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Items: 1 to 20 of 209

1.

Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction.

Monge-Palacios M, Rangel C, Espinosa-Garcia J.

J Chem Phys. 2013 Feb 28;138(8):084305. doi: 10.1063/1.4792719.

PMID:
23464149
2.

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
3.

The hydrogen abstraction reaction O(3P) + CH4: a new analytical potential energy surface based on fit to ab initio calculations.

González-Lavado E, Corchado JC, Espinosa-Garcia J.

J Chem Phys. 2014 Feb 14;140(6):064310. doi: 10.1063/1.4864358.

PMID:
24527918
4.

The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations.

Corchado JC, Bravo JL, Espinosa-Garcia J.

J Chem Phys. 2009 May 14;130(18):184314. doi: 10.1063/1.3132223.

PMID:
19449928
5.

Kinetic isotope effects for Cl + CH4 ⇌ HCl + CH3 calculated using ab initio semiclassical transition state theory.

Barker JR, Nguyen TL, Stanton JF.

J Phys Chem A. 2012 Jun 21;116(24):6408-19. doi: 10.1021/jp212383u. Epub 2012 Feb 22.

PMID:
22295940
6.

Potential-energy surface for the electronic ground state of NH3 up to 20,000 cm-1 above equilibrium.

Yurchenko SN, Zheng J, Lin H, Jensen P, Thiel W.

J Chem Phys. 2005 Oct 1;123(13):134308.

PMID:
16223289
7.

Theoretical study of the gas-phase reactions of iodine atoms ((2)P(3/2)) with H(2), H(2)O, HI, and OH.

Canneaux S, Xerri B, Louis F, Cantrel L.

J Phys Chem A. 2010 Sep 2;114(34):9270-88. doi: 10.1021/jp104163t.

PMID:
20672845
8.

A quantum chemistry study of the Cl atom reaction with formaldehyde.

Gruber-Stadler M, Mühlhäuser M, Sellevåg SR, Nielsen CJ.

J Phys Chem A. 2008 Jan 10;112(1):9-22. Epub 2007 Dec 11.

PMID:
18069803
9.

A nine-dimensional global potential energy surface for NH4(X(2)A(1)) and kinetics studies on the H + NH3↔ H2 + NH2 reaction.

Li J, Guo H.

Phys Chem Chem Phys. 2014 Apr 14;16(14):6753-63. doi: 10.1039/c4cp00241e. Epub 2014 Mar 4.

PMID:
24590183
10.

Cis-cis and trans-perp HOONO: action spectroscopy and isomerization kinetics.

Fry JL, Nizkorodov SA, Okumura M, Roehl CM, Francisco JS, Wennberg PO.

J Chem Phys. 2004 Jul 15;121(3):1432-48.

PMID:
15260688
11.

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
12.

Ab initio investigation of the abstraction reactions by H and D from tetramethylsilane and its deuterated substitutions.

Oueslati I, Kerkeni B, Spielfiedel A, Tchang-Brillet WÜ, Feautrier N.

J Phys Chem A. 2014 Feb 6;118(5):791-802. doi: 10.1021/jp407310c. Epub 2014 Jan 27.

PMID:
24410698
13.

Theoretical study for the reaction of CH3OCl with Cl atom.

He HQ, Liu JY, Li ZS, Sun CC.

J Comput Chem. 2005 Apr 30;26(6):642-50.

PMID:
15751108
14.
15.

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
16.

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
17.

Ab initio potential energy and dipole moment surfaces of (H2O)2.

Huang X, Braams BJ, Bowman JM.

J Phys Chem A. 2006 Jan 19;110(2):445-51.

PMID:
16405316
18.

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
19.

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
20.

A new "spectroscopic" potential energy surface for formaldehyde in its ground electronic state.

Yachmenev A, Yurchenko SN, Jensen P, Thiel W.

J Chem Phys. 2011 Jun 28;134(24):244307. doi: 10.1063/1.3599927.

PMID:
21721630
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