QTCOVI – Theoretical and Computational Chemistry
QTCOVI – Theoretical and Computational Chemistry
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M. Flórez
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Universal compressibility behaviour of ions in ionic crystals
First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides
Microscopic Study of the Rock Salt-Caesium Chloride Phase Stability in Alkali Halides
Structural and chemical stability of halide perovskites
Energetics of the RbF+CaF2->RbCaF3 solid state reaction: A first-principles study
Stability of B1 and B2 phases from electronic density topology considerations
Static simulations of Cu + centers in alkali halides
Pressure-induced B1-B2 phase transition in alkali halides: General aspects from first-principles calculations.
Static simulations of CaF 2 polymorphs
Low- and high-pressure ab initio equations of state for the alkali chlorides
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