<?xml version="1.0" encoding="utf-8" standalone="yes"?><rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom"><channel><title>J. M. Recio | QTCOVI – Theoretical and Computational Chemistry</title><link>https://qtcovi.github.io/author/j.-m.-recio/</link><atom:link href="https://qtcovi.github.io/author/j.-m.-recio/index.xml" rel="self" type="application/rss+xml"/><description>J. M. Recio</description><generator>Hugo Blox Builder (https://hugoblox.com)</generator><language>en-us</language><lastBuildDate>Tue, 01 Jan 2013 00:00:00 +0000</lastBuildDate><image><url>https://qtcovi.github.io/media/icon_hu11734318148517933569.png</url><title>J. M. Recio</title><link>https://qtcovi.github.io/author/j.-m.-recio/</link></image><item><title>Chemical Interactions and Spin Structure in (O 2 ) 4 : Implications for the ε-O 2 Phase</title><link>https://qtcovi.github.io/publication/2013-chemical-interactions-and-spin-structure-in-o-2-4-implications-for-the-o-2-phase/</link><pubDate>Tue, 01 Jan 2013 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2013-chemical-interactions-and-spin-structure-in-o-2-4-implications-for-the-o-2-phase/</guid><description/></item><item><title>Bases for Understanding Polymerization under Pressure: The Practical Case of CO2</title><link>https://qtcovi.github.io/publication/2009-bases-for-understanding-polymerization-under-pressure-the-practical-case-of-co2/</link><pubDate>Thu, 01 Jan 2009 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2009-bases-for-understanding-polymerization-under-pressure-the-practical-case-of-co2/</guid><description/></item><item><title>Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals.</title><link>https://qtcovi.github.io/publication/2009-computation-of-local-and-global-properties-of-the-electron-localization-function/</link><pubDate>Thu, 01 Jan 2009 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2009-computation-of-local-and-global-properties-of-the-electron-localization-function/</guid><description/></item><item><title>Universal compressibility behaviour of ions in ionic crystals</title><link>https://qtcovi.github.io/publication/2009-universal-compressibility-behaviour-of-ions-in-ionic-crystals/</link><pubDate>Thu, 01 Jan 2009 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2009-universal-compressibility-behaviour-of-ions-in-ionic-crystals/</guid><description/></item><item><title>How electron localization function quantifies and pictures chemical changes in a solid: The B3 -> B1 pressure induced phase transition in BeO</title><link>https://qtcovi.github.io/publication/2008-how-electron-localization-function-quantifies-and-pictures-chemical-changes-in-a/</link><pubDate>Tue, 01 Jan 2008 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2008-how-electron-localization-function-quantifies-and-pictures-chemical-changes-in-a/</guid><description/></item><item><title>Spinodal equation of state for rutile TiO2</title><link>https://qtcovi.github.io/publication/2003-spinodal-equation-of-state-for-rutile-tio2/</link><pubDate>Wed, 01 Jan 2003 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2003-spinodal-equation-of-state-for-rutile-tio2/</guid><description/></item><item><title>First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides</title><link>https://qtcovi.github.io/publication/2002-first-principles-study-of-the-rocksalt-cesium-chloride-relative-phase-stability-/</link><pubDate>Tue, 01 Jan 2002 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2002-first-principles-study-of-the-rocksalt-cesium-chloride-relative-phase-stability-/</guid><description/></item><item><title>Microscopic Study of the Rock Salt-Caesium Chloride Phase Stability in Alkali Halides</title><link>https://qtcovi.github.io/publication/2002-microscopic-study-of-the-rock-salt-caesium-chloride-phase-stability-in-alkali-ha/</link><pubDate>Tue, 01 Jan 2002 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2002-microscopic-study-of-the-rock-salt-caesium-chloride-phase-stability-in-alkali-ha/</guid><description/></item><item><title>Rigorous characterization of oxygen vacancies in ionic oxides</title><link>https://qtcovi.github.io/publication/2002-rigorous-characterization-of-oxygen-vacancies-in-ionic-oxides/</link><pubDate>Tue, 01 Jan 2002 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2002-rigorous-characterization-of-oxygen-vacancies-in-ionic-oxides/</guid><description/></item><item><title>Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal</title><link>https://qtcovi.github.io/publication/2001-practical-embedding-for-ionic-materials-crystal-adapted-pseudopotentials-for-the/</link><pubDate>Mon, 01 Jan 2001 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2001-practical-embedding-for-ionic-materials-crystal-adapted-pseudopotentials-for-the/</guid><description/></item><item><title>Quantum-mechanical analysis of the equation of state of anatase TiO 2</title><link>https://qtcovi.github.io/publication/2001-quantum-mechanical-analysis-of-the-equation-of-state-of-anatase-tio-2/</link><pubDate>Mon, 01 Jan 2001 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2001-quantum-mechanical-analysis-of-the-equation-of-state-of-anatase-tio-2/</guid><description/></item><item><title>Theoretical explanation of the uniform compressibility behavior observed in oxide spinels</title><link>https://qtcovi.github.io/publication/2001-theoretical-explanation-of-the-uniform-compressibility-behavior-observed-in-oxid/</link><pubDate>Mon, 01 Jan 2001 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2001-theoretical-explanation-of-the-uniform-compressibility-behavior-observed-in-oxid/</guid><description/></item><item><title>A theoretical study of the cluster vibrations in Cr2O2,Cr2O3, and Cr2O4</title><link>https://qtcovi.github.io/publication/2000-a-theoretical-study-of-the-cluster-vibrations-in-cr2o2-cr2o3-and-cr2o4/</link><pubDate>Sat, 01 Jan 2000 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2000-a-theoretical-study-of-the-cluster-vibrations-in-cr2o2-cr2o3-and-cr2o4/</guid><description/></item><item><title>First principles study of polyatomic clusters of AlN, GaN, and InN. 1. Structure, stability, vibrations, and ionization</title><link>https://qtcovi.github.io/publication/2000-first-principles-study-of-polyatomic-clusters-of-aln-gan-and-inn-1-structure-sta/</link><pubDate>Sat, 01 Jan 2000 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2000-first-principles-study-of-polyatomic-clusters-of-aln-gan-and-inn-1-structure-sta/</guid><description/></item><item><title>First principles study of polyatomic clusters of AlN, GaN, and InN. 2. Chemical bonding</title><link>https://qtcovi.github.io/publication/2000-first-principles-study-of-polyatomic-clusters-of-aln-gan-and-inn-2-chemical-bond/</link><pubDate>Sat, 01 Jan 2000 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2000-first-principles-study-of-polyatomic-clusters-of-aln-gan-and-inn-2-chemical-bond/</guid><description/></item><item><title>Local compressibilities in crystals</title><link>https://qtcovi.github.io/publication/2000-local-compressibilities-in-crystals/</link><pubDate>Sat, 01 Jan 2000 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2000-local-compressibilities-in-crystals/</guid><description/></item><item><title>Theoretical characterization of the high-pressure phases of PbF2</title><link>https://qtcovi.github.io/publication/2000-theoretical-characterization-of-the-high-pressure-phases-of-pbf2/</link><pubDate>Sat, 01 Jan 2000 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2000-theoretical-characterization-of-the-high-pressure-phases-of-pbf2/</guid><description/></item><item><title>Transition path for the B3 reversible arrow B1 phase transformation in semiconductors</title><link>https://qtcovi.github.io/publication/2000-transition-path-for-the-b3-reversible-arrow-b1-phase-transformation-in-semicondu/</link><pubDate>Sat, 01 Jan 2000 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2000-transition-path-for-the-b3-reversible-arrow-b1-phase-transformation-in-semicondu/</guid><description/></item><item><title>Strategies for determining and using ab initio interionic potentials</title><link>https://qtcovi.github.io/publication/1999-strategies-for-determining-and-using-ab-initio-interionic-potentials/</link><pubDate>Fri, 01 Jan 1999 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1999-strategies-for-determining-and-using-ab-initio-interionic-potentials/</guid><description/></item><item><title>Atomistic calculations of dopant binding energies in ZnGeP&lt;sub>2&lt;/sub></title><link>https://qtcovi.github.io/publication/1997-atomistic-calculations-of-dopant-binding-energies-in-zngep-sub-2-sub/</link><pubDate>Wed, 01 Jan 1997 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1997-atomistic-calculations-of-dopant-binding-energies-in-zngep-sub-2-sub/</guid><description/></item><item><title>Universal-binding-energy relations across the rock-salt–cesium chloride phase transition in alkali halides</title><link>https://qtcovi.github.io/publication/1997-universal-binding-energy-relations-across-the-rock-salt-cesium-chloride-phase-tr/</link><pubDate>Wed, 01 Jan 1997 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1997-universal-binding-energy-relations-across-the-rock-salt-cesium-chloride-phase-tr/</guid><description/></item><item><title>Derivation of electron-gas interatomic potentials from quantum-mechanical descriptions of ions in crystals</title><link>https://qtcovi.github.io/publication/1995-derivation-of-electron-gas-interatomic-potentials-from-quantum-mechanical-descri/</link><pubDate>Sun, 01 Jan 1995 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1995-derivation-of-electron-gas-interatomic-potentials-from-quantum-mechanical-descri/</guid><description/></item><item><title>Effects of a quantum crystal potential on the derivation of electron gas interionic energies</title><link>https://qtcovi.github.io/publication/1995-effects-of-a-quantum-crystal-potential-on-the-derivation-of-electron-gas-interio/</link><pubDate>Sun, 01 Jan 1995 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1995-effects-of-a-quantum-crystal-potential-on-the-derivation-of-electron-gas-interio/</guid><description/></item><item><title>Energetics of the RbF+CaF2->RbCaF3 solid state reaction: A first-principles study</title><link>https://qtcovi.github.io/publication/1995-energetics-of-the-rbf-caf2-rbcaf3-solid-state-reaction-a-first-principles-study/</link><pubDate>Sun, 01 Jan 1995 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1995-energetics-of-the-rbf-caf2-rbcaf3-solid-state-reaction-a-first-principles-study/</guid><description/></item><item><title>INFERENCE OF CRYSTAL PROPERTIES FROM CLUSTER MAGNITUDES</title><link>https://qtcovi.github.io/publication/1995-inference-of-crystal-properties-from-cluster-magnitudes/</link><pubDate>Sun, 01 Jan 1995 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1995-inference-of-crystal-properties-from-cluster-magnitudes/</guid><description/></item><item><title>Modeling the O 2 − - O 2 − interaction for atomistic simulations</title><link>https://qtcovi.github.io/publication/1995-modeling-the-o-2-o-2-interaction-for-atomistic-simulations/</link><pubDate>Sun, 01 Jan 1995 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1995-modeling-the-o-2-o-2-interaction-for-atomistic-simulations/</guid><description/></item><item><title>Stability of B1 and B2 phases from electronic density topology considerations</title><link>https://qtcovi.github.io/publication/1995-stability-of-b1-and-b2-phases-from-electronic-density-topology-considerations/</link><pubDate>Sun, 01 Jan 1995 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1995-stability-of-b1-and-b2-phases-from-electronic-density-topology-considerations/</guid><description/></item><item><title>Theoretical study of the coordination of the Cr3+ ion in alpha-Al2O3</title><link>https://qtcovi.github.io/publication/1995-theoretical-study-of-the-coordination-of-the-cr3-ion-in-alpha-al2o3/</link><pubDate>Sun, 01 Jan 1995 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1995-theoretical-study-of-the-coordination-of-the-cr3-ion-in-alpha-al2o3/</guid><description/></item><item><title>Pressure-induced B1-B2 phase transition in alkali halides: General aspects from first-principles calculations.</title><link>https://qtcovi.github.io/publication/1994-pressure-induced-b1-b2-phase-transition-in-alkali-halides-general-aspects-from-f/</link><pubDate>Sat, 01 Jan 1994 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1994-pressure-induced-b1-b2-phase-transition-in-alkali-halides-general-aspects-from-f/</guid><description/></item><item><title>Static simulations of CaF 2 polymorphs</title><link>https://qtcovi.github.io/publication/1994-static-simulations-of-caf-2-polymorphs/</link><pubDate>Sat, 01 Jan 1994 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1994-static-simulations-of-caf-2-polymorphs/</guid><description/></item><item><title>Low- and high-pressure ab initio equations of state for the alkali chlorides</title><link>https://qtcovi.github.io/publication/1993-low-and-high-pressure-ab-initio-equations-of-state-for-the-alkali-chlorides/</link><pubDate>Fri, 01 Jan 1993 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1993-low-and-high-pressure-ab-initio-equations-of-state-for-the-alkali-chlorides/</guid><description/></item><item><title>Exact versus truncated spectrally resolved exchange in ab initio calculations</title><link>https://qtcovi.github.io/publication/1992-exact-versus-truncated-spectrally-resolved-exchange-in-ab-initio-calculations/</link><pubDate>Wed, 01 Jan 1992 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1992-exact-versus-truncated-spectrally-resolved-exchange-in-ab-initio-calculations/</guid><description/></item><item><title>LOCAL WAVE-FUNCTIONS FOR MULTINEGATIVE IONS IN SOLIDS</title><link>https://qtcovi.github.io/publication/1991-local-wave-functions-for-multinegative-ions-in-solids/</link><pubDate>Tue, 01 Jan 1991 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1991-local-wave-functions-for-multinegative-ions-in-solids/</guid><description/></item><item><title>THEORETICAL D-D SPECTRUM OF CR3+MGO</title><link>https://qtcovi.github.io/publication/1991-theoretical-d-d-spectrum-of-cr3-mgo/</link><pubDate>Tue, 01 Jan 1991 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1991-theoretical-d-d-spectrum-of-cr3-mgo/</guid><description/></item></channel></rss>