Modeling noncovalent radical-molecule interactions using conventional density-functional theory: beware erroneous charge transfer.
about
Local-hybrid functional based on the correlation length.Counterintuitive electron localisation from density-functional theory with polarisable solvent models.Extreme density-driven delocalization error for a model solvated-electron system.Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory.The ionic versus metallic nature of 2D electrides: a density-functional description.Reducing density-driven error without exact exchange.
P2860
Modeling noncovalent radical-molecule interactions using conventional density-functional theory: beware erroneous charge transfer.
description
2013 nî lūn-bûn
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Modeling noncovalent radical-m ...... are erroneous charge transfer.
@en
Modeling noncovalent radical-m ...... are erroneous charge transfer.
@nl
type
label
Modeling noncovalent radical-m ...... are erroneous charge transfer.
@en
Modeling noncovalent radical-m ...... are erroneous charge transfer.
@nl
prefLabel
Modeling noncovalent radical-m ...... are erroneous charge transfer.
@en
Modeling noncovalent radical-m ...... are erroneous charge transfer.
@nl
P2093
P356
P1476
Modeling noncovalent radical-m ...... are erroneous charge transfer.
@en
P2093
Erin R Johnson
Gino A DiLabio
Michela Salamone
P304
P356
10.1021/JP3084309
P407
P577
2013-01-25T00:00:00Z