Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Antonio Gamboa-Suárez"'
Publikováno v:
Carbon Trends, Vol 9, Iss , Pp 100197- (2022)
Despite being the basic building block of most carbon materials used in high and ultra-high temperature applications, the mechanical properties of graphene at such temperatures remain totally unknown. Here we compute these properties using tensile mo
Externí odkaz:
https://doaj.org/article/60970336fe8e4429bd22a31ae2964559
Autor:
Anthoni Alcaraz-Torres, Antonio Gamboa-Suárez, Jorge Hernández-Cobos, Ramón Hernández-Lamoneda
Publikováno v:
Physical Review B. 107
Autor:
Cercis Morera-Boado, Antonio Gamboa-Suárez, Margarita I. Bernal-Uruchurtu, Ramón Hernández-Lamoneda
Publikováno v:
The Journal of Physical Chemistry A. 124:7692-7709
This work evaluates the performance of different DFT models in the accurate prediction of the guest–host intermolecular potentials for the ground and excited states of Br2 in the tetrakaidecahedral...
Publikováno v:
The Journal of Chemical Physics. 156:124302
We present a detailed theoretical characterization of the structure and interactions in dichlorine clathrate hydrate cages. In the case of the dodecahedral cage, there is clear evidence of the presence of halogen bonding, whereas in the tetrakaidecah
Publikováno v:
Chemical Physics Letters. 502:14-22
The solvation dynamics of an ammonia molecule seeded into a droplet of 4He containing N = 1 – 25 4He atoms are studied using the diffusion Monte Carlo method. Excited states are computed using the fixed-node procedure. The reduction of ∼3–5% in
Autor:
Antonio Gamboa Suárez, Fernando Cortés
Publikováno v:
Educación Química. 3:258
El pasado determina al presente y éste es la condena del futuro. Toda causa provoca un único efecto. El comportamiento del Universo es absolutamente preda cible. Y no hay más; el caos y el azar desaparecerán cuando superemos nuestra ignorancia. A
Autor:
Antonio Gamboa Suárez
Publikováno v:
Educación Química. 6:104
¿Podemos imaginar cómo sería nuestro mundo sin la existencia de plásticos, hules, pinturas y fibras sintéticas? La mayoría de los objetos que nos rodean y que utilizamos en la vida cotidiana están hechos o tienen partes elaboradas con alguno d
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2018, 149 (7), pp.072334. ⟨10.1063/1.5026688⟩
Journal of Chemical Physics, American Institute of Physics, 2018, 149 (7), pp.072334. ⟨10.1063/1.5026688⟩
Isomerization kinetics of molecules in the gas phase naturally falls on the microcanonical ensemble of statistical mechanics, which for small systems might significantly differ from the more traditional canonical ensemble. In this work, we explore th
Publikováno v:
The Journal of Chemical Physics. 146:144311
The guest-host intermolecular potentials for the valence excited states of Br2 in the tetrakaidecahedral(T) and pentakaidecahedral(P) clathrate cages have been calculated using ab initio local correlation methods. We find that the excited states are
Publikováno v:
The Journal of Chemical Physics. 146:084501
The spectroscopic properties of bromine in aqueous systems suggest it can behave as either hydrophilic or hydrophobic solute. In small water clusters, the halogen bond and the hydrogen-halogen interaction are responsible for its specific way of bindi