Listar por autoría "6c31e798-8fa3-4e81-ba60-2205920049f1"
Mostrando ítems 1-3 de 3
-
Beta-Bi2O3 under compression: Optical and elastic properties and electron density topology analysis
Pereira, André L. J.; Gomis Hilario, Óscar; Sans, Juan A.; Contreras García, Julia; Manjón, F. J.; Rodríguez Hernández, P.; Muñoz, Alfonso; Beltran, Armando American Physical Society (2016-06)We report a joint experimental and theoretical study of the optical properties of tetragonal bismuth oxide (β−Bi2O3) at high pressure by means of optical absorption measurements combined with ab initio electronic band ... -
Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index
Andres, Juan; Berski, Slawomir; Contreras García, Julia; González Navarrete, Patricio American Chemical Society (2014-02)The molecular mechanism for the NH3 + LiH → LiNH2 + H2 reaction has been elucidated by the combined use of quantum theory of atoms in molecules (QTAIM) and noncovalent interactions (NCI) index. The topology of the electron ... -
Nine questions on energy decomposition analysis
Andres, Juan; Ayers, Paul; A. Boto, Roberto; Carbo-Dorca, Ramon; Chermette, henry; Cioslowski, Jerzy; Contreras‐García, Julia; Cooper, David L.; Frenking, Gernot; Gatti, Carlo; Heidar-Zadeh, Farnaz; Joubert, Laurent; Martín Pendás, Angel; Matito, Eduard Wiley (2019-06-28)The paper collects the answers of the authors to the following questions: Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes? ...