Zobrazeno 1 - 10
of 44
pro vyhledávání: '"Tiago Vinicius Alves"'
Publikováno v:
Química Nova, Vol 46, Iss 7, Pp 691-697 (2023)
EFFECTS OF MULTIPLE STRUCTURES AND TORSIONAL ANHARMONICITY FOR THE HYDROGEN ABSTRACTION REACTIONS OF THE THMETHYL BUTANOATE BY H RADICAL. Thermal rate constants for the hydrogen abstraction reactions of the methyl butanoate (MB) by H radical were est
Externí odkaz:
https://doaj.org/article/c3aba0da83d042828203657207531f3a
Autor:
Tiago Vinicius Alves
Publikováno v:
Biblioteca Digital de Teses e Dissertações da USPUniversidade de São PauloUSP.
Neste estudo, parâmetros estruturais, energéticos e da frequências vibracionais para os estados X 3Σ- e A 3II do radical CNN e X 2II das espécies iônicas CNN+ e CNN- foram obtidos no nível de teoria CCSD(T)/CBST-5. No estudo termoquímico, os
Autor:
Tiago Vinicius Alves
Publikováno v:
Biblioteca Digital de Teses e Dissertações da USPUniversidade de São PauloUSP.
A busca de uma melhor compreensão dos ciclos químicos que ocorrem na atmosfera de Titan, um dos satélites naturais de Saturno, tem posto em relevância a importância de reações químicas envolvendo nitrogênio atômico e hidrocarbonetos, princi
Publikováno v:
The Journal of Physical Chemistry A. 126:4791-4800
Thermal rate coefficients for the hydrogen abstraction reactions of prenol (3-methyl-2-butenol) by a hydrogen atom were calculated with the multipath canonical variational theory with small-curvature tunneling (MP-CVT/SCT). The conformational search
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fa369f34201afd208870007eafe8355
https://doi.org/10.1021/acs.jpca.2c03305
https://doi.org/10.1021/acs.jpca.2c03305
Publikováno v:
Computational and Theoretical Chemistry. 1222:114073
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d51cbf490a83b95cf027ae9535e1f37c
https://doi.org/10.1016/j.comptc.2023.114073
https://doi.org/10.1016/j.comptc.2023.114073
Publikováno v:
Physical Chemistry Chemical Physics. 22:14246-14254
Thermal rate constants for the hydrogen abstraction reactions of (E)-2-butenal by hydrogen atoms were calculated, for the first time, using the multipath canonical variational theory with small-curvature tunneling (MP-CVT/SCT). After a torsional pote
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b654e8743ac1cccf784b3d1f4ce01265
https://doi.org/10.1039/d0cp02142c
https://doi.org/10.1039/d0cp02142c
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(44)
Thermal rate coefficients for the hydrogen-abstraction reactions of 3-butenal by a hydrogen atom were obtained applying multipath canonical variational theory with small-curvature tunneling (MP-CVT/SCT). Torsional anharmonicity due to the hindered ro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::87bdc6da94fd8e10891624912801ba15
https://pubmed.ncbi.nlm.nih.gov/34751697
https://pubmed.ncbi.nlm.nih.gov/34751697
Autor:
Shik Chi Edman Tsang, Tong Li, Yun-Liang Soo, Tai-Sing Wu, Shengda D. Pu, Simson Wu, Alex W. Robertson, Weikai Xiang, Jiaying Mo, Eduardo C. M. Barbosa, Yiyang Li, Pedro H. C. Camargo, Yuancheng Sun, Winson C. H. Kuo, Tiago Vinicius Alves
Traditionally, bandgap materials are a prerequisite to photocatalysis since they can harness a reasonable range of the solar spectrum. However, the high impedance across the bandgap and the low concentration of intrinsic charge carriers have limited
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59194997da3e447f2bedcb399d03c2dd
https://ora.ox.ac.uk/objects/uuid:5cb78320-2134-425a-8a31-8860638ec3f9
https://ora.ox.ac.uk/objects/uuid:5cb78320-2134-425a-8a31-8860638ec3f9
Publikováno v:
Journal of Computational Chemistry. 41:231-239
The rate constants and H/D kinetic isotope effect for hydrogen abstraction reactions involving isotopomers of methyl formate by methyl radical are computed employing methods of the variational transition state theory (VTST) with multidimensional tunn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7418c0ef6198eb549c99ce3f3ab1c746
https://doi.org/10.1002/jcc.26092
https://doi.org/10.1002/jcc.26092
Autor:
Tiago Vinicius Alves, Maiara Passos
Publikováno v:
Chemical Physics Letters. 801:139723
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fefab89b7934f42dbd5bc39acbaeb3fb
https://doi.org/10.1016/j.cplett.2022.139723
https://doi.org/10.1016/j.cplett.2022.139723