Imparting α-Borophene with High Work Function by Fluorine Adsorption A First-Principles Investigation

von Qian, Yin-Yin
Veröffentlicht in: Langmuir : the ACS journal of surfaces and colloids (2021)

Theoretical prediction regarding structural and thermodynamical characteristics of stable CH3PO2 isomers and unimolecular decomposition mechanisms of species CH3P(=O)2, CH3O-P=O, a...

von Kan, Wei
Veröffentlicht in: Journal of computational chemistry (2009)

First-principles calculations of the stability and electronic properties of the PbTiO3 (110) polar surface

von Zhang, Guo-Xu
Veröffentlicht in: Journal of computational chemistry (2009)

Combined DFT, QCISD(T), and G2 mechanism investigation for the reactions of carbon monophosphide CP with unsaturated hydrocarbons allene CH2CCH2 and methylacetylene CH3CCH

von Zhao, Yan-Li
Veröffentlicht in: Journal of computational chemistry (2007)

Theoretical investigation on the protonation reactions and products of the stable [N,C,C,S] isomers

von Kan, Wei
Veröffentlicht in: Journal of computational chemistry (2007)