<?xml version="1.0" encoding="utf-8" standalone="yes"?><rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom"><channel><title>E. Francisco | QTCOVI – Theoretical and Computational Chemistry</title><link>https://qtcovi.github.io/author/e.-francisco/</link><atom:link href="https://qtcovi.github.io/author/e.-francisco/index.xml" rel="self" type="application/rss+xml"/><description>E. Francisco</description><generator>Hugo Blox Builder (https://hugoblox.com)</generator><language>en-us</language><lastBuildDate>Thu, 01 Jan 2026 00:00:00 +0000</lastBuildDate><image><url>https://qtcovi.github.io/media/icon_hu11734318148517933569.png</url><title>E. Francisco</title><link>https://qtcovi.github.io/author/e.-francisco/</link></image><item><title>Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory</title><link>https://qtcovi.github.io/publication/2026-chemical-information-from-the-ehrenfest-force-field-based-on-reduced-density-mat/</link><pubDate>Thu, 01 Jan 2026 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2026-chemical-information-from-the-ehrenfest-force-field-based-on-reduced-density-mat/</guid><description/></item><item><title>Localization and Delocalization in Solids from Electron Distribution Functions</title><link>https://qtcovi.github.io/publication/2022-localization-and-delocalization-in-solids-from-electron-distribution-functions/</link><pubDate>Sat, 01 Jan 2022 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2022-localization-and-delocalization-in-solids-from-electron-distribution-functions/</guid><description/></item><item><title>Questioning the orbital picture of magnetic spin coupling: a real space alternative</title><link>https://qtcovi.github.io/publication/2022-questioning-the-orbital-picture-of-magnetic-spin-coupling-a-real-space-alternati/</link><pubDate>Sat, 01 Jan 2022 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2022-questioning-the-orbital-picture-of-magnetic-spin-coupling-a-real-space-alternati/</guid><description/></item><item><title>Local spin and open quantum systems: clarifying misconceptions, unifying approaches</title><link>https://qtcovi.github.io/publication/2021-local-spin-and-open-quantum-systems-clarifying-misconceptions-unifying-approache/</link><pubDate>Fri, 01 Jan 2021 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2021-local-spin-and-open-quantum-systems-clarifying-misconceptions-unifying-approache/</guid><description/></item><item><title>Electronegativity equalization: taming an old problem with new tools</title><link>https://qtcovi.github.io/publication/2020-electronegativity-equalization-taming-an-old-problem-with-new-tools/</link><pubDate>Wed, 01 Jan 2020 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2020-electronegativity-equalization-taming-an-old-problem-with-new-tools/</guid><description/></item><item><title>Electron-pair bonding in real space. Is the charge-shift family supported?</title><link>https://qtcovi.github.io/publication/2019-electron-pair-bonding-in-real-space-is-the-charge-shift-family-supported/</link><pubDate>Tue, 01 Jan 2019 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2019-electron-pair-bonding-in-real-space-is-the-charge-shift-family-supported/</guid><description/></item><item><title>Quantum Chemical Topology as a Theory of Open Quantum Systems</title><link>https://qtcovi.github.io/publication/2019-quantum-chemical-topology-as-a-theory-of-open-quantum-systems/</link><pubDate>Tue, 01 Jan 2019 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2019-quantum-chemical-topology-as-a-theory-of-open-quantum-systems/</guid><description/></item><item><title>Reply to the ‘Comment on “Decoding real space bonding descriptors in valence bond language”’ by S. Shaik, P. Hiberty and D. Danovich, Phys. Chem. Chem. Phys., 2019, 21, DOI: 10.1039/C8CP07225F</title><link>https://qtcovi.github.io/publication/2019-reply-to-the-comment-on-decoding-real-space-bonding-descriptors-in-valence-bond-/</link><pubDate>Tue, 01 Jan 2019 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2019-reply-to-the-comment-on-decoding-real-space-bonding-descriptors-in-valence-bond-/</guid><description/></item><item><title>Decoding real space bonding descriptors in valence bond language</title><link>https://qtcovi.github.io/publication/2018-decoding-real-space-bonding-descriptors-in-valence-bond-language/</link><pubDate>Mon, 01 Jan 2018 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2018-decoding-real-space-bonding-descriptors-in-valence-bond-language/</guid><description/></item><item><title>From quantum fragments to Lewis structures: electron counting in position space</title><link>https://qtcovi.github.io/publication/2018-from-quantum-fragments-to-lewis-structures-electron-counting-in-position-space/</link><pubDate>Mon, 01 Jan 2018 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2018-from-quantum-fragments-to-lewis-structures-electron-counting-in-position-space/</guid><description/></item><item><title>Real space bond orders are energetic descriptors</title><link>https://qtcovi.github.io/publication/2018-real-space-bond-orders-are-energetic-descriptors/</link><pubDate>Mon, 01 Jan 2018 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2018-real-space-bond-orders-are-energetic-descriptors/</guid><description/></item><item><title>Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques</title><link>https://qtcovi.github.io/publication/2017-energy-partition-analyses-symmetry-adapted-perturbation-theory-and-other-techniq/</link><pubDate>Sun, 01 Jan 2017 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2017-energy-partition-analyses-symmetry-adapted-perturbation-theory-and-other-techniq/</guid><description/></item><item><title>Decay rate of real space delocalization measures: a comparison between analytical and test systems</title><link>https://qtcovi.github.io/publication/2016-decay-rate-of-real-space-delocalization-measures-a-comparison-between-analytical/</link><pubDate>Fri, 01 Jan 2016 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2016-decay-rate-of-real-space-delocalization-measures-a-comparison-between-analytical/</guid><description/></item><item><title>Emergent Scalar and Vector Fields in Quantum Chemical Topology</title><link>https://qtcovi.github.io/publication/2016-emergent-scalar-and-vector-fields-in-quantum-chemical-topology/</link><pubDate>Fri, 01 Jan 2016 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2016-emergent-scalar-and-vector-fields-in-quantum-chemical-topology/</guid><description/></item><item><title>Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach</title><link>https://qtcovi.github.io/publication/2016-partitioning-the-dft-exchange-correlation-energy-in-line-with-the-interacting-qu/</link><pubDate>Fri, 01 Jan 2016 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2016-partitioning-the-dft-exchange-correlation-energy-in-line-with-the-interacting-qu/</guid><description/></item><item><title>An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in M-2(CO)(8) (n) Systems</title><link>https://qtcovi.github.io/publication/2015-an-interacting-quantum-atoms-analysis-of-the-metal-metal-bond-in-m-2-co-8-n-syst/</link><pubDate>Thu, 01 Jan 2015 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2015-an-interacting-quantum-atoms-analysis-of-the-metal-metal-bond-in-m-2-co-8-n-syst/</guid><description/></item><item><title>Electron number distribution functions from molecular wavefunctions. Version 2</title><link>https://qtcovi.github.io/publication/2014-electron-number-distribution-functions-from-molecular-wavefunctions-version-2/</link><pubDate>Wed, 01 Jan 2014 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2014-electron-number-distribution-functions-from-molecular-wavefunctions-version-2/</guid><description/></item><item><title>On the Interpretation of Domain averaged Fermi hole analyses for correlated wavefunctions</title><link>https://qtcovi.github.io/publication/2014-on-the-interpretation-of-domain-averaged-fermi-hole-analyses-for-correlated-wave/</link><pubDate>Wed, 01 Jan 2014 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2014-on-the-interpretation-of-domain-averaged-fermi-hole-analyses-for-correlated-wave/</guid><description/></item><item><title>A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants</title><link>https://qtcovi.github.io/publication/2013-a-hierarchy-of-chemical-bonding-indices-in-real-space-from-reduced-density-matri/</link><pubDate>Tue, 01 Jan 2013 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2013-a-hierarchy-of-chemical-bonding-indices-in-real-space-from-reduced-density-matri/</guid><description/></item><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>Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs</title><link>https://qtcovi.github.io/publication/2013-domain-averaged-exchange-correlation-energies-as-a-physical-underpinning-for-che/</link><pubDate>Tue, 01 Jan 2013 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2013-domain-averaged-exchange-correlation-energies-as-a-physical-underpinning-for-che/</guid><description/></item><item><title>Correction to “Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules”</title><link>https://qtcovi.github.io/publication/2012-correction-to-performance-of-the-density-matrix-functional-theory-in-the-quantum/</link><pubDate>Sun, 01 Jan 2012 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2012-correction-to-performance-of-the-density-matrix-functional-theory-in-the-quantum/</guid><description/></item><item><title>Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules</title><link>https://qtcovi.github.io/publication/2012-performance-of-the-density-matrix-functional-theory-in-the-quantum-theory-of-ato/</link><pubDate>Sun, 01 Jan 2012 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2012-performance-of-the-density-matrix-functional-theory-in-the-quantum-theory-of-ato/</guid><description/></item><item><title>Electron number distribution functions with iterative Hirshfeld atoms</title><link>https://qtcovi.github.io/publication/2011-electron-number-distribution-functions-with-iterative-hirshfeld-atoms/</link><pubDate>Sat, 01 Jan 2011 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2011-electron-number-distribution-functions-with-iterative-hirshfeld-atoms/</guid><description/></item><item><title>Generalized electron number distribution functions: real space versus orbital space descriptions</title><link>https://qtcovi.github.io/publication/2011-generalized-electron-number-distribution-functions-real-space-versus-orbital-spa/</link><pubDate>Sat, 01 Jan 2011 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2011-generalized-electron-number-distribution-functions-real-space-versus-orbital-spa/</guid><description/></item><item><title>Is a more predictable QTAIM possible?</title><link>https://qtcovi.github.io/publication/2011-is-a-more-predictable-qtaim-possible/</link><pubDate>Sat, 01 Jan 2011 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2011-is-a-more-predictable-qtaim-possible/</guid><description/></item><item><title>Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls</title><link>https://qtcovi.github.io/publication/2011-restoring-orbital-thinking-from-real-space-descriptions-bonding-in-classical-and/</link><pubDate>Sat, 01 Jan 2011 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2011-restoring-orbital-thinking-from-real-space-descriptions-bonding-in-classical-and/</guid><description/></item><item><title>Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective</title><link>https://qtcovi.github.io/publication/2010-bonding-in-classical-and-nonclassical-transition-metal-carbonyls-the-interacting/</link><pubDate>Fri, 01 Jan 2010 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2010-bonding-in-classical-and-nonclassical-transition-metal-carbonyls-the-interacting/</guid><description/></item><item><title>ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The MgF2 Molecule</title><link>https://qtcovi.github.io/publication/2010-cheminform-abstract-structure-and-bonding-in-magnesium-difluoride-clusters-the-m/</link><pubDate>Fri, 01 Jan 2010 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2010-cheminform-abstract-structure-and-bonding-in-magnesium-difluoride-clusters-the-m/</guid><description/></item><item><title>Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm</title><link>https://qtcovi.github.io/publication/2010-convergence-of-the-multipole-expansion-for-1-2-coulomb-interactions-the-modified/</link><pubDate>Fri, 01 Jan 2010 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2010-convergence-of-the-multipole-expansion-for-1-2-coulomb-interactions-the-modified/</guid><description/></item><item><title>A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space</title><link>https://qtcovi.github.io/publication/2009-a-connection-between-domain-averaged-fermi-hole-orbitals-and-electron-number-dis/</link><pubDate>Thu, 01 Jan 2009 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2009-a-connection-between-domain-averaged-fermi-hole-orbitals-and-electron-number-dis/</guid><description/></item><item><title>Steric Repulsions, Rotation Barriers, and Stereoelectronic Effects: A Real Space Perspective</title><link>https://qtcovi.github.io/publication/2009-steric-repulsions-rotation-barriers-and-stereoelectronic-effects-a-real-space-pe/</link><pubDate>Thu, 01 Jan 2009 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2009-steric-repulsions-rotation-barriers-and-stereoelectronic-effects-a-real-space-pe/</guid><description/></item><item><title>Using Pseudopotentials within the Interacting Quantum Atoms Approach</title><link>https://qtcovi.github.io/publication/2009-using-pseudopotentials-within-the-interacting-quantum-atoms-approach/</link><pubDate>Thu, 01 Jan 2009 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2009-using-pseudopotentials-within-the-interacting-quantum-atoms-approach/</guid><description/></item><item><title>EDF: Computing electron number probability distribution functions in real space from molecular wave functions</title><link>https://qtcovi.github.io/publication/2008-edf-computing-electron-number-probability-distribution-functions-in-real-space-f/</link><pubDate>Tue, 01 Jan 2008 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2008-edf-computing-electron-number-probability-distribution-functions-in-real-space-f/</guid><description/></item><item><title>Electron–electron interactions between ELF basins</title><link>https://qtcovi.github.io/publication/2008-electron-electron-interactions-between-elf-basins/</link><pubDate>Tue, 01 Jan 2008 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2008-electron-electron-interactions-between-elf-basins/</guid><description/></item><item><title>Charge transfer, chemical potentials, and the nature of functional groups: answers from quantum chemical topology</title><link>https://qtcovi.github.io/publication/2007-charge-transfer-chemical-potentials-and-the-nature-of-functional-groups-answers-/</link><pubDate>Mon, 01 Jan 2007 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2007-charge-transfer-chemical-potentials-and-the-nature-of-functional-groups-answers-/</guid><description/></item><item><title>Comparison of direct and flow integration based charge density population analyses</title><link>https://qtcovi.github.io/publication/2007-comparison-of-direct-and-flow-integration-based-charge-density-population-analys/</link><pubDate>Mon, 01 Jan 2007 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2007-comparison-of-direct-and-flow-integration-based-charge-density-population-analys/</guid><description/></item><item><title>Electron number probability distributions for correlated wave functions</title><link>https://qtcovi.github.io/publication/2007-electron-number-probability-distributions-for-correlated-wave-functions/</link><pubDate>Mon, 01 Jan 2007 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2007-electron-number-probability-distributions-for-correlated-wave-functions/</guid><description/></item><item><title>Pauling Resonant Structures in Real Space through Electron Number Probability Distributions</title><link>https://qtcovi.github.io/publication/2007-pauling-resonant-structures-in-real-space-through-electron-number-probability-di/</link><pubDate>Mon, 01 Jan 2007 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2007-pauling-resonant-structures-in-real-space-through-electron-number-probability-di/</guid><description/></item><item><title>Spatial localization, correlation, and statistical dependence of electrons in atomic domains: The and states of H2</title><link>https://qtcovi.github.io/publication/2007-spatial-localization-correlation-and-statistical-dependence-of-electrons-in-atom/</link><pubDate>Mon, 01 Jan 2007 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2007-spatial-localization-correlation-and-statistical-dependence-of-electrons-in-atom/</guid><description/></item><item><title>Spin resolved electron number distribution functions: How spins couple in real space</title><link>https://qtcovi.github.io/publication/2007-spin-resolved-electron-number-distribution-functions-how-spins-couple-in-real-sp/</link><pubDate>Mon, 01 Jan 2007 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2007-spin-resolved-electron-number-distribution-functions-how-spins-couple-in-real-sp/</guid><description/></item><item><title>A Molecular Energy Decomposition Scheme for Atoms in Molecules</title><link>https://qtcovi.github.io/publication/2006-a-molecular-energy-decomposition-scheme-for-atoms-in-molecules/</link><pubDate>Sun, 01 Jan 2006 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2006-a-molecular-energy-decomposition-scheme-for-atoms-in-molecules/</guid><description/></item><item><title>Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approach</title><link>https://qtcovi.github.io/publication/2006-binding-energies-of-first-row-diatomics-in-the-light-of-the-interacting-quantum-/</link><pubDate>Sun, 01 Jan 2006 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2006-binding-energies-of-first-row-diatomics-in-the-light-of-the-interacting-quantum-/</guid><description/></item><item><title>Chemical fragments in real space: Definitions, properties, and energetic decompositions</title><link>https://qtcovi.github.io/publication/2006-chemical-fragments-in-real-space-definitions-properties-and-energetic-decomposit/</link><pubDate>Sun, 01 Jan 2006 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2006-chemical-fragments-in-real-space-definitions-properties-and-energetic-decomposit/</guid><description/></item><item><title>First Principles Study of Neutral and Anionic (Medium-Size) Aluminum Nitride Clusters: AlnNn, n = 7—16.</title><link>https://qtcovi.github.io/publication/2006-first-principles-study-of-neutral-and-anionic-medium-size-aluminum-nitride-clust/</link><pubDate>Sun, 01 Jan 2006 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2006-first-principles-study-of-neutral-and-anionic-medium-size-aluminum-nitride-clust/</guid><description/></item><item><title>Reply to comments of Bader on the simplified variational derivation for quantum atoms in molecules</title><link>https://qtcovi.github.io/publication/2006-reply-to-comments-of-bader-on-the-simplified-variational-derivation-for-quantum-/</link><pubDate>Sun, 01 Jan 2006 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2006-reply-to-comments-of-bader-on-the-simplified-variational-derivation-for-quantum-/</guid><description/></item><item><title>Revisiting the variational nature of the quantum theory of atoms in molecules</title><link>https://qtcovi.github.io/publication/2006-revisiting-the-variational-nature-of-the-quantum-theory-of-atoms-in-molecules/</link><pubDate>Sun, 01 Jan 2006 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2006-revisiting-the-variational-nature-of-the-quantum-theory-of-atoms-in-molecules/</guid><description/></item><item><title>Evolution of the properties of AlnNn clusters with size</title><link>https://qtcovi.github.io/publication/2005-evolution-of-the-properties-of-alnnn-clusters-with-size/</link><pubDate>Sat, 01 Jan 2005 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2005-evolution-of-the-properties-of-alnnn-clusters-with-size/</guid><description/></item><item><title>Global optimization of ionic MgnF2n (n=1–30) clusters</title><link>https://qtcovi.github.io/publication/2005-global-optimization-of-ionic-mgnf2n-n-1-30-clusters/</link><pubDate>Sat, 01 Jan 2005 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2005-global-optimization-of-ionic-mgnf2n-n-1-30-clusters/</guid><description/></item><item><title>Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions</title><link>https://qtcovi.github.io/publication/2005-two-electron-integrations-in-the-quantum-theory-of-atoms-in-molecules-with-corre/</link><pubDate>Sat, 01 Jan 2005 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2005-two-electron-integrations-in-the-quantum-theory-of-atoms-in-molecules-with-corre/</guid><description/></item><item><title>GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model</title><link>https://qtcovi.github.io/publication/2004-gibbs-isothermal-isobaric-thermodynamics-of-solids-from-energy-curves-using-a-qu/</link><pubDate>Thu, 01 Jan 2004 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2004-gibbs-isothermal-isobaric-thermodynamics-of-solids-from-energy-curves-using-a-qu/</guid><description/></item><item><title>Reduced-size representations of high-quality atomic densities. The hybrid Gaussian-exponential case</title><link>https://qtcovi.github.io/publication/2004-reduced-size-representations-of-high-quality-atomic-densities-the-hybrid-gaussia/</link><pubDate>Thu, 01 Jan 2004 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2004-reduced-size-representations-of-high-quality-atomic-densities-the-hybrid-gaussia/</guid><description/></item><item><title>Two-electron integrations in the quantum theory of atoms in molecules.</title><link>https://qtcovi.github.io/publication/2004-two-electron-integrations-in-the-quantum-theory-of-atoms-in-molecules/</link><pubDate>Thu, 01 Jan 2004 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2004-two-electron-integrations-in-the-quantum-theory-of-atoms-in-molecules/</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>ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The (MgF2)n (n = 2-3) Clusters</title><link>https://qtcovi.github.io/publication/2002-cheminform-abstract-structure-and-bonding-in-magnesium-difluoride-clusters-the-m/</link><pubDate>Tue, 01 Jan 2002 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2002-cheminform-abstract-structure-and-bonding-in-magnesium-difluoride-clusters-the-m/</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>Hirshfeld surfaces as approximations to interatomic surfaces</title><link>https://qtcovi.github.io/publication/2002-hirshfeld-surfaces-as-approximations-to-interatomic-surfaces/</link><pubDate>Tue, 01 Jan 2002 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2002-hirshfeld-surfaces-as-approximations-to-interatomic-surfaces/</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>Structure and Bonding in Magnesium Difluoride Clusters: The (MgF 2 ) n ( n = 2−3) Clusters</title><link>https://qtcovi.github.io/publication/2002-structure-and-bonding-in-magnesium-difluoride-clusters-the-mgf-2-n-n-2-3-cluster/</link><pubDate>Tue, 01 Jan 2002 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2002-structure-and-bonding-in-magnesium-difluoride-clusters-the-mgf-2-n-n-2-3-cluster/</guid><description/></item><item><title>Atomistic simulation of SrF2 polymorphs</title><link>https://qtcovi.github.io/publication/2001-atomistic-simulation-of-srf2-polymorphs/</link><pubDate>Mon, 01 Jan 2001 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2001-atomistic-simulation-of-srf2-polymorphs/</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>Structure and Bonding in Magnesium Difluoride Clusters: The MgF 2 Molecule</title><link>https://qtcovi.github.io/publication/2001-structure-and-bonding-in-magnesium-difluoride-clusters-the-mgf-2-molecule/</link><pubDate>Mon, 01 Jan 2001 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2001-structure-and-bonding-in-magnesium-difluoride-clusters-the-mgf-2-molecule/</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>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>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>Atomistic simulation of the pressure-temperature-volume diagram in α-Al2O3</title><link>https://qtcovi.github.io/publication/1996-atomistic-simulation-of-the-pressure-temperature-volume-diagram-in-al2o3/</link><pubDate>Mon, 01 Jan 1996 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1996-atomistic-simulation-of-the-pressure-temperature-volume-diagram-in-al2o3/</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>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>Electronic structure and electronic excitations of solid neon from an ab initio atom-in-the-lattice approach</title><link>https://qtcovi.github.io/publication/1992-electronic-structure-and-electronic-excitations-of-solid-neon-from-an-ab-initio-/</link><pubDate>Wed, 01 Jan 1992 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1992-electronic-structure-and-electronic-excitations-of-solid-neon-from-an-ab-initio-/</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>Generalized Huzinaga building‐block equations for nonorthogonal electronic groups: Relation to the Adams–Gilbert theory</title><link>https://qtcovi.github.io/publication/1992-generalized-huzinaga-building-block-equations-for-nonorthogonal-electronic-group/</link><pubDate>Wed, 01 Jan 1992 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1992-generalized-huzinaga-building-block-equations-for-nonorthogonal-electronic-group/</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>Overlap, effective-potential, and projection-operator bicentric integrals over complex Slater-type orbitals</title><link>https://qtcovi.github.io/publication/1991-overlap-effective-potential-and-projection-operator-bicentric-integrals-over-com/</link><pubDate>Tue, 01 Jan 1991 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1991-overlap-effective-potential-and-projection-operator-bicentric-integrals-over-com/</guid><description/></item><item><title>THEORETICAL COMPUTATION OF THE GYROMAGNETIC FACTOR FOR THE CR-3+ AND V-2+ IONS IN KMGF3</title><link>https://qtcovi.github.io/publication/1991-theoretical-computation-of-the-gyromagnetic-factor-for-the-cr-3-and-v-2-ions-in-/</link><pubDate>Tue, 01 Jan 1991 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1991-theoretical-computation-of-the-gyromagnetic-factor-for-the-cr-3-and-v-2-ions-in-/</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><item><title>THEORETICAL SPIN-ORBIT-COUPLING CONSTANTS FOR 3D IONS IN CRYSTALS</title><link>https://qtcovi.github.io/publication/1988-theoretical-spin-orbit-coupling-constants-for-3d-ions-in-crystals/</link><pubDate>Fri, 01 Jan 1988 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1988-theoretical-spin-orbit-coupling-constants-for-3d-ions-in-crystals/</guid><description/></item><item><title>ACCURATE CALCULATION OF SPIN-ORBIT-COUPLING CONSTANTS FOR 3D ATOMS AND IONS WITH EFFECTIVE CORE POTENTIALS AND REDUCED BASIS-SETS</title><link>https://qtcovi.github.io/publication/1987-accurate-calculation-of-spin-orbit-coupling-constants-for-3d-atoms-and-ions-with/</link><pubDate>Thu, 01 Jan 1987 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1987-accurate-calculation-of-spin-orbit-coupling-constants-for-3d-atoms-and-ions-with/</guid><description/></item><item><title>BASIS-SETS GENERATION - RELATION BETWEEN ADAMOWICZ AND THE MAXIMUM OVERLAP METHOD</title><link>https://qtcovi.github.io/publication/1987-basis-sets-generation-relation-between-adamowicz-and-the-maximum-overlap-method/</link><pubDate>Thu, 01 Jan 1987 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1987-basis-sets-generation-relation-between-adamowicz-and-the-maximum-overlap-method/</guid><description/></item><item><title>CORE PROJECTION EFFECTS IN NEAR-ABINITIO VALENCE CALCULATIONS .2. GROUND-STATE GEOMETRY OF OCTAHEDRAL CHROMIUM (CHROMIUM-I, CHROMIUM-II, CHROMIUM-III, AND CHROMIUM-IV) HEXAFLUORIDES</title><link>https://qtcovi.github.io/publication/1987-core-projection-effects-in-near-abinitio-valence-calculations-2-ground-state-geo/</link><pubDate>Thu, 01 Jan 1987 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1987-core-projection-effects-in-near-abinitio-valence-calculations-2-ground-state-geo/</guid><description/></item><item><title>REDUCTION OF ORBITAL SETS</title><link>https://qtcovi.github.io/publication/1987-reduction-of-orbital-sets/</link><pubDate>Thu, 01 Jan 1987 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1987-reduction-of-orbital-sets/</guid><description/></item><item><title>THE MAXIMUM OVERLAP METHOD - A GENERAL AND EFFICIENT SCHEME FOR REDUCING BASIS-SETS - APPLICATION TO THE GENERATION OF APPROXIMATE AOS FOR THE 3D TRANSITION-METAL ATOMS AND IONS</title><link>https://qtcovi.github.io/publication/1986-the-maximum-overlap-method-a-general-and-efficient-scheme-for-reducing-basis-set/</link><pubDate>Wed, 01 Jan 1986 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/1986-the-maximum-overlap-method-a-general-and-efficient-scheme-for-reducing-basis-set/</guid><description/></item></channel></rss>