Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: a design-carbon atom with five valence electrons.
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Projected hybrid orbitals: a general QM/MM method.Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.Road Map for the Structure-Based Design of Selective Covalent HCV NS3/4A Protease Inhibitors.Partitioning scheme for density functional calculations of extended systems.QM/MM through the 1990s: The First Twenty Years of Method Development and Applications.QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients.QM/MM-Methoden für biomolekulare Systeme
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P2860
Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: a design-carbon atom with five valence electrons.
description
article científic
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article scientifique
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articolo scientifico
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artigo científico
@pt
bilimsel makale
@tr
scientific article published on September 2007
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
Design-atom approach for the q ...... m with five valence electrons.
@en
Design-atom approach for the q ...... m with five valence electrons.
@nl
type
label
Design-atom approach for the q ...... m with five valence electrons.
@en
Design-atom approach for the q ...... m with five valence electrons.
@nl
prefLabel
Design-atom approach for the q ...... m with five valence electrons.
@en
Design-atom approach for the q ...... m with five valence electrons.
@nl
P2860
P356
P1476
Design-atom approach for the q ...... m with five valence electrons.
@en
P2093
Chuanyun Xiao
Yingkai Zhang
P2860
P304
P356
10.1063/1.2774980
P407
P577
2007-09-01T00:00:00Z