Jörg Kussmann
0000-0002-4724-8551
33 papers found
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Calculating free energies from the vibrational density of states function: Validation and critical assessment
Identifying Free Energy Hot-Spots in Molecular Transformations
An improved molecular partitioning scheme for numerical quadratures in density functional theory
Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals
Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization
Efficient and Accurate Born–Oppenheimer Molecular Dynamics for Large Molecular Systems
Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods
Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units
Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures
Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules
Computation of indirect nuclear spin–spin couplings with reduced complexity in pure and hybrid density functional approximations
A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level
Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations
Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package
Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units
Linear-scaling self-consistent field methods for large molecules
Efficient distance-including integral screening in linear-scaling Mo̸ller-Plesset perturbation theory
Pre-selective screening for matrix elements in linear-scaling exact exchange calculations
Nuclei-selected NMR shielding calculations: A sublinear-scaling quantum-chemical method
Quantum-Chemical Simulation of Solid-State NMR Spectra: The Example of a Molecular Tweezer Host-Guest Complex
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