Cargando…
Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate
A simple semi-empirical approach is proposed to calculate structure and properties of crystals under pressure at fixed temperatures. The computed semi-empirical pressure dependencies for guanidinium perchlorate are in good agreement with available experimental data. Ab initio results within quasi-ha...
Autores principales: | Korabel'nikov, Dmitry V., Zhuravlev, Yuriy N. |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2020
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057916/ https://www.ncbi.nlm.nih.gov/pubmed/35516730 http://dx.doi.org/10.1039/d0ra08588j |
Ejemplares similares
-
The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities
por: Korabel'nikov, Dmitry V., et al.
Publicado: (2019) -
Ab initio calculations of light ion reactions
por: Navrátil, P, et al.
Publicado: (2012) -
Accurate Ab Initio Calculation of Molecular Constants
por: Kotochigova, S., et al.
Publicado: (1998) -
Study of Interatomic Potentials in ZnS—Crystal-GRID Experiments Versus Ab Initio Calculations
por: Koch, Timo, et al.
Publicado: (2000) -
Crystal structure of rare earth and group III nitride alloys by ab initio calculations
por: Winiarski, Maciej J., et al.
Publicado: (2020)