Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene.
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Efficient implementation of restricted active space configuration interaction with the hole and particle approximation.Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method.The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions.The extended Koopmans' theorem: vertical ionization potentials from natural orbital functional theory.
P2860
Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene.
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Strongly correlated barriers t ...... the isomerization of diazene.
@en
Strongly correlated barriers t ...... the isomerization of diazene.
@nl
type
label
Strongly correlated barriers t ...... the isomerization of diazene.
@en
Strongly correlated barriers t ...... the isomerization of diazene.
@nl
prefLabel
Strongly correlated barriers t ...... the isomerization of diazene.
@en
Strongly correlated barriers t ...... the isomerization of diazene.
@nl
P2860
P356
P1476
Strongly correlated barriers t ...... the isomerization of diazene.
@en
P2093
Christine A Schwerdtfeger
David A Mazziotti
P2860
P304
P356
10.1063/1.3675683
P407
P577
2012-01-01T00:00:00Z