J. Kussmann

发表

Advances in methods and algorithms in a modern quantum chemistry program package.

Shawn T. Brown, Andrew C. Simmonett, R. D. Adamson, 2006, Physical chemistry chemical physics : PCCP.

Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory.

J. Kussmann, C. Ochsenfeld, D. Lambrecht, 2013, The Journal of chemical physics.

Linear‐Scaling Methods in Quantum Chemistry

J. Kussmann, C. Ochsenfeld, D. Lambrecht, 2007 .

Monte Carlo simulations of single- and multistep enzyme-catalyzed reaction sequences: effects of diffusion, cell size, enzyme fluctuations, colocalization, and segregation.

James B. Anderson, J. Kussmann, L. Anderson, 2010, The Journal of chemical physics.

Linear-scaling fixed-node diffusion quantum Monte Carlo: accounting for the nodal information in a density matrix-based scheme.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2008, The Journal of chemical physics.

Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2007, The Journal of chemical physics.

Calculating free energies from the vibrational density of states function: Validation and critical assessment.

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2019, The Journal of chemical physics.

Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations.

J. Kussmann, C. Ochsenfeld, Arne Luenser, 2016, The Journal of chemical physics.

A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level.

J. Kussmann, C. Ochsenfeld, Arne Luenser, 2015, The Journal of chemical physics.

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

J. Kussmann, C. Ochsenfeld, D. Graf, 2022, Molecular Physics.

Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2020, The journal of physical chemistry letters.

Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units.

J. Kussmann, C. Ochsenfeld, H. Laqua, 2022, Journal of chemical theory and computation.

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.

J. Kussmann, C. Ochsenfeld, A. Dreuw, 2022, The Journal of chemical physics.

Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing Units.

J. Kussmann, C. Ochsenfeld, Y. Lemke, 2022, Journal of chemical theory and computation.

Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular Systems.

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2017, Journal of chemical theory and computation.

Helical packing of discotic hexaphenyl hexa-peri-hexabenzocoronenes: theory and experiment.

Jürgen Gauss, Jörg Kussmann, Christian Ochsenfeld, 2007, The journal of physical chemistry. B.

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

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations.

Jörg Kussmann, Christian Ochsenfeld, Frank-Gerrit Klärner, 2007, Journal of the American Chemical Society.

Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary Condition.

Q. Cui, J. Kussmann, C. Ochsenfeld, 2022, Journal of chemical theory and computation.

Linear‐scaling self‐consistent field methods for large molecules

Jörg Kussmann, Christian Ochsenfeld, Matthias Beer, 2013 .

Charging and Electric Field Effects on Hydrogen Molecules Physisorbed on Graphene

K. Kern, J. Kussmann, C. Ochsenfeld, 2023, The Journal of Physical Chemistry C.

Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria.

Jörg Kussmann, Christian Ochsenfeld, Bernd Doser, 2009, The Journal of chemical physics.

Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals.

J. Kussmann, C. Ochsenfeld, H. Laqua, 2018, Journal of chemical theory and computation.

Linear‐scaling Cholesky decomposition

Jörg Kussmann, Christian Ochsenfeld, Bernd Doser, 2008, J. Comput. Chem..

Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host–guest complex

J. Kussmann, C. Ochsenfeld, Jan Zienau, 2010 .

Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.

Jörg Kussmann, Christian Ochsenfeld, Matthias Beer, 2011, The Journal of chemical physics.

Ab initio NMR spectra for molecular systems with a thousand and more atoms: a linear-scaling method.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2004, Angewandte Chemie.

Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2020, Journal of chemical theory and computation.

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.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2007, The Journal of chemical physics.

Molecular recognition in molecular tweezers systems: quantum-chemical calculation of NMR chemical shifts.

J. Kussmann, C. Ochsenfeld, Jan Zienau, 2007, Physical chemistry chemical physics : PCCP.

Density matrix-based variational quantum Monte Carlo providing an asymptotically linear scaling behavior for the local energy

Jörg Kussmann, Christian Ochsenfeld, Hella Riede, 2007 .

Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures.

Jörg Kussmann, Christian Ochsenfeld, Matthias Beuerle, 2017, The Journal of chemical physics.

Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2015, Journal of chemical theory and computation.

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2013, The Journal of chemical physics.

Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2017, Journal of chemical theory and computation.

Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules.

J. Kussmann, C. Ochsenfeld, D. Sundholm, 2017, Journal of chemical theory and computation.

CHAPTER 1 Linear-Scaling Methods in Quantum Chemistry

J. Kussmann, C. Ochsenfeld, D. Lambrecht, 2006 .

Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units.

J. Kussmann, C. Ochsenfeld, H. Laqua, 2021, Journal of chemical theory and computation.

An improved molecular partitioning scheme for numerical quadratures in density functional theory.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2018, The Journal of chemical physics.

Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units.

S A Maurer, J Kussmann, C Ochsenfeld, 2014, The Journal of chemical physics.

Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2019, Journal of chemical theory and computation.

Development of Linear Scaling ab initio Methods based on Electron Density Matrices

J. Kussmann, 2006 .

A Fermi smearing variant of the Tamm-Dancoff approximation for nonadiabatic dynamics involving S1-S0 transitions: Validation and application to azobenzene.

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2020, The Journal of chemical physics.

Identifying Free Energy Hot-Spots in Molecular Transformations.

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2019, The journal of physical chemistry. A.

Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2017, Journal of chemical theory and computation.

Accelerating seminumerical Fock-exchange calculations using mixed single- and double-precision arithmethic.

J. Kussmann, C. Ochsenfeld, H. Laqua, 2021, The Journal of chemical physics.

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

J. Kussmann, C. Ochsenfeld, Johannes C. B. Dietschreit, 2024, bioRxiv.