Detalles de la búsqueda
1.
A study of the thermodynamics and mechanisms of the atmospherically relevant reaction dimethyl sulphide (DMS) with atomic chlorine (Cl) in the absence and presence of water, using electronic structure methods.
Phys Chem Chem Phys
; 25(6): 4780-4793, 2023 Feb 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-36692209
2.
Comment on "Impact of water on the BrO + HO2 gas-phase reaction: mechanism, kinetics and products" by N. T. Tsona, S. Tang and L. Du, Phys. Chem. Chem. Phys., 2019, 21, 20296.
Phys Chem Chem Phys
; 23(10): 6309-6315, 2021 Mar 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-33735337
3.
The Atmospherically Important Reaction of Hydroxyl Radicals with Methyl Nitrate: A Theoretical Study Involving the Calculation of Reaction Mechanisms, Enthalpies, Activation Energies, and Rate Coefficients.
J Phys Chem A
; 121(35): 6554-6567, 2017 Sep 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-28792762
4.
Direct Measurements of Unimolecular and Bimolecular Reaction Kinetics of the Criegee Intermediate (CH3)2COO.
J Phys Chem A
; 121(1): 4-15, 2017 Jan 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-27755879
5.
Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis.
Chemistry
; 22(13): 4469-82, 2016 Mar 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-26880648
6.
A theoretical study of the atmospherically important radical-radical reaction BrO + HO2; the product channel O2(a1Δg) + HOBr is formed with the highest rate.
Phys Chem Chem Phys
; 18(44): 30554-30569, 2016 Nov 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-27785502
7.
A Study of H2O2 with Threshold Photoelectron Spectroscopy (TPES) and Electronic Structure Calculations: Redetermination of the First Adiabatic Ionization Energy (AIE).
J Phys Chem A
; 120(27): 5220-9, 2016 Jul 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-27045948
8.
Simulation of the photodetachment spectrum of HHfO- using coupled-cluster calculations.
J Chem Phys
; 145(24): 244303, 2016 Dec 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-28010072
9.
Simulation of the single-vibronic-level emission spectra of HAsO and DAsO.
J Chem Phys
; 144(18): 184303, 2016 May 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-27179480
10.
Corrigendum: Difluorocarbene studied with Threshold Photoelectron Spectroscopy (TPES): Measurement of the first Adiabatic Ionization Energy (AIE) of CF2.
Chemistry
; 26(66): 15337, 2020 Nov 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-33241898
11.
A theoretical study of the mechanism of the atmospherically relevant reaction of chlorine atoms with methyl nitrate, and calculation of the reaction rate coefficients at temperatures relevant to the troposphere.
Phys Chem Chem Phys
; 17(11): 7463-76, 2015 Mar 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-25704917
12.
Reaction between CH3O2 and BrO radicals: a new source of upper troposphere lower stratosphere hydroxyl radicals.
J Phys Chem A
; 119(19): 4618-32, 2015 May 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-25768043
13.
Rate coefficients of the Cl + CH3C(O)OCH3 â HCl + CH3C(O)OCH2 reaction at different temperatures calculated by transition-state theory with ab initio and density functional theory reaction paths.
J Phys Chem A
; 118(11): 2040-55, 2014 Mar 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-24533502
14.
Simulation of the single-vibronic-level emission spectrum of HPS.
J Chem Phys
; 140(19): 194311, 2014 May 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-24852542
15.
Rate coefficients of the CF3CHFCF3 + H â CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.
J Comput Chem
; 34(7): 545-57, 2013 Mar 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-23115115
16.
Simulated photodetachment spectra of AlH2(-).
J Chem Phys
; 139(1): 014301, 2013 Jul 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-23822297
17.
Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes.
J Comput Chem
; 33(26): 2049-57, 2012 Oct 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-22707403
18.
Spectroscopy of the simplest Criegee intermediate CH2OO: simulation of the first bands in its electronic and photoelectron spectra.
Chemistry
; 18(39): 12411-23, 2012 Sep 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-22907644
19.
Direct measurement of Criegee intermediate (CH2OO) reactions with acetone, acetaldehyde, and hexafluoroacetone.
Phys Chem Chem Phys
; 14(30): 10391-400, 2012 Aug 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-22481381
20.
Franck-Condon simulation of the photoelectron spectrum of AsCl2 and the photodetachment spectrum of AsCl 2â» employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl2.
J Comput Chem
; 32(8): 1648-60, 2011 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-21328405