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Items: 1 to 20 of 98

1.

A reinterpretation of the mechanism of the simplest reaction at an sp3-hybridized carbon atom: H + CD4 --> CD3 + HD.

Camden JP, Bechtel HA, Ankeny Brown DJ, Martin MR, Zare RN, Hu W, Lendvay G, Troya D, Schatz GC.

J Am Chem Soc. 2005 Aug 31;127(34):11898-9.

PMID:
16117502
2.

H + CD4 abstraction reaction dynamics: excitation function and angular distributions.

Camden JP, Hu W, Bechtel HA, Brown DJ, Martin MR, Zare RN, Lendvay G, Troya D, Schatz GC.

J Phys Chem A. 2006 Jan 19;110(2):677-86.

PMID:
16405340
3.

Dynamical resonances in the fluorine atom reaction with the hydrogen molecule.

Yang X, Zhang DH.

Acc Chem Res. 2008 Aug;41(8):981-9. doi: 10.1021/ar700258g.

PMID:
18710199
4.

H + CD4 abstraction reaction dynamics: product energy partitioning.

Hu W, Lendvay G, Troya D, Schatz GC, Camden JP, Bechtel HA, Brown DJ, Martin MR, Zare RN.

J Phys Chem A. 2006 Mar 9;110(9):3017-27.

PMID:
16509623
5.

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
6.

Quasi-classical trajectory calculations analyzing the dynamics of the C-H stretch mode excitation in the H+CHD3 reaction.

Espinosa-García J.

J Phys Chem A. 2007 Jul 5;111(26):5792-9. Epub 2007 Jun 14.

PMID:
17567117
7.

Experimental and theoretical investigations of the inelastic and reactive scattering dynamics of O(3P) collisions with ethane.

Garton DJ, Minton TK, Hu W, Schatz GC.

J Phys Chem A. 2009 Apr 23;113(16):4722-38. doi: 10.1021/jp900412w.

PMID:
19334702
9.

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
10.

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
11.

Chemical reaction dynamics of Rydberg atoms with neutral molecules: a comparison of molecular-beam and classical trajectory results for the H(n)+D2-->HD+D(n') reaction.

Song H, Dai D, Wu G, Wang CC, Harich SA, Hayes MY, Wang X, Gerlich D, Yang X, Skodje RT.

J Chem Phys. 2005 Aug 15;123(7):074314.

PMID:
16229577
12.

Dynamics of the Rydberg electron in H*+D2-->D*+HD reactive collisions.

Hayes MY, Skodje RT.

J Chem Phys. 2007 Mar 14;126(10):104306.

PMID:
17362067
13.

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
14.

Trajectory surface hopping study of the O(3P) + ethylene reaction dynamics.

Hu W, Lendvay G, Maiti B, Schatz GC.

J Phys Chem A. 2008 Mar 13;112(10):2093-103. Epub 2007 Dec 19.

PMID:
18088105
15.

An ab initio potential surface describing abstraction and exchange for H+CH4.

Zhang X, Braams BJ, Bowman JM.

J Chem Phys. 2006 Jan 14;124(2):021104.

PMID:
16422563
16.

Quasiclassical trajectory calculations analyzing the role of vibrational and translational energy in the F + CH2D2 reaction.

Espinosa-García J.

J Chem Phys. 2009 Feb 7;130(5):054305. doi: 10.1063/1.3069632.

PMID:
19206971
17.
18.

Modeling reactive scattering of F(2P) at a liquid squalane interface: a hybrid QM/MM molecular dynamics study.

Radak BK, Yockel S, Kim D, Schatz GC.

J Phys Chem A. 2009 Jul 2;113(26):7218-26. doi: 10.1021/jp809546r.

PMID:
19323516
20.

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

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