| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3263 | 2015 |
| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 2996 | 2006 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 940 | 2021 |
| Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria B Doser, DS Lambrecht, J Kussmann, C Ochsenfeld The Journal of chemical physics 130 (6), 2009 | 179 | 2009 |
| Ab initio NMR spectra for molecular systems with a thousand and more atoms: A linear‐scaling method C Ochsenfeld, J Kussmann, F Koziol Angewandte Chemie 116 (34), 4585-4589, 2004 | 174 | 2004 |
| Pre-selective screening for matrix elements in linear-scaling exact exchange calculations J Kussmann, C Ochsenfeld The Journal of chemical physics 138 (13), 2013 | 158 | 2013 |
| Linear-scaling methods in quantum chemistry C Ochsenfeld, J Kussmann, DS Lambrecht Reviews in computational chemistry 23, 1, 2007 | 146 | 2007 |
| Preselective screening for linear-scaling exact exchange-gradient calculations for graphics processing units and general strong-scaling massively parallel calculations J Kussmann, C Ochsenfeld Journal of Chemical Theory and Computation 11 (3), 918-922, 2015 | 138 | 2015 |
| Linear‐scaling self‐consistent field methods for large molecules J Kussmann, M Beer, C Ochsenfeld Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (6), 614-636, 2013 | 126 | 2013 |
| Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory J Kussmann, C Ochsenfeld The Journal of chemical physics 127 (5), 2007 | 119 | 2007 |
| Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods J Kussmann, C Ochsenfeld Journal of chemical theory and computation 13 (7), 3153-3159, 2017 | 108 | 2017 |
| Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory SA Maurer, DS Lambrecht, J Kussmann, C Ochsenfeld The Journal of chemical physics 138 (1), 2013 | 91 | 2013 |
| Helical Packing of Discotic Hexaphenyl Hexa-peri-hexabenzocoronenes: Theory and Experiment W Pisula, Ž Tomović, MD Watson, K Müllen, J Kussmann, C Ochsenfeld, ... The Journal of Physical Chemistry B 111 (26), 7481-7487, 2007 | 85 | 2007 |
| Highly efficient, linear-scaling seminumerical exact-exchange method for graphic processing units H Laqua, TH Thompson, J Kussmann, C Ochsenfeld Journal of chemical theory and computation 16 (3), 1456-1468, 2020 | 74 | 2020 |
| 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 J Kussmann, C Ochsenfeld The Journal of chemical physics 127 (20), 2007 | 68 | 2007 |
| Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations T Schaller, UP Büchele, FG Klärner, D Bläser, R Boese, SP Brown, ... Journal of the American Chemical Society 129 (5), 1293-1303, 2007 | 67 | 2007 |
| Nuclei-selected NMR shielding calculations: A sublinear-scaling quantum-chemical method M Beer, J Kussmann, C Ochsenfeld The Journal of chemical physics 134 (7), 2011 | 54 | 2011 |
| Linear‐scaling Cholesky decomposition S Schweizer, J Kussmann, B Doser, C Ochsenfeld Journal of Computational Chemistry 29 (6), 1004-1010, 2008 | 54 | 2008 |
| Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units SA Maurer, J Kussmann, C Ochsenfeld The Journal of Chemical Physics 141 (5), 2014 | 47 | 2014 |
| Highly efficient resolution-of-identity density functional theory calculations on central and graphics processing units J Kussmann, H Laqua, C Ochsenfeld Journal of Chemical Theory and Computation 17 (3), 1512-1521, 2021 | 46 | 2021 |
