Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities
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Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations.Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies
P2860
Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities
description
im Juli 2014 veröffentlichter wissenschaftlicher Artikel
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wetenschappelijk artikel
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наукова стаття, опублікована в липні 2014
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name
Modeling environment effects o ...... tum-chemical protein densities
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Modeling environment effects o ...... tum-chemical protein densities
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type
label
Modeling environment effects o ...... tum-chemical protein densities
@en
Modeling environment effects o ...... tum-chemical protein densities
@nl
prefLabel
Modeling environment effects o ...... tum-chemical protein densities
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Modeling environment effects o ...... tum-chemical protein densities
@nl
P1476
Modeling environment effects o ...... tum-chemical protein densities
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P2093
Albrecht Goez
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P356
10.1016/J.COMPTC.2014.02.009
P478
P577
2014-07-01T00:00:00Z