Detalhe da pesquisa
1.
Periodic DFT calculations for the heterogeneous formation of 2-chlorothiophenoxy radical from 2-chlorothiophenol on Cu(111) surface in fly ash.
Ecotoxicol Environ Saf
; 274: 116186, 2024 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-38471341
2.
Formation of Pre-PCTA/DT Intermediates from 2-Chlorothiophenol on Silica Clusters: A Quantum Mechanical Study.
Int J Mol Sci
; 25(6)2024 Mar 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-38542458
3.
The effects of the gas-liquid interface and gas phase on Cl/ClO radical interaction with water molecules.
Phys Chem Chem Phys
; 25(34): 23296-23305, 2023 Aug 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37609804
4.
Theoretical insights into the degradation mechanisms, kinetics and eco-toxicity of oxcarbazepine initiated by OH radicals in aqueous environments.
J Environ Sci (China)
; 129: 189-201, 2023 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-36804235
5.
The Homogeneous Gas-Phase Formation Mechanism of PCNs from Cross-Condensation of Phenoxy Radical with 2-CPR and 3-CPR: A Theoretical Mechanistic and Kinetic Study.
Int J Mol Sci
; 23(11)2022 May 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35682547
6.
The mobility and solvation structure of a hydroxyl radical in a water nanodroplet: a Born-Oppenheimer molecular dynamics study.
Phys Chem Chem Phys
; 23(27): 14628-14635, 2021 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34196637
7.
DFT and AIMD insights into heterogeneous dissociation of 2-chlorothiophenol on CuO(111) surface: Impact of H2O and OH.
Chemosphere
; 359: 142228, 2024 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-38705407