Jörg Kußmann

Institute of Theoretical Physics — China

Physics and Astronomy · Physical Sciences

24h-index9.2kcitations60works3.42yr avg
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Research Topics

Advanced Chemical Physics Studies(30), Spectroscopy and Quantum Chemical Studies(23), Advanced NMR Techniques and Applications(18), Molecular spectroscopy and chirality(11), Photochemistry and Electron Transfer Studies(5)

Publications60 total

Nonorthogonal Configuration Interaction of Constraint-Based Orbital-Optimized Excited States: A Versatile Method for Theoretical Photochemistry
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
An embedding scheme for constraint-based orbital-optimized excitations in molecular and bulk environments
Physical Chemistry Chemical Physics·2025· 1 citedOpen Access
Highly Accurate and Robust Constraint-Based Orbital-Optimized Core Excitations
The Journal of Physical Chemistry A·2024· 4 citedOpen Access
A Constraint-Based Orbital-Optimized Excited State Method (COOX)
Journal of Chemical Theory and Computation·2024· 9 citedOpen Access
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling
Journal of Chemical Theory and Computation·2024· 7 cited
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling
2024Open Access
Simulation of the non-adiabatic dynamics of an enone-Lewis acid complex in an explicit solvent
Physical Chemistry Chemical Physics·2024· 2 citedOpen Access
Charging and Electric Field Effects on Hydrogen Molecules Physisorbed on Graphene
The Journal of Physical Chemistry C·2023· 11 citedOpen Access
Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units
Journal of Chemical Theory and Computation·2022· 20 cited
An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated Coulomb metric
The Journal of Chemical Physics·2022· 8 citedOpen Access
An assessment of orbital energy corrections for the direct random phase approximation and explicit <i>σ</i> -functionals
Molecular Physics·2022· 9 cited
Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing Units
Journal of Chemical Theory and Computation·2022· 19 cited
Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary Condition
Journal of Chemical Theory and Computation·2022· 24 citedOpen Access
An assessment of orbital energy corrections for the direct random phase approximation and explicit <i>σ</i>-functionals
Figshare·2022Open Access
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
The Journal of Chemical Physics·2021· 1.3k citedOpen Access
Accelerating seminumerical Fock-exchange calculations using mixed single- and double-precision arithmethic
The Journal of Chemical Physics·2021· 29 citedOpen Access
Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units
Journal of Chemical Theory and Computation·2021· 55 cited
A Fermi smearing variant of the Tamm–Dancoff approximation for nonadiabatic dynamics involving S1–S transitions: Validation and application to azobenzene
The Journal of Chemical Physics·2020· 3 citedOpen Access
Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics
The Journal of Physical Chemistry Letters·2020· 10 citedOpen Access
Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units
Journal of Chemical Theory and Computation·2020· 84 cited
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Frequent Co-authors

Christian Ochsenfeld(47), Henryk Laqua(8), Laurens D. M. Peters(5), Arne Luenser(4), Felix Koziol(4), Johannes C. B. Dietschreit(4), Yannick Lemke(4), Andrew T. B. Gilbert(3), Phil Klunzinger(3), Simon A. Maurer(3), Daniel S. Lambrecht(3), Matthias Beer(3), Yihan Shao(2), Zhengting Gan(2), Evgeny Epifanovsky(2), Adrian W. Lange(2), Andrew Behn(2), Jia Deng(2), Xintian Feng(2), Matthew Goldey(2)