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Becke, Axel D.
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1

A remarkably simple dispersion damping scheme and the DH24 ..:

Becke, Axel D.
The Journal of Chemical Physics.  160 (2024)  20 - p. , 2024
Link: https://doi.org/10.1063/..
 
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2

A double-hybrid density functional based on good local phys..:

Becke, Axel D. ; Santra, Golokesh ; Martin, Jan M. L.
The Journal of Chemical Physics.  158 (2023)  15 - p. , 2023
Link: https://doi.org/10.1063/..
 
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3

Density-functional theory vs density-functional fits: The b..:

Becke, Axel D.
The Journal of Chemical Physics.  157 (2022)  23 - p. , 2022
Link: https://doi.org/10.1063/..
 
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4

Density-functional theory vs density-functional fits:

Becke, Axel D.
The Journal of Chemical Physics.  156 (2022)  21 - p. , 2022
Link: https://doi.org/10.1063/..
 
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5

Theoretical investigation of polymorph- and coformer-depend..:

Feng, Xibo ; Becke, Axel D. ; Johnson, Erin R.
CrystEngComm.  23 (2021)  24 - p. 4264-4271 , 2021
Link: https://doi.org/10.1039/..
 
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6

Computational modeling of piezochromism in molecular crysta..:

Feng, Xibo ; Becke, Axel D. ; Johnson, Erin R.
The Journal of Chemical Physics.  152 (2020)  23 - p. , 2020
Link: https://doi.org/10.1063/..
 
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7

Quantum Chemical Methods for Modeling Covalent Modification..:

Awoonor‐Williams, Ernest ; Isley III, William C. ; Dale, Stephen G....
Journal of Computational Chemistry.  41 (2019)  5 - p. 427-438 , 2019
Link: https://doi.org/10.1002/..
 
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8

Dependence of the virial exciton model on basis set and exa..:

Becke, Axel D.
The Journal of Chemical Physics.  150 (2019)  24 - p. , 2019
Link: https://doi.org/10.1063/..
 
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9

Pervasive Delocalisation Error Causes Spurious Proton Trans..:

LeBlanc, Luc M. ; Dale, Stephen G. ; Taylor, Christopher R....
Angewandte Chemie International Edition.  57 (2018)  45 - p. 14906-14910 , 2018
Link: https://doi.org/10.1002/..
 
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10

Pervasive Delocalisation Error Causes Spurious Proton Trans..:

LeBlanc, Luc M. ; Dale, Stephen G. ; Taylor, Christopher R....
Angewandte Chemie.  130 (2018)  45 - p. 15122-15126 , 2018
Link: https://doi.org/10.1002/..
 
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11

Singlet-triplet splittings from the virial theorem and sing..:

Becke, Axel D.
The Journal of Chemical Physics.  148 (2018)  4 - p. , 2018
Link: https://doi.org/10.1063/..
 
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12

Communication: Optical gap in polyacetylene from a simple q..:

Becke, Axel D.
The Journal of Chemical Physics.  149 (2018)  8 - p. , 2018
Link: https://doi.org/10.1063/..
 
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13

Density-functional description of alkalides: introducing th..:

Dale, Stephen G. ; Becke, Axel D. ; Johnson, Erin R.
Physical Chemistry Chemical Physics.  20 (2018)  41 - p. 26710-26718 , 2018
Link: https://doi.org/10.1039/..
 
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14

Communication: Correct charge transfer in CT complexes from..:

Becke, Axel D. ; Dale, Stephen G. ; Johnson, Erin R.
The Journal of Chemical Physics.  148 (2018)  21 - p. , 2018
Link: https://doi.org/10.1063/..
 
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15

Communication: Becke's virial exciton model gives accurate ..:

Feng, Xibo ; Becke, Axel D. ; Johnson, Erin R.
The Journal of Chemical Physics.  149 (2018)  23 - p. , 2018
Link: https://doi.org/10.1063/..
 
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