J. M. Recio

Latest

Chemical Interactions and Spin Structure in (O 2 ) 4 : Implications for the ε-O 2 Phase
Bases for Understanding Polymerization under Pressure: The Practical Case of CO2
Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals.
Universal compressibility behaviour of ions in ionic crystals
How electron localization function quantifies and pictures chemical changes in a solid: The B3 -> B1 pressure induced phase transition in BeO
Spinodal equation of state for rutile TiO2
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
Rigorous characterization of oxygen vacancies in ionic oxides
Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal
Quantum-mechanical analysis of the equation of state of anatase TiO 2
Theoretical explanation of the uniform compressibility behavior observed in oxide spinels
A theoretical study of the cluster vibrations in Cr2O2,Cr2O3, and Cr2O4
First principles study of polyatomic clusters of AlN, GaN, and InN. 1. Structure, stability, vibrations, and ionization
First principles study of polyatomic clusters of AlN, GaN, and InN. 2. Chemical bonding
Local compressibilities in crystals
Theoretical characterization of the high-pressure phases of PbF2
Transition path for the B3 reversible arrow B1 phase transformation in semiconductors
Strategies for determining and using ab initio interionic potentials
Atomistic calculations of dopant binding energies in ZnGeP<sub>2</sub>
Universal-binding-energy relations across the rock-salt–cesium chloride phase transition in alkali halides
Derivation of electron-gas interatomic potentials from quantum-mechanical descriptions of ions in crystals
Effects of a quantum crystal potential on the derivation of electron gas interionic energies
Energetics of the RbF+CaF2->RbCaF3 solid state reaction: A first-principles study
INFERENCE OF CRYSTAL PROPERTIES FROM CLUSTER MAGNITUDES
Modeling the O 2 − - O 2 − interaction for atomistic simulations
Stability of B1 and B2 phases from electronic density topology considerations
Theoretical study of the coordination of the Cr3+ ion in alpha-Al2O3
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
Exact versus truncated spectrally resolved exchange in ab initio calculations
LOCAL WAVE-FUNCTIONS FOR MULTINEGATIVE IONS IN SOLIDS
THEORETICAL D-D SPECTRUM OF CR3+MGO