafast spin-flip dynamics in transition metal complexes triggered by soft X-ray light
Huihui Wang, Sergey I. Bokarev, Saadullah G. Aziz +1
Recent advances in attosecond physics provide access to the correlated motion of valence and core electrons on their intrinsic timescales. For valence excitations, processes relate…
Nuclear dynamical correlation effects in X-ray spectroscopy from a time-domain perspective
Sven Karsten, Sergei D. Ivanov, Saadullah G. Aziz +2
To date X-ray spectroscopy has become a routine tool that can reveal highly local and element-specific information on the electronic structure of atoms in complex environments. Her…
Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) Approach to the Correlated Exciton-Vibrational Dynamics in the FMO Complex
Jan Schulze, Mohamed Shibl, Mohammed Al-Marri +1
The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson (FMO) complex. This includes a…
Vibrational spectroscopy via the Caldeira-Leggett model with anharmonic system potentials
Fabian Gottwald, Sergei D. Ivanov, Oliver Kühn
The Caldeira-Leggett (CL) model, which describes a system bi-linearly coupled to a harmonic bath, has enjoyed popularity in condensed phase spectroscopy owing to its utmost simplic…
Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
Gilbert Grell, Sergey I. Bokarev, Bernd Winter +4
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of…
Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems
Olga S. Bokareva, Gilbert Grell, Sergey I. Bokarev +1
We discuss the system-specific optimization of long-range separated density functional theory (DFT) for the prediction of electronic properties relevant for a photocatalytic cycle…
Quantum chemical study of the electronic properties of an Iridium-based photosensitizer bound to medium-sized silver clusters
Olga S. Bokareva, Oliver Kühn
The equilibrium structures and electronic excitation spectra of the Ir(III) photosensitizer Ir(ppy)(bpy)] bound to medium-sized silver clusters Ag (19, 20) are inve…
Interaction of Polar and Nonpolar Organic Pollutants with Soil Organic Matter: Sorption Experiments and Molecular Dynamics Simulation
Ashour A. Ahmed, Sören Thiele-Bruhn, Saadullah G. Aziz +5
The fate of organic pollutants in the environment is influenced by several factors including the type and strength of their interactions with soil components especially SOM. Howeve…
Laser-Driven Localization of Collective CO Vibrations in Metal-Carbonyl Complexes
Mateusz Lisaj, Oliver Kühn
Using the example of a cobalt dicarbonyl complex it is shown that two perpendicularly polarized IR laser pulses can be used to trigger an excitation of the delocalized CO stretchin…
A New Efficient Method for Calculation of Frenkel Exciton Parameters in Molecular Aggregates
Per-Arno Plötz, Thomas Niehaus, Oliver Kühn
The Frenkel exciton Hamiltonian is at the heart of many simulations of excitation energy transfer in molecular aggregates. It separates the aggregate into Coulomb-coupled monomers.…
Exciton coupling induces vibronic hyperchromism in light-harvesting complexes
Jan Schulze, Magne Torbjörnsson, Oliver Kühn +1
The recently suggested possibility that weak vibronic transitions can be excitonically enhanced in light-harvesting complexes is studied in detail. A vibronic exciton dimer model w…
Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study
Nicholas Engel, Sergey I. Bokarev, Edlira Suljoti +8
Resonant inelastic X-ray scattering (RIXS) and X-ray absorption (XA) experiments at the iron L- and nitrogen K-edge are combined with high-level first principles restricted active…
How Soil Organic Matter Composition Controls Hexachlorobenzene-Soil-Interactions: Adsorption Isotherms and Quantum Chemical Modelling
Ashour Ahmed, Peter Leinweber, Oliver Kühn
Hazardous persistent organic pollutants (POPs) interact in soil with the soil organic matter (SOM) but this interaction is insufficiently understood at the molecular level. We inve…
DFT-D Investigation of the Interaction Between Ir(III) Based Photosensitizers and Small Silver Clusters Ag (=2-20, 92)
Olga S. Bokareva, Oliver Kühn
A dispersion-corrected density functional theory study of the photosensitizer [Ir(ppy)(bpy)] and its derivatives bound to silver clusters Ag (=2-20, 92) is performed…
Interplay Between Non-adiabatic Dynamics and Frenkel Exciton Transfer in Molecular Aggregates: Formulation and Application to a Perylene Bismide Model
M. Schröter, O. Kühn
The quantum dynamics of linear molecular aggregates in the presence of S0-S1 and S0-S2 transitions is investigated putting emphasis on the interplay between local non-adiabatic S2…
State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft X-ray Absorption Spectroscopy and Ab Initio Calculations
Sergey I. Bokarev, Marcus Dantz, Edlira Suljoti +2
Non-radiative decay channels in the L-edge fluorescence spectra from transition metal-aqueous solutions give rise to spectral dips in X-ray transmission spectra. Their origin is un…