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Items: 1 to 20 of 433

1.

Potential energy surface, kinetics, and dynamics study of the Cl+CH4-->HCl+CH3 reaction.

Rangel C, Navarrete M, Corchado JC, Espinosa-García J.

J Chem Phys. 2006 Mar 28;124(12):124306.

PMID:
16599673
2.

New analytical potential energy surface for the F(2P)+CH4 hydrogen abstraction reaction: kinetics and dynamics.

Espinosa-García J, Bravo JL, Rangel C.

J Phys Chem A. 2007 Apr 12;111(14):2761-71. Epub 2007 Mar 9.

PMID:
17388340
3.

The hydrogen abstraction reaction H + CH4. II. Theoretical investigation of the kinetics and dynamics.

Espinosa-García J, Nyman G, Corchado JC.

J Chem Phys. 2009 May 14;130(18):184315. doi: 10.1063/1.3132594.

PMID:
19449929
4.

Potential energy surface for the F(2P(3/2),2P(1/2)) + CH4 hydrogen abstraction reaction. kinetics and dynamics study.

Rángel C, Navarrete M, Espinosa-García J.

J Phys Chem A. 2005 Feb 24;109(7):1441-8.

PMID:
16833462
6.

On-the-fly ab initio trajectory calculations of the dynamics of Cl atom reactions with methane, ethane and methanol.

Rudić S, Murray C, Harvey JN, Orr-Ewing AJ.

J Chem Phys. 2004 Jan 1;120(1):186-98.

PMID:
15267276
7.

State-to-state dynamics analysis of the F + CHD3 reaction: a quasiclassical trajectory study.

Espinosa-García J, Bravo JL.

J Phys Chem A. 2008 Jul 10;112(27):6059-65. doi: 10.1021/jp711218p. Epub 2008 Jun 13.

PMID:
18549197
8.
9.

Quasi-classical trajectory study of the F + CD4 reaction dynamics.

Espinosa-García J.

J Phys Chem A. 2007 May 10;111(18):3497-501. Epub 2007 Apr 14.

PMID:
17432840
10.
11.

Searching for resonances in the reaction Cl+CH4-->HCl+CH3: quantum versus quasiclassical dynamics and comparison with experiments.

Martínez R, González M, Defazio P, Petrongolo C.

J Chem Phys. 2007 Sep 14;127(10):104302.

PMID:
17867742
12.

Role of the C-H stretch mode excitation in the dynamics of the Cl + CHD3 reaction: a quasi-classical trajectory calculation.

Espinosa-García J.

J Phys Chem A. 2007 Oct 4;111(39):9654-61. Epub 2007 Sep 8.

PMID:
17824676
13.

Potential energy surface for the CCl4 + H --> CCl3 + ClH reaction: kinetics and dynamics study.

Rangel C, Espinosa-García J.

J Chem Phys. 2005 Apr 1;122(13):134315.

PMID:
15847473
14.

Ab initio and direct quasiclassical-trajectory study of the Cl + CH4-->HCl + CH3 reaction.

Troya D, Weiss PJ.

J Chem Phys. 2006 Feb 21;124(7):74313.

PMID:
16497042
15.

Quantum and quasiclassical studies of the O(3P)+HCl-->OH+Cl(2P) reaction using benchmark potential surfaces.

Xie T, Bowman J, Duff JW, Braunstein M, Ramachandran B.

J Chem Phys. 2005 Jan 1;122(1):14301.

PMID:
15638653
16.
17.

Imaging the dynamics of reactions between Cl atoms and the cyclic ethers oxirane and oxetane.

Pearce JK, Retail B, Greaves SJ, Rose RA, Orr-Ewing AJ.

J Phys Chem A. 2007 Dec 27;111(51):13296-304. Epub 2007 Dec 1.

PMID:
18052051
19.

Quasi-classical trajectory calculations analyzing the role of bending mode excitations of methane in the Cl + CH4 reaction.

Sansón J, Corchado JC, Rangel C, Espinosa-García J.

J Phys Chem A. 2006 Aug 10;110(31):9568-74.

PMID:
16884189
20.

Theoretical study of the dynamics of the H+CH4 and H+C2H6 reactions using a specific-reaction-parameter semiempirical Hamiltonian.

Layfield JP, Owens MD, Troya D.

J Chem Phys. 2008 May 21;128(19):194302. doi: 10.1063/1.2918358.

PMID:
18500860
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