Axel D. Becke, Ph.D.

Affiliations: 
Chemistry Dalhousie University, Halifax, Nova Scotia, Canada 
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"Axel Becke"
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Publications

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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
Becke AD. (2018) Singlet-triplet splittings from the virial theorem and single-particle excitation energies. The Journal of Chemical Physics. 148: 044112
Dale SG, Johnson ER, Becke AD. (2017) Interrogating the Becke'05 density functional for non-locality information. The Journal of Chemical Physics. 147: 154103
Johnson ER, Becke AD. (2017) Communication: DFT treatment of strong correlation in 3d transition-metal diatomics. The Journal of Chemical Physics. 146: 211105
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