Axel D. Becke | Scholar Profiles and Rankings

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Theoretical investigation of polymorph- and coformer-dependent photoluminescence in molecular crystals (journal article) Feng, Xibo \| Becke, Axel D. \| Johnson, Erin R. CrystEngComm, volume 23, issue 24, pages 4264-4271 (2021). 10.1039/D1CE00383F Cited by (5) \| Cite \| Source
Computational modeling of piezochromism in molecular crystals (journal article) Feng, Xibo \| Becke, Axel D. \| Johnson, Erin R. The Journal of Chemical Physics, volume 152, issue 23 (2020). 10.1063/5.0011515 Cited by (1) \| Cite \| Source
Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols (journal article) Awoonor‐Williams, Ernest \| Isley, William C. \| Dale, Stephen G. \| Johnson, Erin R. \| Yu, Haibo \| Becke, Axel D. \| Roux, Benoît \| Rowley, Christopher N. Journal of Computational Chemistry, volume 41, issue 5, pages 427-438 (2020). 10.1002/jcc.26064 Cited by (21) \| Cite \| Source
Dependence of the virial exciton model on basis set and exact-exchange fraction (journal article) Becke, Axel D. The Journal of Chemical Physics, volume 150, issue 24 (2019). 10.1063/1.5109675 Cite \| Source
Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals (journal article) LeBlanc, Luc M. \| Dale, Stephen G. \| Taylor, Christopher R. \| Becke, Axel D. \| Day, Graeme M. \| Johnson, Erin R. Angewandte Chemie International Edition, volume 57, issue 45, pages 14906-14910 (2018). 10.1002/anie.201809381 Cited by (34) \| Cite \| Source
Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals (journal article) LeBlanc, Luc M. \| Dale, Stephen G. \| Taylor, Christopher R. \| Becke, Axel D. \| Day, Graeme M. \| Johnson, Erin R. Angewandte Chemie, volume 130, issue 45, pages 15122-15126 (2018). 10.1002/ange.201809381 Cited by (8) \| Cite \| Source
Density-functional description of alkalides: introducing the alkalide state (journal article) Dale, Stephen G. \| Becke, Axel D. \| Johnson, Erin R. Physical Chemistry Chemical Physics, volume 20, issue 41, pages 26710-26718 (2018). 10.1039/C8CP04014A Cited by (6) \| Cite \| Source
Communication: Optical gap in polyacetylene from a simple quantum chemistry exciton model (journal article) Becke, Axel D. The Journal of Chemical Physics, volume 149, issue 8 (2018). 10.1063/1.5050615 Cited by (12) \| Cite \| Source
Communication: Correct charge transfer in CT complexes from the Becke’05 density functional (journal article) Becke, Axel D. \| Dale, Stephen G. \| Johnson, Erin R. The Journal of Chemical Physics, volume 148, issue 21 (2018). 10.1063/1.5039742 Cited by (16) \| Cite \| Source \| Open Access
Singlet-triplet splittings from the virial theorem and single-particle excitation energies (journal article) Becke, Axel D. The Journal of Chemical Physics, volume 148, issue 4 (2018). 10.1063/1.5012033 Cited by (16) \| Cite \| Source
Interrogating the Becke’05 density functional for non-locality information (journal article) Dale, Stephen G. \| Johnson, Erin R. \| Becke, Axel D. The Journal of Chemical Physics, volume 147, issue 15 (2017). 10.1063/1.5000909 Cited by (13) \| Cite \| Source
Communication: DFT treatment of strong correlation in 3d transition-metal diatomics (journal article) Johnson, Erin R. \| Becke, Axel D. The Journal of Chemical Physics, volume 146, issue 21 (2017). 10.1063/1.4985084 Cited by (40) \| Cite \| Source \| Open Access
Vertical excitation energies from the adiabatic connection (journal article) Becke, Axel D. The Journal of Chemical Physics, volume 145, issue 19 (2016). 10.1063/1.4967813 Cited by (23) \| Cite \| Source
Excited-state surfaces of ethylene from the B13 strong-correlation density functional (journal article) Becke, Axel D. Molecular Physics, volume 113, issue 13-14, pages 1884-1889 (2015). 10.1080/00268976.2015.1020899 Cited by (5) \| Cite \| Source
Perspective: Fifty years of density-functional theory in chemical physics (journal article) Becke, Axel D. The Journal of Chemical Physics, volume 140, issue 18 (2014). 10.1063/1.4869598 Cited by (858) \| Cite \| Source \| Open Access
Fractional Kohn–Sham Occupancies from a Strong-Correlation Density Functional (book chapter) In Density Functionals Becke, Axel D. Springer International Publishing (2014) 10.1007/128_2014_581 Cited by (5) \| Cite \| Source
Communication: Two-determinant mixing with a strong-correlation density functional (journal article) Becke, Axel D. The Journal of Chemical Physics, volume 139, issue 2 (2013). 10.1063/1.4812926 Cited by (22) \| Cite \| Source \| Open Access
Communication: Calibration of a strong-correlation density functional on transition-metal atoms (journal article) Becke, Axel D. The Journal of Chemical Physics, volume 138, issue 16 (2013). 10.1063/1.4802982 Cited by (27) \| Cite \| Source \| Open Access
Density functionals for static, dynamical, and strong correlation (journal article) Becke, Axel D. The Journal of Chemical Physics, volume 138, issue 7 (2013). 10.1063/1.4790598 Cited by (128) \| Cite \| Source
Assessment of the PW86+PBE+XDM density functional on van der Waals complexes at non-equilibrium geometries (journal article) Arabi, Alya A. \| Becke, Axel D. The Journal of Chemical Physics, volume 137, issue 1 (2012). 10.1063/1.4731342 Cited by (13) \| Cite \| Source