High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.

High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.

Item
http://www.wikidata.org/entity/Q34567349
Low temperature rate coefficients for reactions of the butadiynyl radical, C4H, with various hydrocarbons. Part I: reactions with alkanes (CH4, C2H6, C3H8, C4H10).Deuterium kinetic isotope effects on the gas-phase reactions of C2H with H2(D2) and CH4(CD4).Rate constants and the H atom branching ratio of the reactions of the methylidyne CH(X2pi) radical with C2H2, C2H4, C3H4 (methylacetylene and allene), C3H6 (propene) and C4H8 (trans-butene).Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions.Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms.Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.
P2860

High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.

Item
http://www.wikidata.org/entity/Q34567349
description
2006 nî lūn-bûn
@nan
2006 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
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
name
High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.
@ast
High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.
@en
High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.
@nl
type
label
High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.
@ast
High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.
@en
High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.
@nl
prefLabel
High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.
@ast
High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.
@en
High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.
@nl
P1433
P1476
P2093
P304
P31
P356
P407
P433
P478
P577
P5875
P698
P356
P1433
P1476
High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.
@en
P2093
P304
P31
P356
P407
P433
P478
P577
P5875
P698