Joerg Kussmann

QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling

An assessment of orbital energy corrections for the direct random phase approximation and explicit σ-functionals

Charging and Electric Field Effects on Hydrogen Molecules Physisorbed on Graphene

Accelerating hybrid density functional theory molecular dynamics simulations by seminumerical integration, resolution-of-the-identity approximation, and graphics processing units

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 …

Efficient integral-direct methods for self-consistent reduced density matrix functional theory calculations on central and graphics processing units

Factors that determine the variation of equilibrium and kinetic properties of QM/MM enzyme simulations: QM region, conformation, and boundary condition

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package