Format
Sort by
Items per page

Send to

Choose Destination

Links from PubMed

Items: 1 to 20 of 400

1.

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
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.

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
4.

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
5.

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
6.

Potential energy surface for asymmetrically substituted reactions of type CWXYZ + A. Kinetics study.

Rangel C, Espinosa-García J.

J Phys Chem A. 2007 Jun 14;111(23):5057-62. Epub 2007 May 19.

PMID:
17511436
8.

Analytical potential energy surface and kinetics of the NH(3) + H --> NH(2) + H(2) hydrogen abstraction and the ammonia inversion reactions.

Espinosa-Garcia J, Corchado JC.

J Phys Chem A. 2010 Apr 1;114(12):4455-63. doi: 10.1021/jp1001513.

PMID:
20205412
9.

Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl.

Sheng L, Li ZS, Liu JY, Xiao JF, Sun CC.

J Comput Chem. 2004 Jan 15;25(1):72-82.

PMID:
14634995
10.

Theoretical rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms.

Espinosa-García J.

Phys Chem Chem Phys. 2008 Mar 7;10(9):1277-84. doi: 10.1039/b714489j. Epub 2008 Jan 10.

PMID:
18292862
11.

DFT and ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH(4-n)F(n) (n = 1-3).

Xiao JF, Li ZS, Liu JY, Sheng L, Sun CC.

J Comput Chem. 2002 Nov 30;23(15):1456-65.

PMID:
12370947
12.

Ab initio direct dynamics studies on the reactions of chlorine atom with CH3-nFnCH2OH (n = 1-3).

Wang Y, Liu JY, Li ZS.

J Comput Chem. 2007 Dec;28(16):2517-30.

PMID:
17786912
13.

Theoretical study and rate constant calculation for reaction of CF(3)CH(2)OH with OH.

Wang Y, Liu JY, Li ZS, Wang L, Sun CC.

J Comput Chem. 2007 Mar;28(4):802-10.

PMID:
17226830
14.

DFT and ab initio dual-level direct dynamics studies on the reactions of fluorine atom with HOCl and HOBr.

Wang L, Liu JY, Li ZS, Sun CC.

J Phys Chem A. 2005 Oct 13;109(40):9123-8.

PMID:
16332021
15.

Reaction-path dynamics calculations of the Cl + NH(3) hydrogen abstraction reaction: the role of the intermediate complexes.

Monge-Palacios M, Espinosa-Garcia J.

J Phys Chem A. 2010 Apr 1;114(12):4418-26. doi: 10.1021/jp911664t.

PMID:
20205436
16.

Direct Ab initio dynamics study on the reaction of CH3CHF2 (HFC-152a) with the Cl atom.

Sun H, He H, Liu J, Li Z, Pan X, Wang R.

Chemphyschem. 2008 Apr 21;9(6):847-53. doi: 10.1002/cphc.200700590.

PMID:
18357589
17.

Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction.

Czakó G, Shepler BC, Braams BJ, Bowman JM.

J Chem Phys. 2009 Feb 28;130(8):084301. doi: 10.1063/1.3068528.

PMID:
19256605
20.

Computational study of the reaction of fluorine atom with acetone.

Li Y, Li H, Hou H, Wang B.

J Phys Chem A. 2005 Apr 14;109(14):3166-73.

PMID:
16833645

Supplemental Content

Support Center