QTCOVI – Theoretical and Computational Chemistry
QTCOVI – Theoretical and Computational Chemistry
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Víctor Luaña
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Critic: a new program for the topological analysis of solid-state electron densities
Topology and Properties of the Electron Density in Solids
Topological properties of the electron density of solids and molecules. Recent developments in Oviedo
Universal Features of the Topological Bond Properties of the Electron Density
A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density
Rigorous characterization of oxygen vacancies in ionic oxides
Polarity inversion in the electron density of BP crystal
Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal
Local compressibilities in crystals
Ionic properties of perovskites derived from topological analysis of their wave function
Non-nuclear Maxima of the Electron Density
Ions in crystals: The topology of the electron density in ionic materials. I. Fundamentals
Structural and chemical stability of halide perovskites
Static simulations of CaF 2 polymorphs
Low- and high-pressure ab initio equations of state for the alkali chlorides
Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program
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