234 related articles for article (PubMed ID: 25574690)
1. 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; 119(5):817-25. PubMed ID: 25574690
[TBL] [Abstract][Full Text] [Related]
2. 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; 117(32):7162-78. PubMed ID: 23514259
[TBL] [Abstract][Full Text] [Related]
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; 142(24):244308. PubMed ID: 26133429
[TBL] [Abstract][Full Text] [Related]
4. 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; 47(10):2960-9. PubMed ID: 25120237
[TBL] [Abstract][Full Text] [Related]
5. 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; 117(51):14019-27. PubMed ID: 24274119
[TBL] [Abstract][Full Text] [Related]
6. 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; 17(4):2589-97. PubMed ID: 25494478
[TBL] [Abstract][Full Text] [Related]
7. Dynamics of the F(-) + CH3I → HF + CH2I(-) Proton Transfer Reaction.
Zhang J; Xie J; Hase WL
J Phys Chem A; 2015 Dec; 119(50):12517-25. PubMed ID: 26473337
[TBL] [Abstract][Full Text] [Related]
8. A direct dynamics trajectory study of F- + CH(3)OOH reactive collisions reveals a major non-IRC reaction path.
López JG; Vayner G; Lourderaj U; Addepalli SV; Kato S; deJong WA; Windus TL; Hase WL
J Am Chem Soc; 2007 Aug; 129(32):9976-85. PubMed ID: 17658801
[TBL] [Abstract][Full Text] [Related]
9. High-temperature rate constants for CH3OH + Kr --> products, OH + CH3OH --> products, OH + (CH3)(2)CO --> CH2COCH3 + H2O, and OH + CH3 --> CH) + H2O.
Srinivasan NK; Su MC; Michael JV
J Phys Chem A; 2007 May; 111(19):3951-8. PubMed ID: 17388365
[TBL] [Abstract][Full Text] [Related]
10. 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; 135(11):4250-9. PubMed ID: 23324058
[TBL] [Abstract][Full Text] [Related]
11. Molecular dynamics of methanol monocation (CH₃OH⁺) in strong laser fields.
Thapa B; Schlegel HB
J Phys Chem A; 2014 Mar; 118(10):1769-76. PubMed ID: 24547970
[TBL] [Abstract][Full Text] [Related]
12. 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; 7(4):660-5. PubMed ID: 26821192
[TBL] [Abstract][Full Text] [Related]
13. Pronounced changes in atomistic mechanisms for the Cl
Pratihar S; Nicola Barbosa Muniz MC; Ma X; Borges I; Hase WL
Phys Chem Chem Phys; 2019 Jan; 21(4):2039-2045. PubMed ID: 30633280
[TBL] [Abstract][Full Text] [Related]
14. Direct ab initio molecular dynamics study on a microsolvated SN2 reaction of OH-(H2O) with CH3Cl.
Tachikawa H
J Chem Phys; 2006 Oct; 125(13):133119. PubMed ID: 17029445
[TBL] [Abstract][Full Text] [Related]
15. 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; 138(11):114309. PubMed ID: 23534641
[TBL] [Abstract][Full Text] [Related]
16. Computational study on the mechanisms and energetics of trimethylindium reactions with H2O and H2S.
Raghunath P; Lin MC
J Phys Chem A; 2007 Jul; 111(28):6481-8. PubMed ID: 17585840
[TBL] [Abstract][Full Text] [Related]
17. Electronic Structure Theory Study of the Microsolvated F(-)(H2O) + CH3I SN2 Reaction.
Zhang J; Yang L; Sheng L
J Phys Chem A; 2016 May; 120(20):3613-22. PubMed ID: 27126610
[TBL] [Abstract][Full Text] [Related]
18. Direct Dynamics Simulations of the Unimolecular Decomposition of the Randomly Excited
Yao Y; Lakshmanan S; Pratihar S; Hase WL
J Phys Chem A; 2020 Mar; 124(9):1821-1828. PubMed ID: 32024358
[TBL] [Abstract][Full Text] [Related]
19. Low-energy paths for the unimolecular decomposition of CH3OH: a G2M/statistical theory study.
Xia WS; Zhu RS; Lin MC; Mebel AM
Faraday Discuss; 2001; (119):191-205; discussion 255-74. PubMed ID: 11877991
[TBL] [Abstract][Full Text] [Related]
20. 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; 117(34):8139-44. PubMed ID: 23534338
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
