481 related articles for article (PubMed ID: 22583280)
1. Comparisons of classical chemical dynamics simulations of the unimolecular decomposition of classical and quantum microcanonical ensembles.
Manikandan P; Hase WL
J Chem Phys; 2012 May; 136(18):184110. PubMed ID: 22583280
[TBL] [Abstract][Full Text] [Related]
2. Algorithms for sampling a quantum microcanonical ensemble of harmonic oscillators at potential minima and conical intersections.
Park K; Engelkemier J; Persico M; Manikandan P; Hase WL
J Phys Chem A; 2011 Jun; 115(24):6603-9. PubMed ID: 21598935
[TBL] [Abstract][Full Text] [Related]
3. Theoretical and computational studies of non-RRKM unimolecular dynamics.
Lourderaj U; Hase WL
J Phys Chem A; 2009 Mar; 113(11):2236-53. PubMed ID: 19243125
[TBL] [Abstract][Full Text] [Related]
4. Post-transition state dynamics for propene ozonolysis: Intramolecular and unimolecular dynamics of molozonide.
Vayner G; Addepalli SV; Song K; Hase WL
J Chem Phys; 2006 Jul; 125(1):014317. PubMed ID: 16863308
[TBL] [Abstract][Full Text] [Related]
5. Use of Direct Dynamics Simulations to Determine Unimolecular Reaction Paths and Arrhenius Parameters for Large Molecules.
Yang L; Sun R; Hase WL
J Chem Theory Comput; 2011 Nov; 7(11):3478-83. PubMed ID: 26598247
[TBL] [Abstract][Full Text] [Related]
6. Direct dynamics simulations of the unimolecular dissociation of dioxetane: Probing the non-RRKM dynamics.
Malpathak S; Ma X; Hase WL
J Chem Phys; 2018 Apr; 148(16):164309. PubMed ID: 29716233
[TBL] [Abstract][Full Text] [Related]
7. Dissociation of 1,1,1-trifluoroethane is an intrinsic RRKM process: classical trajectories and successful master equation modeling.
Matsugi A
J Phys Chem A; 2015 Mar; 119(10):1846-58. PubMed ID: 25664485
[TBL] [Abstract][Full Text] [Related]
8. Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly.
Paul AK; Hase WL
J Phys Chem A; 2016 Jan; 120(3):372-8. PubMed ID: 26738691
[TBL] [Abstract][Full Text] [Related]
9. Potential energy surface and unimolecular dynamics of stretched n-butane.
Lourderaj U; McAfee JL; Hase WL
J Chem Phys; 2008 Sep; 129(9):094701. PubMed ID: 19044880
[TBL] [Abstract][Full Text] [Related]
10. Non-RRKM dynamics in the CH3O2 + NO reaction system.
Stimac PJ; Barker JR
J Phys Chem A; 2008 Mar; 112(12):2553-62. PubMed ID: 18318515
[TBL] [Abstract][Full Text] [Related]
11. Is CH
Jayee B; Malpathak S; Ma X; Hase WL
J Chem Phys; 2019 Nov; 151(18):184110. PubMed ID: 31731854
[TBL] [Abstract][Full Text] [Related]
12. Cyclohexane isomerization. Unimolecular dynamics of the twist-boat intermediate.
Kakhiani K; Lourderaj U; Hu W; Birney D; Hase WL
J Phys Chem A; 2009 Apr; 113(16):4570-80. PubMed ID: 19290605
[TBL] [Abstract][Full Text] [Related]
13. Direct dynamics simulation of dioxetane formation and decomposition via the singlet ·O-O-CH2-CH2· biradical: non-RRKM dynamics.
Sun R; Park K; de Jong WA; Lischka H; Windus TL; Hase WL
J Chem Phys; 2012 Jul; 137(4):044305. PubMed ID: 22852616
[TBL] [Abstract][Full Text] [Related]
14. Thermal decomposition of 1,5-dinitrobiuret (DNB): direct dynamics trajectory simulations and statistical modeling.
Liu J; Chambreau SD; Vaghjiani GL
J Phys Chem A; 2011 Jul; 115(28):8064-72. PubMed ID: 21648953
[TBL] [Abstract][Full Text] [Related]
15. Chemical Dynamics Simulations of Benzene Dimer Dissociation.
Ma X; Paul AK; Hase WL
J Phys Chem A; 2015 Jun; 119(25):6631-40. PubMed ID: 26024045
[TBL] [Abstract][Full Text] [Related]
16. Phase space theory of evaporation in neon clusters: the role of quantum effects.
Calvo F; Parneix P
J Phys Chem A; 2009 Dec; 113(52):14352-63. PubMed ID: 20028160
[TBL] [Abstract][Full Text] [Related]
17. Ab initio kinetics for decomposition/isomerization reactions of C2H5O radicals.
Xu ZF; Xu K; Lin MC
Chemphyschem; 2009 Apr; 10(6):972-82. PubMed ID: 19330782
[TBL] [Abstract][Full Text] [Related]
18. Chemical dynamics simulations of X- + CH3Y → XCH3 + Y- gas-phase S(N)2 nucleophilic substitution reactions. Nonstatistical dynamics and nontraditional reaction mechanisms.
Manikandan P; Zhang J; Hase WL
J Phys Chem A; 2012 Mar; 116(12):3061-80. PubMed ID: 22313150
[TBL] [Abstract][Full Text] [Related]
19. Thermal decomposition of ethanol. 4. Ab initio chemical kinetics for reactions of H atoms with CH3CH2O and CH3CHOH radicals.
Xu ZF; Xu K; Lin MC
J Phys Chem A; 2011 Apr; 115(15):3509-22. PubMed ID: 21446658
[TBL] [Abstract][Full Text] [Related]
20. Microcanonical rates, gap times, and phase space dividing surfaces.
Ezra GS; Waalkens H; Wiggins S
J Chem Phys; 2009 Apr; 130(16):164118. PubMed ID: 19405572
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
