about
CHARMM: the biomolecular simulation programDynamic behavior of rearranging carbocations - implications for terpene biosynthesisDifferential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reactionAb initio chemical kinetics for the ClOO + NO reaction: effects of temperature and pressure on product branching formation.Low temperature rate coefficients for reactions of the butadiynyl radical, C4H, with various hydrocarbons. Part I: reactions with alkanes (CH4, C2H6, C3H8, C4H10).Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water.Kinetic isotope effects in asymmetric reactionsDirect quantification of the attempt frequency determining the mechanical unfolding of ubiquitin proteinComputation of kinetic isotope effects for enzymatic reactions.Theoretical analysis of kinetic isotope effects on proton transfer reactions between substituted alpha-methoxystyrenes and substituted acetic acidsOn the formation of polyacetylenes and cyanopolyacetylenes in Titan's atmosphere and their role in astrobiology.Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: method and application to N4.Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process.A Pilot Study of Ion - Molecule Reactions at Temperatures Relevant to the Atmosphere of Titan.Atom Tunneling in Chemistry.Ring-polymer molecular dynamics: rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D)).Crossing the dividing surface of transition state theory. II. Recrossing times for the atom-diatom interaction.Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature.A crossed molecular beam study on the formation of hexenediynyl radicals (H(2)CCCCCCH; C(6)H(3) (X(2)A')) via reactions of tricarbon molecules, C(3)(X(1)Sigma(g)(+)), with allene (H(2)CCCH(2); X(1)A(1)) and methylacetylene (CH(3)CCH; X(1)A(1)).Isotopic Soret effect in ternary mixtures: Theoretical predictions and molecular simulations.Global investigation of potential energy surfaces for the pyrolysis of C(1)-C(3) hydrocarbons: toward the development of detailed kinetic models from first principles.Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale.Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance.Fast Collisional Lipid Transfer Among Polymer-Bounded NanodiscsThermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions.Assessing solvation effects on chemical reactions with globally optimized solvent clusters.Determining phenomenological rate coefficients from a time-dependent, multiple-well master equation: "species reduction" at high temperatures.A computational methodology for accurate predictions of rate constants in solution: application to the assessment of primary antioxidant activity.Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X(1)Σ+) → CO2(X̃(1)Σg(+)).Energetics and molecular dynamics of the reaction of HOCO with HO(2) radicals.Dynamics of transient species via anion photodetachment.Direct experimental probing and theoretical analysis of the reaction between the simplest Criegee intermediate CH2OO and isoprene.Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion-silane and silylene anion-silane polymerization reactions.Cattaneo-type subdiffusion-reaction equation.Ab initio kinetics and thermal decomposition mechanism of mononitrobiuret and 1,5-dinitrobiuret.An autocatalytic cycle in autoxidation of triethylborane.A theoretical study of the atmospherically important radical-radical reaction BrO + HO2; the product channel O2(a1Δg) + HOBr is formed with the highest rate.Atmospheric oxidation of halogenated aromatics: comparative analysis of reaction mechanisms and reaction kinetics.Direct measurements of DOCO isomers in the kinetics of OD + CO.Deuterium- and Tritium-Labelled Compounds: Applications in the Life Sciences.
P2860
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P2860
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
2006年论文
@zh
2006年论文
@zh-cn
name
Modeling the kinetics of bimolecular reactions.
@ast
Modeling the kinetics of bimolecular reactions.
@en
type
label
Modeling the kinetics of bimolecular reactions.
@ast
Modeling the kinetics of bimolecular reactions.
@en
prefLabel
Modeling the kinetics of bimolecular reactions.
@ast
Modeling the kinetics of bimolecular reactions.
@en
P50
P356
P1433
P1476
Modeling the kinetics of bimolecular reactions.
@en
P2093
James A Miller
P304
P356
10.1021/CR050205W
P577
2006-11-01T00:00:00Z