Detalhe da pesquisa
1.
Kinetic Analysis for Reaction of Cyclopentadiene with Hydroperoxyl Radical under Low- and Medium-Temperature Combustion.
J Phys Chem A
; 124(40): 8280-8291, 2020 Oct 08.
Artigo
Inglês
| MEDLINE | ID: mdl-32924506
2.
Solvent effects for vertical absorption and emission processes in solution using a self-consistent state specific method based on constrained equilibrium thermodynamics.
Phys Chem Chem Phys
; 20(19): 13178-13190, 2018 May 16.
Artigo
Inglês
| MEDLINE | ID: mdl-29717314
3.
Potential Energy Surface for Large Barrierless Reaction Systems: Application to the Kinetic Calculations of the Dissociation of Alkanes and the Reverse Recombination Reactions.
J Phys Chem A
; 122(21): 4869-4881, 2018 May 31.
Artigo
Inglês
| MEDLINE | ID: mdl-29757648
4.
Solvent effects on excitation energies obtained using the state-specific TD-DFT method with a polarizable continuum model based on constrained equilibrium thermodynamics.
Phys Chem Chem Phys
; 19(48): 32242-32252, 2017 Dec 13.
Artigo
Inglês
| MEDLINE | ID: mdl-29188829
5.
Pressure-Dependent Rate Rules for Intramolecular H-Migration Reactions of Hydroperoxyalkylperoxy Radicals in Low Temperature.
J Phys Chem A
; 121(16): 3001-3018, 2017 Apr 27.
Artigo
Inglês
| MEDLINE | ID: mdl-28383903
6.
Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene.
J Phys Chem A
; 120(20): 3424-32, 2016 May 26.
Artigo
Inglês
| MEDLINE | ID: mdl-27164019
7.
[Research on the Time-Histories of Exited Radicals during the Combustion of Methylcyclohexane by Emission Spectroscopy].
Guang Pu Xue Yu Guang Pu Fen Xi
; 36(1): 11-4, 2016 Jan.
Artigo
Chinês
| MEDLINE | ID: mdl-27228731
8.
[Measurement of Soot Yield from the Pyrolysis of Toluene at High Temperatures by Laser Extinction Method].
Guang Pu Xue Yu Guang Pu Fen Xi
; 36(11): 3481-4, 2016 Nov.
Artigo
Chinês
| MEDLINE | ID: mdl-30198251
9.
Theoretical study on low-lying states of Ga2X (X = P, As) with coupled-cluster approaches.
Phys Chem Chem Phys
; 15(41): 17929-37, 2013 Nov 07.
Artigo
Inglês
| MEDLINE | ID: mdl-24045293
10.
Theoretical calculation of reorganization energy for electron self-exchange reaction by constrained density functional theory and constrained equilibrium thermodynamics.
J Phys Chem A
; 117(33): 8017-25, 2013 Aug 22.
Artigo
Inglês
| MEDLINE | ID: mdl-23895675
11.
Interpretation and application of reaction class transition state theory for accurate calculation of thermokinetic parameters using isodesmic reaction method.
J Phys Chem A
; 117(16): 3279-91, 2013 Apr 25.
Artigo
Inglês
| MEDLINE | ID: mdl-23510144
12.
A modified two-sphere model for solvent reorganization energy in electron transfer.
Phys Chem Chem Phys
; 14(16): 5538-44, 2012 Apr 28.
Artigo
Inglês
| MEDLINE | ID: mdl-22428165
13.
Spectral shifts of the n â π* and π â π* transitions of uracil based on a modified form of solvent reorganization energy.
Phys Chem Chem Phys
; 14(38): 13284-91, 2012 Oct 14.
Artigo
Inglês
| MEDLINE | ID: mdl-22918130
14.
ReaxFF molecular dynamics simulations of oxidation of toluene at high temperatures.
J Phys Chem A
; 116(40): 9811-8, 2012 Oct 11.
Artigo
Inglês
| MEDLINE | ID: mdl-22998396
15.
Effects of fuel additives on the thermal cracking of n-decane from reactive molecular dynamics.
J Phys Chem A
; 116(15): 3794-801, 2012 Apr 19.
Artigo
Inglês
| MEDLINE | ID: mdl-22435791
16.
Activation of propane C-H and C-C bonds by gas-phase Pt atom: a theoretical study.
Int J Mol Sci
; 13(7): 9278-9297, 2012.
Artigo
Inglês
| MEDLINE | ID: mdl-22942766
17.
[Transient emission spectra from OH, CH and C2 free radicals in the combustion reaction of n-decane].
Guang Pu Xue Yu Guang Pu Fen Xi
; 32(5): 1166-9, 2012 May.
Artigo
Chinês
| MEDLINE | ID: mdl-22827046
18.
[Spectroscopic measurement of intermediate free radicals of n-heptane in the combustion reaction].
Guang Pu Xue Yu Guang Pu Fen Xi
; 32(4): 898-901, 2012 Apr.
Artigo
Chinês
| MEDLINE | ID: mdl-22715748
19.
Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane.
J Comput Chem
; 32(16): 3440-55, 2011 Dec.
Artigo
Inglês
| MEDLINE | ID: mdl-21919016
20.
Computational study of the reaction mechanism of the methylperoxy self-reaction.
J Phys Chem A
; 115(46): 13534-41, 2011 Nov 24.
Artigo
Inglês
| MEDLINE | ID: mdl-22004094