| The Molpro quantum chemistry package HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ... The Journal of chemical physics 152 (14), 2020 | 935 | 2020 |
| An extended computational study of Criegee intermediate–alcohol reactions NAI Watson, JA Black, TM Stonelake, PJ Knowles, JM Beames The Journal of Physical Chemistry A 123 (1), 218-229, 2018 | 53 | 2018 |
| Thomas F., A. Mitrushchenkov, KA Peterson, I. Polyak, G. Rauhut and M. Sibaev HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ... J. Chem. Phys 152, 144107, 2020 | 15 | 2020 |
| Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory JA Black, PJ Knowles Molecular Physics 116 (11), 1421-1427, 2018 | 15 | 2018 |
| Linear and quadratic internally contracted multireference coupled-cluster approximations JA Black, A Köhn The Journal of Chemical Physics 150 (19), 2019 | 14 | 2019 |
| Improved and simplified orthogonalisation scheme and connected triples correction within the internally contracted multireference coupled-cluster method A Köhn, JA Black, YA Aoto, M Hanauer Molecular Physics 118 (21-22), e1743889, 2020 | 12 | 2020 |
| MOLPRO, version 2022.2, a package of ab initio programs HJ Werner, PJ Knowles, P Celani, W Györffy, A Hesselmann, D Kats, ... Cardiff, UK, 2022 | 10 | 2022 |
| MOLPRO version 2022 HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ... Chem. Phys 152, 144107, 2020 | 8 | 2020 |
| Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations JA Black, PJ Knowles The Journal of Chemical Physics 148 (19), 2018 | 6 | 2018 |
| Toward an efficient implementation of internally contracted coupled-cluster methods JA Black, A Waigum, RG Adam, KR Shamasundar, A Köhn The Journal of Chemical Physics 158 (13), 2023 | 4 | 2023 |
| Performance Tests of the Second-Order Approximate Internally Contracted Multireference Coupled-Cluster Singles and Doubles Method icMRCC2 P Zielinski, JA Black, A Köhn Journal of Chemical Theory and Computation 19 (23), 8671-8688, 2023 | 2 | 2023 |
| A generalized hybrid scheme for multireference methods A Waigum, JA Black, A Köhn The Journal of Chemical Physics 155 (20), 2021 | 1 | 2021 |
| Development and applications of Quasi-Variational Coupled-Cluster theory J Black Cardiff University, 2017 | 1 | 2017 |
Peter KnowlesProfessor of Theoretical Chemistry, Cardiff Universityایمیل تأیید شده در Cardiff.ac.uk