Zobrazeno 1 - 10
of 63
pro vyhledávání: '"Jose M. Hermida-Ramón"'
Autor:
Tamara Martínez-Senra, Sonia Losada-Barreiro, Jose M. Hermida-Ramón, Ana M. Graña, Carlos Bravo-Díaz
Publikováno v:
Antioxidants, Vol 12, Iss 2, p 484 (2023)
The composition and structure of the interfacial region of emulsions frequently determine its functionality and practical applications. In this work, we have integrated theory and experiments to enable a detailed description of the location and orien
Externí odkaz:
https://doaj.org/article/0d89a1123d9e4e4dbb8853e2232054d4
Publikováno v:
Journal of Chemical Information and Modeling. 61:4455-4461
Financiado para publicación en acceso aberto: Universidade de Vigo/CISUG Herein, it is shown how anion recognition in highly polar solvents by neutral metal-free receptors is feasible when multiple hydrogen bonding and anion−π interactions are su
Publikováno v:
Investigo. Repositorio Institucional de la Universidade de Vigo
Universidade de Vigo (UVigo)
Universidade de Vigo (UVigo)
First principles molecular dynamics simulations were carried out in several systems built to simulate solutions of S2- in NaOH 20 M. The simulations were performed in an NVT-ensemble at 300 K for eleven picoseconds. The obtained results confirm previ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d390caf061ff92644e860d9102de7fa9
https://hdl.handle.net/11093/3120
https://hdl.handle.net/11093/3120
Autor:
Sonia Losada-Barreiro, Jose M. Hermida-Ramón, Marcos Mandado-Alonso, Ana M. Graña, Ángeles Peña-Gallego, Ricardo A. Mosquera
Publikováno v:
EDULEARN Proceedings.
Autor:
Ángeles Peña-Gallego, Ricardo A. Mosquera, Marcos Mandado, Ana M. Graña, Jose M. Hermida-Ramón
Publikováno v:
EDULEARN Proceedings.
Publikováno v:
Journal of Molecular Liquids. 292:111300
In the current work, in order to model a free electron solvated in water, we have implemented a method to represent the molecular charge distribution as a set of Slater-type functions within the framework of a QM/MM method called QMSTAT. Also, it has
Autor:
Jorge Bravo, Gabriele Albertin, Gianluigi Zanardo, Nuria Álvarez-Pazos, Stefano Antoniutti, Jose M. Hermida-Ramón, Soledad García-Fontán
Trichlorostannyl complexes [Ru(SnCl3) (Cp')L] (2a-c) were prepared by treatment of optically active half-sandwich chlorocomplexes [RuCl(Cp')L] (1a-c) with an excess of SnCl2.2H2O in ethanol. Treatment of trichlorostannyl complexes 2a-c with NaBH4 aff
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::63430b3a2b1dc6a1616c94acbd98d1c3
http://hdl.handle.net/10278/3703121
http://hdl.handle.net/10278/3703121
Publikováno v:
European Journal of Inorganic Chemistry. 2015:4024-4031
A theoretical analysis was performed on reactions involving iridium alkoxycarbene complex [IrCp*Cl{=C(OCH3)CHCPh2}(PPh2Me)]PF6 (Cp* = pentamethylcyclopentadienyl), which can undergo aminolysis or heterolytic cleavage of the carbon(sp3)–oxygen bond.
Publikováno v:
ChemPhysChem. 15:4067-4076
In this study, we analyzed the Raman spectrum of a water molecule adsorbed on a cluster of 20 silver atoms, and the plasmonic electromagnetic effect of the silver surface was also considered to give a theoretical prediction of the surface-enhanced Ra
Publikováno v:
Phys. Chem. Chem. Phys.. 16:6108-6117
Subphthalocyanines (SubPcs) are 14 π-electron aromatic macrocycles containing three 1,3-diiminoisoindol units N-fused around a central boron atom. Their particular concave π-extended structure makes them potentially useful in fields related to opto