Jörg Kussmann
0000-0002-4724-8551
33 papers found
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Monte Carlo simulations of single- and multistep enzyme-catalyzed reaction sequences: Effects of diffusion, cell size, enzyme fluctuations, colocalization, and segregation
Linear-scaling atomic orbital-based second-order Mo̸ller–Plesset perturbation theory by rigorous integral screening criteria
Linear-scaling fixed-node diffusion quantum Monte Carlo: Accounting for the nodal information in a density matrix-based scheme
Linear-scaling Cholesky decomposition
Adding electron-nuclear cusps to Gaussian basis functions for molecular quantum Monte Carlo calculations
Helical Packing of Discotic Hexaphenyl Hexa- peri -hexabenzocoronenes: Theory and Experiment
Density matrix-based variational quantum Monte Carlo providing an asymptotically linear scaling behavior for the local energy
Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations
Molecular recognition in molecular tweezers systems: quantum-chemical calculation of NMR chemical shifts
Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory
A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels
Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package
Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method
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