Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Dolores García Toral"'
Autor:
Raúl Mendoza-Báez, Dolores García-Toral, Juan Francisco Rivas-Silva, Akari Narayama Sosa Camposeco, Sandra Esteban Gómez, Gregorio Hernández Cocoletzi, Antonio Flores-Riveros
Publikováno v:
ACS Omega, Vol 9, Iss 2, Pp 2920-2930 (2024)
Externí odkaz:
https://doaj.org/article/861d77fb23b749ea9eb03ce08aafab9d
Autor:
Dolores García-Toral, Raúl Mendoza Báez, Jonatan I. Sánchez S, Antonio Flores-Riveros, Gregorio H. Cocoletzi, J. F. Rivas-Silva
Publikováno v:
ACS Omega, Vol 6, Iss 23, Pp 14824-14837 (2021)
Externí odkaz:
https://doaj.org/article/0e33b9485e264f0989ce9ccabeb8ddc9
Autor:
Dolores García-Toral, Raúl Mendoza-Báez, Ernesto Chigo-Anota, Antonio Flores-Riveros, Víctor M. Vázquez-Báez, Gregorio Hernández Cocoletzi, Juan Francisco Rivas-Silva
Publikováno v:
Symmetry, Vol 14, Iss 5, p 964 (2022)
Based on the Density Functional Theory (DFT) calculations, we analyze the structural and electronic properties of boron phosphide nanotubes (BPNTs) as functions of chirality. The DFT calculations are performed using the M06-2X method in conjunction w
Externí odkaz:
https://doaj.org/article/35591a9d6d764f3f9f37c49790df3f6f
Autor:
D.M. Hoat, Dolores García-Toral, Duy Nguyen, J.F. Rivas-Silva, Vo Van On, Gregorio H. Cocoletzi
Publikováno v:
Physica E: Low-dimensional Systems and Nanostructures. 137:115023
Herein, we introduce a new Janus monolayer, namely MgFCl, where its structural, electronic, and optical properties are systematically investigated by means of first-principles calculations. It is demonstrated that MgFCl single layer is structurally a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8bdf717a47f1b0081a6f8b910f879b46
https://doi.org/10.1016/j.physe.2021.115023
https://doi.org/10.1016/j.physe.2021.115023
Publikováno v:
Theoretical Chemistry Accounts. 139
We study the encapsulation of anticancer drug, where a Carboplatin molecule gets inside a BN nanotube (14,0), via DFT and semiempirical method PM7-based calculations. In particular, we analyze the multipolar electric and non-covalent interactions amo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::488e7674b934fa53f0ae5f2230d9d520
https://doi.org/10.1007/s00214-020-02665-1
https://doi.org/10.1007/s00214-020-02665-1
Autor:
Maria del Rosario Melchor Martínez, Dolores García Toral, Martin Salazar Villanueva, Ernesto Chigo Anota, Lorenzo Tepech Carrillo
Publikováno v:
Superlattices and Microstructures. 89:319-328
DFT−GGA calculations were carried out in order to analyze the structural and electronic properties of Boron Nitride nanotubes (BNNTs) for two cases: pristine and non-stoichiometric, this last rich in atoms of Nitrogen as Boron. After geometric opti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ec4259cf7da5d264282f8b9de284060b
https://doi.org/10.1016/j.spmi.2015.11.020
https://doi.org/10.1016/j.spmi.2015.11.020
Autor:
Dolores García-Toral, Minerva González-Melchor, J.F. Rivas-Silva, Efrain Meneses-Juárez, Gregorio H. Cocoletzi, José Cano-Ordaz
Publikováno v:
The journal of physical chemistry. B. 122(22)
Classical molecular dynamics (MD) and density functional theory (DFT) calculations are developed to investigate the dopamine and caffeine encapsulation within boron nitride (BN) nanotubes (NT) with (14,0) chirality. Classical MD studies are done at c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20ccfa56ae5926462e14215c59d1e42f
https://pubmed.ncbi.nlm.nih.gov/29761705
https://pubmed.ncbi.nlm.nih.gov/29761705
Autor:
J. Castro-Medina, M. López-Fuentes, L. Morales de la Garza, S. Torres-Morales, Dolores García-Toral, A. Sánchez-Castillo, Gregorio H. Cocoletzi
Publikováno v:
Journal of molecular modeling. 23(4)
First-principles total-energy calculations were performed to investigate the structural and electronic properties of thymine (T) adsorption on pristine and Al-doped two-dimensional hexagonal boron nitride (2D-hBN) surfaces. Periodic density functiona
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46a2bc06b174678db791ee142e81975c
https://pubmed.ncbi.nlm.nih.gov/28285442
https://pubmed.ncbi.nlm.nih.gov/28285442