Detalhe da pesquisa
1.
Theoretical Study of the Photochemical Mechanisms of the Electronic Quenching of NO(A2Σ+) with CH4, CH3OH, and CO2.
J Phys Chem A
; 127(34): 7228-7240, 2023 Aug 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-37552562
2.
Photophysical Outcomes of Water-Solvated Heterocycles: Single-Conformation Ultraviolet and Infrared Spectroscopy of Microsolvated 2-Phenylpyrrole.
J Phys Chem A
; 127(50): 10540-10554, 2023 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38085923
3.
Computationally Probing the Mechanism of the Blue-Light-Driven O-H Functionalization of Alcohols by Aryldiazoacetates: Photobasicity or Carbene Chemistry.
J Org Chem
; 87(9): 6212-6223, 2022 May 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-35422121
4.
Reactive quenching of NO (A2Σ+) with H2O leads to HONO: a theoretical analysis of the reactive and nonreactive electronic quenching mechanisms.
Phys Chem Chem Phys
; 24(43): 26717-26730, 2022 Nov 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-36306798
5.
Computational Investigation of the Formation of Substituted Isoindole N-Oxides through the Photo-oxidative Cyclization of 2'-Alkynylacetophenone Oximes.
J Org Chem
; 86(21): 15020-15032, 2021 Nov 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34668707
6.
Mechanistic Investigation of the Formation of Isoindole N-Oxides in the Electron Transfer-Mediated Oxidative Cyclization of 2'-Alkynylacetophenone Oximes.
J Org Chem
; 86(1): 693-708, 2021 01 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-33337137
7.
Structure-Photochemical Function Relationships in the Photobasicity of Aromatic Heterocycles Containing Multiple Ring Nitrogen Atoms.
J Phys Chem A
; 125(1): 13-24, 2021 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33373234
8.
Stereodynamic Control of Collision-Induced Nonadiabatic Dynamics of NO (A2Σ+) with H2, N2, and CO: Intermolecular Interactions Drive Collision Outcomes.
J Phys Chem A
; 125(40): 8803-8815, 2021 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34606268
9.
Dynamical signatures from competing, nonadiabatic fragmentation pathways of S-nitrosothiophenol.
Phys Chem Chem Phys
; 22(21): 12187-12199, 2020 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32426796
10.
Structure-Photochemical Function Relationships in Nitrogen-Containing Heterocyclic Aromatic Photobases Derived from Quinoline.
J Phys Chem A
; 124(13): 2537-2546, 2020 Apr 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-32196344
11.
Computational Investigation of Substituent Effects on the Formation and Intramolecular Cyclization of 2'-Arylbenzaldehyde and 2'-Arylacetophenone Oxime Ether Radical Cations.
J Org Chem
; 84(22): 14659-14669, 2019 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31687813
12.
Nonstatistical Dissociation Dynamics of Nitroaromatic Chromophores.
J Phys Chem A
; 123(19): 4262-4273, 2019 May 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-31038954
13.
Simultaneous evaluation of multiple rotationally excited states of H3(+), H3O(+), and CH5(+) using diffusion Monte Carlo.
J Phys Chem A
; 118(35): 7206-20, 2014 Sep 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-24053598
14.
Calculating time-resolved differential absorbance spectra for ultrafast pump-probe experiments with surface hopping trajectories.
J Chem Phys
; 141(15): 154108, 2014 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25338882
15.
How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: a simple generalization of ground-state Kubo theory.
J Chem Phys
; 141(1): 014107, 2014 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25005277
16.
Diffusion Monte Carlo in internal coordinates.
J Phys Chem A
; 117(32): 7009-18, 2013 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-23410209
17.
Using fixed-node diffusion Monte Carlo to investigate the effects of rotation-vibration coupling in highly fluxional asymmetric top molecules: application to H2D+.
J Chem Phys
; 138(3): 034105, 2013 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23343266
18.
Unraveling rotation-vibration mixing in highly fluxional molecules using diffusion Monte Carlo: applications to H3+ and H3O+.
J Chem Phys
; 136(7): 074101, 2012 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-22360230
19.
Chiroptical characterization tools for asymmetric small molecules - experimental and computational approaches for electronic circular dichroism (ECD) and anisotropy spectroscopy.
RSC Adv
; 11(3): 1635-1643, 2021 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-35424126
20.
Diffusion Monte Carlo approaches for evaluating rotationally excited states of symmetric top molecules: application to H(3)O(+) and D(3)O(+).
J Phys Chem A
; 113(45): 12706-14, 2009 Nov 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-19678634