Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology
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Multiscale reactive molecular dynamicsCheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields.Hydrogen tunneling in enzymes and biomimetic models.Kinetic isotope effects and how to describe them.The dissociation and recombination rates of CH4 through the Ni(111) surface: The effect of lattice motion.Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model.Product energy deposition of CN + alkane H abstraction reactions in gas and solution phases.New QM/MM implementation of the DFTB3 method in the gromacs packageQuantum Instanton Evaluations of the Thermal Rate Constants for Complex SystemsKinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations
P2860
Q36203108-97C002D5-6DB8-437B-97C8-35C92EC2165AQ36358838-DF69FC79-97E3-49DA-868B-3C33E4D0EC24Q37695037-AB967EC1-53EC-4DA3-A8AD-284CBCE220C4Q47564567-8000EFAE-ED66-48F7-B791-193746D757D9Q47856591-626DCEF3-FB41-4670-81E1-50AFDC673C2EQ50211573-0C68F58D-DDB9-43C5-83E6-0B27E290097DQ51559363-83B54858-D9A6-49EC-867E-5EAEA91CD06BQ57588686-22EFC35D-5EDC-4B95-8243-E7D6278C5E18Q58699208-03C7DA0F-1E28-4D7C-89CB-9960EE37E7C5Q58901075-DE8F5A95-E3BB-4676-882B-BD7F5037FAE7
P2860
Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology
description
2010 nî lūn-bûn
@nan
2010 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի սեպտեմբերին 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
Proton Transfer Studied Using ...... ntum Path Integral Methodology
@ast
Proton Transfer Studied Using ...... ntum Path Integral Methodology
@en
Proton Transfer Studied Using ...... ntum Path Integral Methodology
@nl
type
label
Proton Transfer Studied Using ...... ntum Path Integral Methodology
@ast
Proton Transfer Studied Using ...... ntum Path Integral Methodology
@en
Proton Transfer Studied Using ...... ntum Path Integral Methodology
@nl
prefLabel
Proton Transfer Studied Using ...... ntum Path Integral Methodology
@ast
Proton Transfer Studied Using ...... ntum Path Integral Methodology
@en
Proton Transfer Studied Using ...... ntum Path Integral Methodology
@nl
P2093
P2860
P50
P356
P1476
Proton Transfer Studied Using ...... ntum Path Integral Methodology
@en
P2093
David A Case
Francesco Paesani
H Bernhard Schlegel
Jiří Vaníček
Kim F Wong
Takeshi Yamamoto
William H Miller
P2860
P304
P356
10.1021/CT900579K
P577
2010-09-01T00:00:00Z