Axel D. Becke, Ph.D.
Affiliations: | Chemistry | Dalhousie University, Halifax, Nova Scotia, Canada |
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Parents
Sign in to add mentor| Donald Sprung | grad student | 1981 | McMaster University (Physics Tree) |
| Russell J. Boyd | post-doc | 1981-1983 | Dalhousie University |
Children
Sign in to add trainee| Erin R. Johnson | grad student | 2004-2007 | Queens University |
| Stephen G. Dale | post-doc | 2017-2018 | Dalhousie University |
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Publications
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| Becke AD. (2022) Density-functional theory vs density-functional fits: The best of both. The Journal of Chemical Physics. 157: 234102 |
| Becke AD. (2022) Density-functional theory vs density-functional fits. The Journal of Chemical Physics. 156: 214101 |
| Feng X, Becke AD, Johnson ER. (2020) Computational modeling of piezochromism in molecular crystals. The Journal of Chemical Physics. 152: 234106 |
| Awoonor-Williams E, Isley WC, Dale SG, et al. (2019) Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols. Journal of Computational Chemistry |
| Becke AD. (2019) Dependence of the virial exciton model on basis set and exact-exchange fraction. The Journal of Chemical Physics. 150: 241101 |
| Feng X, Becke AD, Johnson ER. (2018) Communication: Becke's virial exciton model gives accurate charge-transfer excitation energies. The Journal of Chemical Physics. 149: 231101 |
| Dale SG, Becke AD, Johnson ER. (2018) Density-functional description of alkalides: introducing the alkalide state. Physical Chemistry Chemical Physics : Pccp |
| LeBlanc LM, Dale SG, Taylor CR, et al. (2018) Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals. Angewandte Chemie (International Ed. in English) |
| Becke AD. (2018) Communication: Optical gap in polyacetylene from a simple quantum chemistry exciton model. The Journal of Chemical Physics. 149: 081102 |
| Becke AD, Dale SG, Johnson ER. (2018) Communication: Correct charge transfer in CT complexes from the Becke'05 density functional. The Journal of Chemical Physics. 148: 211101 |