180 related articles for article (PubMed ID: 20148587)
1. Dynamics of 1,3-dipolar cycloadditions: energy partitioning of reactants and quantitation of synchronicity.
Xu L; Doubleday CE; Houk KN
J Am Chem Soc; 2010 Mar; 132(9):3029-37. PubMed ID: 20148587
[TBL] [Abstract][Full Text] [Related]
2. Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models.
Ess DH; Houk KN
J Am Chem Soc; 2008 Aug; 130(31):10187-98. PubMed ID: 18613669
[TBL] [Abstract][Full Text] [Related]
3. A clear correlation between the diradical character of 1,3-dipoles and their reactivity toward ethylene or acetylene.
Braida B; Walter C; Engels B; Hiberty PC
J Am Chem Soc; 2010 Jun; 132(22):7631-7. PubMed ID: 20481497
[TBL] [Abstract][Full Text] [Related]
4. Dynamics of 1,3-dipolar cycloaddition reactions of diazonium betaines to acetylene and ethylene: bending vibrations facilitate reaction.
Xu L; Doubleday CE; Houk KN
Angew Chem Int Ed Engl; 2009; 48(15):2746-8. PubMed ID: 19235191
[TBL] [Abstract][Full Text] [Related]
5. Dynamics of bimolecular reactions of vibrationally highly excited molecules: quasiclassical trajectory studies.
Bene E; Lendvay G; Póta G
J Phys Chem A; 2005 Sep; 109(37):8336-40. PubMed ID: 16834224
[TBL] [Abstract][Full Text] [Related]
6. Quasiclassical trajectory calculations analyzing the role of vibrational and translational energy in the F + CH2D2 reaction.
Espinosa-García J
J Chem Phys; 2009 Feb; 130(5):054305. PubMed ID: 19206971
[TBL] [Abstract][Full Text] [Related]
7. Cycloaddition reactions of butadiene and 1,3-dipoles to curved arenes, fullerenes, and nanotubes: theoretical evaluation of the role of distortion energies on activation barriers.
Osuna S; Houk KN
Chemistry; 2009 Dec; 15(47):13219-31. PubMed ID: 19876972
[TBL] [Abstract][Full Text] [Related]
8. Use of a single trajectory to study product energy partitioning in unimolecular dissociation: mass effects for halogenated alkanes.
Sun L; Park K; Song K; Setser DW; Hase WL
J Chem Phys; 2006 Feb; 124(6):64313. PubMed ID: 16483213
[TBL] [Abstract][Full Text] [Related]
9. Ab initio direct dynamics trajectory simulation of C2H5F-->C2H4 + HF product energy partitioning.
Sun L; Hase WL
J Chem Phys; 2004 Nov; 121(18):8831-45. PubMed ID: 15527346
[TBL] [Abstract][Full Text] [Related]
10. On-the-fly ab initio trajectory calculations of the dynamics of Cl atom reactions with methane, ethane and methanol.
Rudić S; Murray C; Harvey JN; Orr-Ewing AJ
J Chem Phys; 2004 Jan; 120(1):186-98. PubMed ID: 15267276
[TBL] [Abstract][Full Text] [Related]
11. Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl(2P) + NH3 reaction.
Monge-Palacios M; Corchado JC; Espinosa-Garcia J
Phys Chem Chem Phys; 2012 May; 14(20):7497-508. PubMed ID: 22526719
[TBL] [Abstract][Full Text] [Related]
12. Double group transfer reactions: role of activation strain and aromaticity in reaction barriers.
Fernández I; Bickelhaupt FM; Cossío FP
Chemistry; 2009 Dec; 15(47):13022-32. PubMed ID: 19852009
[TBL] [Abstract][Full Text] [Related]
13. Proton-transfer and H2-elimination reactions of main-group hydrides EH4- (E = B, Al, Ga) with alcohols.
Filippov OA; Filin AM; Tsupreva VN; Belkova NV; Lledós A; Ujaque G; Epstein LM; Shubina ES
Inorg Chem; 2006 Apr; 45(7):3086-96. PubMed ID: 16562965
[TBL] [Abstract][Full Text] [Related]
14. The Role of Zero-Point Vibration and Reactant Attraction in Exothermic Bimolecular Reactions with Submerged Potential Barriers: Theoretical Studies of the R + HBr → RH + Br (R = CH
Csorba B; Szabó P; Góger S; Lendvay G
J Phys Chem A; 2021 Sep; 125(38):8386-8396. PubMed ID: 34543008
[TBL] [Abstract][Full Text] [Related]
15. Transition-state energy and position along the reaction coordinate in an extended activation strain model.
de Jong GT; Bickelhaupt FM
Chemphyschem; 2007 Jun; 8(8):1170-81. PubMed ID: 17469091
[TBL] [Abstract][Full Text] [Related]
16. Quasiclassical trajectory calculations comparing the reactivity and dynamics of symmetric and asymmetric stretch and the role of the bending mode excitations of methane in the Cl + CH4 reaction.
Sansón J; Corchado JC; Rangel C; Espinosa-Garcia J
J Chem Phys; 2006 Feb; 124(7):74312. PubMed ID: 16497041
[TBL] [Abstract][Full Text] [Related]
17. 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]
18. Thinking out of the black box: accurate barrier heights of 1,3-dipolar cycloadditions of ozone with acetylene and ethylene.
Wheeler SE; Ess DH; Houk KN
J Phys Chem A; 2008 Feb; 112(8):1798-807. PubMed ID: 18247512
[TBL] [Abstract][Full Text] [Related]
19. State-selected dynamics of the complex-forming bimolecular reaction Cl- +CH3 Cl'-->ClCH3+Cl'-: a four-dimensional quantum scattering study.
Hennig C; Schmatz S
J Chem Phys; 2004 Jul; 121(1):220-36. PubMed ID: 15260540
[TBL] [Abstract][Full Text] [Related]
20. Quasiclassical trajectory calculations of the HO2 + NO reaction on a global potential energy surface.
Chen C; Shepler BC; Braams BJ; Bowman JM
Phys Chem Chem Phys; 2009 Jun; 11(23):4722-7. PubMed ID: 19492125
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]