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Items: 1 to 20 of 145

1.
2.

A reduced dimensionality quantum mechanical study of the H + HCF3 ↔ H2 + CF3 reaction.

Shan X, Clary DC.

Phys Chem Chem Phys. 2013 Nov 14;15(42):18530-8. doi: 10.1039/c3cp52170b.

PMID:
24079013
3.
4.

Quantum dynamics of the abstraction reaction of H with cyclopropane.

Shan X, Clary DC.

J Phys Chem A. 2014 Oct 30;118(43):10134-43. doi: 10.1021/jp5087174. Epub 2014 Oct 20.

PMID:
25271568
5.

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
6.

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
7.

Theoretical and kinetic study of the hydrogen atom abstraction reactions of esters with H(O.)2 radicals.

Mendes J, Zhou CW, Curran HJ.

J Phys Chem A. 2013 Dec 27;117(51):14006-18. doi: 10.1021/jp409133x. Epub 2013 Dec 2.

PMID:
24175616
8.

Gas-phase kinetics study of reaction of OH radical with CH3NHNH2 by second-order multireference perturbation theory.

Sun H, Zhang P, Law CK.

J Phys Chem A. 2012 May 31;116(21):5045-56. doi: 10.1021/jp3021529. Epub 2012 May 16.

PMID:
22545789
9.

Quantum reactive scattering of H + hydrocarbon reactions.

Kerkeni B, Clary DC.

Phys Chem Chem Phys. 2006 Feb 28;8(8):917-25. Epub 2006 Jan 20.

PMID:
16482334
10.
11.

A theoretical study of the H-abstraction reactions from HOI by moist air radiolytic products (H, OH, and O (3P)) and iodine atoms (2P(3/2)).

Hammaecher C, Canneaux S, Louis F, Cantrel L.

J Phys Chem A. 2011 Jun 23;115(24):6664-74. doi: 10.1021/jp202760u. Epub 2011 May 27.

PMID:
21618988
12.

Reaction kinetics of hydrogen abstraction reactions by hydroperoxyl radical from 2-methyltetrahydrofuran and 2,5-dimethyltetrahydrofuran.

Chakravarty HK, Fernandes RX.

J Phys Chem A. 2013 Jun 20;117(24):5028-41. doi: 10.1021/jp402801c. Epub 2013 Jun 11.

PMID:
23713783
13.

O(3P) + CO2 collisions at hyperthermal energies: dynamics of nonreactive scattering, oxygen isotope exchange, and oxygen-atom abstraction.

Yeung LY, Okumura M, Zhang J, Minton TK, Paci JT, Karton A, Martin JM, Camden JP, Schatz GC.

J Phys Chem A. 2012 Jan 12;116(1):64-84. doi: 10.1021/jp2080379. Epub 2011 Dec 20.

PMID:
22185296
14.

Kinetics of hydrogen abstraction reactions of butene isomers by OH radical.

Sun H, Law CK.

J Phys Chem A. 2010 Nov 18;114(45):12088-98. doi: 10.1021/jp1062786. Epub 2010 Oct 26.

PMID:
20977273
15.

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
16.

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
17.

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
18.

A study of the hydrogen abstraction reactions of C2H radical with CH3CN, C2H5CN, and C3H7CN by dual-level generalized transition state theory.

Zhao ZX, Liu JY, Wang L, Zhang HX, Hou CY, Sun CC.

J Phys Chem A. 2008 Sep 11;112(36):8455-63. doi: 10.1021/jp804010t. Epub 2008 Aug 16.

PMID:
18710195
19.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

Kolmann SJ, Jordan MJ.

J Chem Phys. 2010 Feb 7;132(5):054105. doi: 10.1063/1.3276064.

PMID:
20136303
20.

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

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