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Axel D. Becke

Queen's University
Dalhousie University

85

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117887

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Theoretical Investigation of Polymorph- and Coformer-Dependent Photoluminescence in Molecular Crystals

2021 CrystEngComm
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Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

2019 Journal of Computational Chemistry
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Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

2019 ChemRxiv
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Communication: Correct charge transfer in CT complexes from the Becke’05 density functional

2018 Journal of Chemical Physics
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Communication: Becke’s virial exciton model gives accurate charge-transfer excitation energies

2018 Journal of Chemical Physics
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Singlet-triplet splittings from the virial theorem and single-particle excitation energies

2018 Journal of Chemical Physics
- Axel D. Becke
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Citations (14)
Correct charge transfer in CT complexes from the Becke’05 density functional

2018
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Communication: DFT treatment of strong correlation in 3d transition-metal diatomics

2017 Journal of Chemical Physics
- Erin R. Johnson
- Axel D. Becke
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Interrogating the Becke’05 density functional for non-locality information

2017 Journal of Chemical Physics
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Vertical excitation energies from the adiabatic connection

2016 Journal of Chemical Physics
- Axel D. Becke
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Citations (23)