Article ID Journal Published Year Pages File Type
5384846 Chemical Physics Letters 2011 5 Pages PDF
Abstract
►Formation of new molecule at high temperature and pressure. ► Enhanced diffusivity of protons as a precursor of covalent bonding. ► Strong non-ideal behaviour of CO2-HF mixture due to chemistry. ► Comparison of the ABINIT and VASP ab initio codes on thermodynamical properties.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
DFT simulations of CO2-HF mixture at extreme conditions: Thermodynamic and chemical properties
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