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- Yihan Shao, Laszlo Fusti Molnar, +65 authors Martin Head-Gordon
- Physical chemistry chemical physics : PCCP
- 2006

Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work… (More)

- Evgeny Epifanovsky, Timothy B. Gilbert, +8 authors Siu Hung Chien
- 2014

- Dage Sundholm, Markus Rauhalahti, +4 authors Christian Ochsenfeld
- Journal of chemical theory and computation
- 2017

Nuclear magnetic shieldings have been calculated at the density functional theory (DFT) level for stacks of benzene, hexadehydro[12]annulene, dodecadehydro[18]annulene, and hexabenzocoronene. The… (More)

- James B. Anderson, Louise E. Anderson, Jörg Kussmann
- The Journal of chemical physics
- 2010

Following the discovery of slow fluctuations in the catalytic activity of an enzyme in single-molecule experiments, it has been shown that the classical Michaelis-Menten (MM) equation relating the… (More)

- Laurens D M Peters, Jörg Kussmann, Christian Ochsenfeld
- Journal of chemical theory and computation
- 2017

An efficient scheme for the calculation of Born-Oppenheimer molecular dynamics (BOMD) simulations is introduced. It combines the corrected small basis set Hartree-Fock (HF-3c) method by Sure and… (More)

- Simon A Maurer, Daniel S Lambrecht, Jörg Kussmann, Christian Ochsenfeld
- The Journal of chemical physics
- 2013

Efficient estimates for the preselection of two-electron integrals in atomic-orbital based Møller-Plesset perturbation theory (AO-MP2) theory are presented, which allow for evaluating the AO-MP2… (More)

- Simon A Maurer, Jörg Kussmann, Christian Ochsenfeld
- The Journal of chemical physics
- 2014

We present a low-prefactor, cubically scaling scaled-opposite-spin second-order Møller-Plesset perturbation theory (SOS-MP2) method which is highly suitable for massively parallel architectures like… (More)

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

We present a parallel integral algorithm for two-electron contributions occurring in Hartree-Fock and hybrid density functional theory that allows for a strong scaling parallelization on… (More)

- Jörg Kussmann, Arne Luenser, Matthias Beer, Christian Ochsenfeld
- The Journal of chemical physics
- 2015

An analytical method to calculate the molecular vibrational Hessian matrix at the self-consistent field level is presented. By analysis of the multipole expansions of the relevant derivatives of… (More)

- Jörg Kussmann, Christian Ochsenfeld
- The Journal of chemical physics
- 2013

We present a simple but accurate preselection method based on Schwarz integral estimates to determine the significant elements of the exact exchange matrix before its evaluation, thus providing an… (More)