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Items: 1 to 20 of 243

1.

Theoretical study on the reaction mechanisms of CH3O- with O2(X3Σ(g)-) and O2(a1Δ(g)).

Lin HX, Liang HL, Chen GH, Gu FL, Liu WG, Ni SF.

J Phys Chem A. 2012 Nov 29;116(47):11656-67. doi: 10.1021/jp3065618. Epub 2012 Nov 15.

PMID:
23126300
2.

Theoretical study on the reaction mechanism of NH2(-) with O2 (a1Δg).

Lin HX, Chen GH, Liu HL, Li D, Huang XC, Liu WG, Jiao YQ.

J Phys Chem A. 2011 Nov 24;115(46):13581-8. doi: 10.1021/jp206518j. Epub 2011 Oct 21.

PMID:
21981677
4.
5.

New insight into the gas-phase bimolecular self-reaction of the HOO radical.

Anglada JM, Olivella S, Solé A.

J Phys Chem A. 2007 Mar 8;111(9):1695-704. Epub 2007 Feb 10.

PMID:
17290977
6.
7.

A reinvestigation of the kinetics and the mechanism of the CH3C(O)O2 + HO2 reaction using both experimental and theoretical approaches.

Le Crâne JP, Rayez MT, Rayez JC, Villenave E.

Phys Chem Chem Phys. 2006 May 14;8(18):2163-71. Epub 2006 Mar 28.

PMID:
16751874
8.

Ab initio chemical kinetics for singlet CH(2) reaction with N(2) and the related decomposition of diazomethane.

Xu S, Lin MC.

J Phys Chem A. 2010 Apr 22;114(15):5195-204. doi: 10.1021/jp911048p.

PMID:
20345144
9.

A theoretical study of the reaction mechanism and product branching ratios of C2H + C2H4 and related reactions on the C4H5 potential energy surface.

Krishtal SP, Mebel AM, Kaiser RI.

J Phys Chem A. 2009 Oct 22;113(42):11112-28. doi: 10.1021/jp904033a.

PMID:
19610595
10.

Reaction Dynamics of O((3)P) + Propyne: I. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Crossed Molecular Beam Experiments.

Vanuzzo G, Balucani N, Leonori F, Stranges D, Nevrly V, Falcinelli S, Bergeat A, Casavecchia P, Cavallotti C.

J Phys Chem A. 2016 Jul 14;120(27):4603-18. doi: 10.1021/acs.jpca.6b01563. Epub 2016 Apr 12.

PMID:
27046287
11.

Pulsed laser photolysis and quantum chemical-statistical rate study of the reaction of the ethynyl radical with water vapor.

Carl SA, Nguyen HM, Elsamra RM, Nguyen MT, Peeters J.

J Chem Phys. 2005 Mar 15;122(11):114307.

PMID:
15836215
12.

Energetics and molecular dynamics of the reaction of HOCO with HO(2) radicals.

Yu HG, Poggi G, Francisco JS, Muckerman JT.

J Chem Phys. 2008 Dec 7;129(21):214307. doi: 10.1063/1.3028052.

PMID:
19063561
13.

Theoretical study on the mechanism of the (3)CH(2) + NO(2) reaction.

Liu JJ, Ding YH, Tao YG, Feng JK, Sun CC.

J Comput Chem. 2002 Aug;23(11):1031-44.

PMID:
12116390
14.

Computational study on reaction mechanisms and kinetics of diazocarbene radical reaction with NO.

Li HJ, Chen HL, Chang JG, Chen HT, Wu SY, Ju SP.

J Phys Chem A. 2010 May 13;114(18):5894-901. doi: 10.1021/jp1008016.

PMID:
20394353
16.

Reaction Dynamics of O((3)P) + Propyne: II. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Ab Initio Coupled Triplet/Singlet Potential Energy Surfaces and Statistical Calculations.

Gimondi I, Cavallotti C, Vanuzzo G, Balucani N, Casavecchia P.

J Phys Chem A. 2016 Jul 14;120(27):4619-33. doi: 10.1021/acs.jpca.6b01564. Epub 2016 Apr 13.

PMID:
27010914
17.

Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane.

Yang HQ, Hu CW, Gao C, Yang MY, Li FM, Li CQ, Li XY.

J Comput Chem. 2011 Dec;32(16):3440-55. doi: 10.1002/jcc.21926. Epub 2011 Sep 15.

PMID:
21919016
18.

Reaction mechanism of the CCN radical with nitric oxide.

Jin L, Ding YH, Wang J, Sun CC.

J Comput Chem. 2006 May;27(7):883-93.

PMID:
16544348
19.

Computational study of H2 and O2 production from water splitting by small (MO2)n clusters (M = Ti, Zr, Hf).

Fang Z, Dixon DA.

J Phys Chem A. 2013 Apr 25;117(16):3539-55. doi: 10.1021/jp401443x. Epub 2013 Apr 15.

PMID:
23544659

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