| Molpro 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... www.molpro.net, 2012 | 1980* | 2012 |
| Molpro: a general‐purpose quantum chemistry program package HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), 242-253, 2012 | 1802* | 2012 |
| A simple and efficient CCSD (T)-F12 approximation TB Adler, G Knizia, HJ Werner The Journal of chemical physics 127 (22), 221106, 2007 | 1144 | 2007 |
| Simplified CCSD (T)-F12 methods: Theory and benchmarks G Knizia, TB Adler, HJ Werner The Journal of chemical physics 130 (5), 054104, 2009 | 1104 | 2009 |
| Intrinsic atomic orbitals: An unbiased bridge between quantum theory and chemical concepts G Knizia Journal of chemical theory and computation 9 (11), 4834-4843, 2013 | 249 | 2013 |
| Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets JG Hill, KA Peterson, G Knizia, HJ Werner The Journal of chemical physics 131 (19), 194105, 2009 | 236 | 2009 |
| Density matrix embedding: A simple alternative to dynamical mean-field theory G Knizia, GKL Chan Physical review letters 109 (18), 186404, 2012 | 234 | 2012 |
| Explicitly correlated RMP2 for high-spin open-shell reference states G Knizia, HJ Werner The Journal of chemical physics 128 (15), 154103, 2008 | 225 | 2008 |
| Explicitly correlated multireference configuration interaction: MRCI-F12 T Shiozaki, G Knizia, HJ Werner The Journal of chemical physics 134 (3), 034113, 2011 | 185 | 2011 |
| Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory G Rauhut, G Knizia, HJ Werner The Journal of chemical physics 130 (5), 054105, 2009 | 164 | 2009 |
| Density matrix embedding: A strong-coupling quantum embedding theory G Knizia, GKL Chan Journal of chemical theory and computation 9 (3), 1428-1432, 2013 | 162 | 2013 |
| A new internally contracted multi-reference configuration interaction method KR Shamasundar, G Knizia, HJ Werner The Journal of chemical physics 135 (5), 054101, 2011 | 158 | 2011 |
| Explicitly correlated coupled cluster methods with pair-specific geminals HJ Werner, G Knizia, FR Manby Molecular Physics 109 (3), 407-417, 2011 | 141 | 2011 |
| Electron Flow in reaction mechanisms—revealed from first principles G Knizia, JEMN Klein Angewandte Chemie International Edition 54 (18), 5518-5522, 2015 | 96 | 2015 |
| Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near-inverse-linear scaling in the number of processors HJ Werner, G Knizia, C Krause, M Schwilk, M Dornbach Journal of chemical theory and computation 11 (2), 484-507, 2015 | 78 | 2015 |
| A package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... MOLPRO, version, 2006 | 70 | 2006 |
| MOLPRO, version 2015.1, a package of ab initio programs, 2015 HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... University of Cardiff Chemistry Consultants (UC3): Cardiff, 2017 | 64 | 2017 |
| Benchmark Studies for Explicitly Correlated Perturbation-and Coupled Cluster Theories HJ Werner, G Knizia, TB Adler, O Marchetti Zeitschrift fur Physikalische Chemie 224 (3), 493, 2010 | 56 | 2010 |
| Analytical energy gradients for second-order multireference perturbation theory using density fitting W Győrffy, T Shiozaki, G Knizia, HJ Werner The Journal of chemical physics 138 (10), 104104, 2013 | 54 | 2013 |
| The stabilizing effects in gold carbene complexes L Nunes dos Santos Comprido, JEMN Klein, G Knizia, J Kaestner, ... Angewandte Chemie International Edition 54 (35), 10336-10340, 2015 | 53* | 2015 |
Frederick ManbyUniversity of BristolVerified email at bristol.ac.uk
