Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.
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Complete mineralization of perfluorooctanoic acid (PFOA) by γ-irradiation in aqueous solutionConical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics methodTheoretical study of catalytic mechanism for single-site water oxidation process.Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways.Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru(2+)-Ru(3+) Self-Exchange Electron TransferNoncovalent Interaction Analysis in Fluctuating EnvironmentsQuantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.Computational electrochemistry: prediction of liquid-phase reduction potentials.Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics.Theoretical estimation of redox potential of biological quinone cofactors.Importance of polarization effect in the study of metalloproteins: application of polarized protein specific charge scheme in predicting the reduction potential of azurin.Variational fractional-spin density-functional theory for diradicals.
P2860
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P2860
Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on April 2009
@en
vedecký článok
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vetenskaplig artikel
@sv
videnskabelig artikel
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vědecký článek
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name
Calculating solution redox fre ...... nimum free energy path method.
@en
Calculating solution redox fre ...... nimum free energy path method.
@nl
type
label
Calculating solution redox fre ...... nimum free energy path method.
@en
Calculating solution redox fre ...... nimum free energy path method.
@nl
prefLabel
Calculating solution redox fre ...... nimum free energy path method.
@en
Calculating solution redox fre ...... nimum free energy path method.
@nl
P2093
P2860
P356
P1476
Calculating solution redox fre ...... nimum free energy path method.
@en
P2093
Weitao Yang
Xiancheng Zeng
Xiangqian Hu
P2860
P304
P356
10.1063/1.3120605
P407
P577
2009-04-01T00:00:00Z