DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.
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Metal Ion Modeling Using Classical MechanicsSemiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Molecular Basis for Differential Anion Binding and Proton Coupling in the Cl(-)/H(+) Exchanger ClC-ec1QM/MM free energy simulations: recent progress and challengesPerspective: Quantum mechanical methods in biochemistry and biophysics.A model electronic Hamiltonian for the self-assembly of an octahedron-shaped coordination capsule.Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations.Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations.
P2860
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P2860
DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.
description
2015 nî lūn-bûn
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2015年の論文
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2015年論文
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2015年論文
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2015年論文
@zh-hk
2015年論文
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2015年論文
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2015年论文
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2015年论文
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2015年论文
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name
DFTB3 Parametrization for Copp ...... endence of Hubbard Parameters.
@en
type
label
DFTB3 Parametrization for Copp ...... endence of Hubbard Parameters.
@en
prefLabel
DFTB3 Parametrization for Copp ...... endence of Hubbard Parameters.
@en
P2093
P2860
P356
P1476
DFTB3 Parametrization for Copp ...... endence of Hubbard Parameters.
@en
P2093
Anders S Christensen
Darren Demapan
Haiyun Jin
Marcus Elstner
Michael Gaus
Puja Goyal
P2860
P304
P356
10.1021/ACS.JCTC.5B00600
P577
2015-08-24T00:00:00Z