Zobrazeno 1 - 10
of 18
pro vyhledávání: '"José G. Parra"'
Publikováno v:
Heliyon, Vol 6, Iss 6, Pp e04199- (2020)
The nature of the interaction between the molecules of the sodium dodecyl sulfate surfactant forming two crystal phases, one anhydrous, NaC12H25O4S and the other, NaC12H25O4S.H2O, hydrated with one water molecule for unit cell, has been studied in de
Externí odkaz:
https://doaj.org/article/e15d57caa10b4b93b79d24861386342c
Autor:
José G. Parra, Yosslen R. Aray
Publikováno v:
Avances en Química, Vol 6, Iss 3, Pp 79-88 (2011)
Using the method of solvation Conductor-like Screening Model (COSMO) and the method of Amovilli-Menucci GAMESS program content, we estimated the free energies of van der Waals and electrostatic of organic molecules in their dielectric medium. With th
Externí odkaz:
https://doaj.org/article/fc26e3b24426427eb306cf0c6fec6352
Publikováno v:
Journal of Molecular Liquids. 376:121430
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2de62e2818cb1cf7289efb3783cd47dd
https://doi.org/10.1016/j.molliq.2023.121430
https://doi.org/10.1016/j.molliq.2023.121430
Autor:
Raiza Hernández-Bravo, Alma D. Miranda, José G. Parra, Juan M. Alvarado-Orozco, José M. Domínguez-Esquivel, Vladimiro Mujica
Publikováno v:
Computational and Theoretical Chemistry. 1210:113640
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c95f8beda9d1dd233f273db7c1a1f56f
https://doi.org/10.1016/j.comptc.2022.113640
https://doi.org/10.1016/j.comptc.2022.113640
Publikováno v:
Molecular Simulation. 43:644-655
The Nudged Elastic Band (NEB) method is an algorithm to search the minimum energy path (MEP), which has been successfully applied for studying several processes that involve solid-state models; however, it has not been widely tested in discrete molec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::542eca807f2a181bc186749ce31ccfbf
https://doi.org/10.1080/08927022.2017.1287910
https://doi.org/10.1080/08927022.2017.1287910
Publikováno v:
ACI Avances en Ciencias e Ingenierías. 11
En este trabajo, la distribucion de las moleculas de 1-butanol y 2-butanol en los sistemas agua/n-octano y agua/SDS/n-octano fue determinada usando las herramientas gmx-density y gmx-densmap del programa gromacs con la finalidad de complementar a niv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb412cafb2443cccc98d4b607e13a42c
https://doi.org/10.18272/aci.v11i2.1289
https://doi.org/10.18272/aci.v11i2.1289