A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.

Item
http://www.wikidata.org/entity/Q34037893
On the Interfragment Exchange in the X-Pol Method.Dipole preserving and polarization consistent charges.Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase.Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional.Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H(•) with X = O, NH, and CH(2).Molecular dynamics simulations of the intramolecular proton transfer and carbanion stabilization in the pyridoxal 5'-phosphate dependent enzymes L-dopa decarboxylase and alanine racemase.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods.Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.
P2860

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.

Item
http://www.wikidata.org/entity/Q34037893
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2010 nî lūn-bûn
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2010 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
A Non-Orthogonal Block-Localiz ...... mical and Enzymatic Reactions.
@ast
A Non-Orthogonal Block-Localiz ...... mical and Enzymatic Reactions.
@en
A Non-Orthogonal Block-Localiz ...... mical and Enzymatic Reactions.
@nl
type
label
A Non-Orthogonal Block-Localiz ...... mical and Enzymatic Reactions.
@ast
A Non-Orthogonal Block-Localiz ...... mical and Enzymatic Reactions.
@en
A Non-Orthogonal Block-Localiz ...... mical and Enzymatic Reactions.
@nl
prefLabel
A Non-Orthogonal Block-Localiz ...... mical and Enzymatic Reactions.
@ast
A Non-Orthogonal Block-Localiz ...... mical and Enzymatic Reactions.
@en
A Non-Orthogonal Block-Localiz ...... mical and Enzymatic Reactions.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P932
P356
P1433
P1476
A Non-Orthogonal Block-Localiz ...... emical and Enzymatic Reactions
@en
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P932