Detalhe da pesquisa
1.
"Transitivity": A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena.
Molecules
; 24(19)2019 Sep 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31557893
2.
Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime.
J Comput Chem
; 38(3): 178-188, 2017 01 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-27859380
3.
Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born-Oppenheimer Molecular Dynamics for OH + HBr.
J Phys Chem A
; 120(27): 5408-17, 2016 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27205872
4.
An alternative interpretation of the ultracold methylhydroxycarbene rearrangement mechanism: cooperative effects.
Phys Chem Chem Phys
; 17(11): 7443-8, 2015 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25704594
5.
Alternative approach to calculate two-center overlap matrix through deformed exponential function.
J Phys Chem A
; 117(30): 6622-8, 2013 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-23815463
6.
Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction.
J Phys Chem Lett
; 6(9): 1553-8, 2015 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26263312
7.
Fully relativistic rovibrational energies and spectroscopic constants of the lowest X:(1)0(+)g, A':(1)2( u ), A:(1)1 ( u ), B':(1)0(-)u and B:(1)0(+)u states of molecular chlorine.
J Mol Model
; 18(9): 4343-8, 2012 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-22581059
8.
Performance and parameterization of the algorithm Simplified Generalized Simulated Annealing
Genet. mol. biol
; 27(4): 616-622, Dec. 2004. ilus, tab, graf
Artigo
em Inglês
| LILACS | ID: lil-391238