Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Danylo Alves da Silva"'
Publikováno v:
Journal of Molecular Structure. 1134:360-368
The density functional theory was used to carry out a systematic investigation about the conformational and vibrational analyses of tetraethoxysilane (TEOS) and its hydrolysis products (Si(OCH 2 CH 3 ) 4− n (OH) n , n = 1–4). All possible potenti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d592646c19803cb3895c8622f0c1ee0b
https://doi.org/10.1016/j.molstruc.2016.12.104
https://doi.org/10.1016/j.molstruc.2016.12.104
Autor:
Danylo Alves da Silva, Maria José Xavier, Ricardo O. Freire, José Diogo L. Dutra, Nivan B. da Costa, Iara F. Gimenez
Publikováno v:
Journal of Molecular Structure. 1205:127517
Investigations of intermolecular interactions are of great interest and many studies in this field focus on the use of theoretical computational chemistry. Commonly the systems of interest comprise molecules with hundreds of atoms, limiting the use o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::defebee5b602bd7f94a32f884f029f88
https://doi.org/10.1016/j.molstruc.2019.127517
https://doi.org/10.1016/j.molstruc.2019.127517
Autor:
Edna S. Machado, Aloísio de Jesus Santana, Katia Júlia de Almeida, Viviane C. Felicíssimo, Danylo Alves da Silva
Publikováno v:
Applied Physics B. 122
In this study it has been carried out theoretical simulations of ab-initio molecular dynamics of the C–H photo-dissociation of methane induced by femtosecond laser pulses. Our discussion about the reaction mechanism leading to the formation of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76f230fd429ba2f0ce53d90199376833
https://doi.org/10.1007/s00340-015-6303-x
https://doi.org/10.1007/s00340-015-6303-x