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Items: 1 to 20 of 278

1.

Direct dynamics simulations of the product channels and atomistic mechanisms for the OH(-) + CH3I reaction. Comparison with experiment.

Xie J, Sun R, Siebert MR, Otto R, Wester R, Hase WL.

J Phys Chem A. 2013 Aug 15;117(32):7162-78. doi: 10.1021/jp4008027. Epub 2013 Apr 9.

PMID:
23514259
2.

Identification of atomic-level mechanisms for gas-phase X- + CH3Y SN2 reactions by combined experiments and simulations.

Xie J, Otto R, Mikosch J, Zhang J, Wester R, Hase WL.

Acc Chem Res. 2014 Oct 21;47(10):2960-9. doi: 10.1021/ar5001764. Epub 2014 Aug 14. Review.

PMID:
25120237
3.

Chemical dynamics simulations of the monohydrated OH(-)(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experiment.

Xie J, Otto R, Wester R, Hase WL.

J Chem Phys. 2015 Jun 28;142(24):244308. doi: 10.1063/1.4922451.

PMID:
26133429
4.

Temperature dependence of the OH(-) + CH3I reaction kinetics. experimental and simulation studies and atomic-level dynamics.

Xie J, Kohale SC, Hase WL, Ard SG, Melko JJ, Shuman NS, Viggiano AA.

J Phys Chem A. 2013 Dec 27;117(51):14019-27. doi: 10.1021/jp409347z. Epub 2013 Dec 11.

PMID:
24274119
5.

Simulation studies of the Cl- + CH3I SN2 nucleophilic substitution reaction: comparison with ion imaging experiments.

Zhang J, Lourderaj U, Sun R, Mikosch J, Wester R, Hase WL.

J Chem Phys. 2013 Mar 21;138(11):114309. doi: 10.1063/1.4795495.

PMID:
23534641
6.

Dynamics of the F(-) + CH3I → HF + CH2I(-) Proton Transfer Reaction.

Zhang J, Xie J, Hase WL.

J Phys Chem A. 2015 Dec 17;119(50):12517-25. doi: 10.1021/acs.jpca.5b08167. Epub 2015 Nov 2.

PMID:
26473337
7.

Comparison of direct dynamics simulations with different electronic structure methods. F(-) + CH3I with MP2 and DFT/B97-1.

Sun R, Davda CJ, Zhang J, Hase WL.

Phys Chem Chem Phys. 2015 Jan 28;17(4):2589-97. doi: 10.1039/c4cp03589e. Epub 2014 Dec 10.

PMID:
25494478
8.

Direct dynamics simulation of dissociation of the [CH3--I--OH]- ion-molecule complex.

Xie J, McClellan M, Sun R, Kohale SC, Govind N, Hase WL.

J Phys Chem A. 2015 Feb 5;119(5):817-25. doi: 10.1021/jp511898y. Epub 2015 Jan 26.

PMID:
25574690
9.

Indirect dynamics in a highly exoergic substitution reaction.

Mikosch J, Zhang J, Trippel S, Eichhorn C, Otto R, Sun R, de Jong WA, Weidemüller M, Hase WL, Wester R.

J Am Chem Soc. 2013 Mar 20;135(11):4250-9. doi: 10.1021/ja308042v. Epub 2013 Feb 14.

PMID:
23324058
10.

Imaging Proton Transfer and Dihalide Formation Pathways in Reactions of F(-) + CH3I.

Carrascosa E, Michaelsen T, Stei M, Bastian B, Meyer J, Mikosch J, Wester R.

J Phys Chem A. 2016 Jul 14;120(27):4711-9. doi: 10.1021/acs.jpca.5b11181. Epub 2016 Feb 5.

11.

Microsolvated F(-)(H2O) + CH3I S(N)2 Reaction Dynamics. Insight into the Suppressed Formation of Solvated Products.

Zhang J, Yang L, Xie J, Hase WL.

J Phys Chem Lett. 2016 Feb 18;7(4):660-5. doi: 10.1021/acs.jpclett.5b02780. Epub 2016 Feb 1.

PMID:
26821192
12.

Electronic Structure Theory Study of the Microsolvated F(-)(H2O) + CH3I SN2 Reaction.

Zhang J, Yang L, Sheng L.

J Phys Chem A. 2016 May 26;120(20):3613-22. doi: 10.1021/acs.jpca.6b00726. Epub 2016 May 6.

PMID:
27126610
13.

Exit channel dynamics in a micro-hydrated SN2 reaction of the hydroxyl anion.

Otto R, Brox J, Trippel S, Stei M, Best T, Wester R.

J Phys Chem A. 2013 Aug 29;117(34):8139-44. doi: 10.1021/jp401347p. Epub 2013 Apr 16.

PMID:
23534338
14.
15.

Vibrational mode and collision energy effects on reaction of H2CO+ with CO2.

Liu J, Uselman BW, Van Devener B, Anderson SL.

Phys Chem Chem Phys. 2006 Oct 21;8(39):4575-84. Epub 2006 Sep 11.

PMID:
17047755
16.

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F(-) + CH3F SN2 and proton-abstraction reactions.

Szabó I, Telekes H, Czakó G.

J Chem Phys. 2015 Jun 28;142(24):244301. doi: 10.1063/1.4922616.

PMID:
26133422
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