Evelio Francisco Miguélez | QTCOVI – Theoretical and Computational Chemistry

Evelio Francisco Miguélez | QTCOVI – Theoretical and Computational Chemistryhttps://qtcovi.github.io/author/evelio-francisco-miguelez/Evelio Francisco MiguélezHugo Blox Builder (https://hugoblox.com)en-usThu, 01 Jan 2026 00:00:00 +0000https://qtcovi.github.io/author/evelio-francisco-miguelez/avatar_hu14538908446564362449.jpgEvelio Francisco Miguélezhttps://qtcovi.github.io/author/evelio-francisco-miguelez/Local spin of atoms in molecules: relation to electron localization and delocalizationhttps://qtcovi.github.io/publication/2026-local-spin-of-atoms-in-molecules-relation-to-electron-localization-and-delocaliz/Thu, 01 Jan 2026 00:00:00 +0000https://qtcovi.github.io/publication/2026-local-spin-of-atoms-in-molecules-relation-to-electron-localization-and-delocaliz/Can we talk about ionic bonds in molecules? Yes, just as we do for covalent bondshttps://qtcovi.github.io/publication/2025-can-we-talk-about-ionic-bonds-in-molecules-yes-just-as-we-do-for-covalent-bonds/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-can-we-talk-about-ionic-bonds-in-molecules-yes-just-as-we-do-for-covalent-bonds/Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guaninehttps://qtcovi.github.io/publication/2025-effect-of-explicit-hydration-on-the-cisplatin-reaction-mechanism-with-adenine-an/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-effect-of-explicit-hydration-on-the-cisplatin-reaction-mechanism-with-adenine-an/Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potentialhttps://qtcovi.github.io/publication/2025-exhaustive-spatial-sampling-for-complete-topology-of-the-electrostatic-potential/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-exhaustive-spatial-sampling-for-complete-topology-of-the-electrostatic-potential/Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bondshttps://qtcovi.github.io/publication/2025-interacting-quantum-atoms-analysis-of-covalent-and-collective-interactions-in-si/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-interacting-quantum-atoms-analysis-of-covalent-and-collective-interactions-in-si/Linnett is Back: Chemical Bonding through the Lens of Born Maximahttps://qtcovi.github.io/publication/2025-linnett-is-back-chemical-bonding-through-the-lens-of-born-maxima/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-linnett-is-back-chemical-bonding-through-the-lens-of-born-maxima/A Dynamical Density Field That Shows the Localizability of Electrons: The Exchange-Correlation Ehrenfest Forcehttps://qtcovi.github.io/publication/2024-a-dynamical-density-field-that-shows-the-localizability-of-electrons-the-exchang/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-a-dynamical-density-field-that-shows-the-localizability-of-electrons-the-exchang/Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guaninehttps://qtcovi.github.io/publication/2024-effect-of-explicit-hydration-on-the-cisplatin-reaction-mechanism-with-adenine-an/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-effect-of-explicit-hydration-on-the-cisplatin-reaction-mechanism-with-adenine-an/Linnett is back: understanding chemical bonds through the lens of Born maximahttps://qtcovi.github.io/publication/2024-linnett-is-back-understanding-chemical-bonds-through-the-lens-of-born-maxima/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-linnett-is-back-understanding-chemical-bonds-through-the-lens-of-born-maxima/Atoms in molecules in real space: a fertile field for chemical bondinghttps://qtcovi.github.io/publication/2023-atoms-in-molecules-in-real-space-a-fertile-field-for-chemical-bonding/Sun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/publication/2023-atoms-in-molecules-in-real-space-a-fertile-field-for-chemical-bonding/The Ehrenfest force field: A perspective based on electron density functionshttps://qtcovi.github.io/publication/2023-the-ehrenfest-force-field-a-perspective-based-on-electron-density-functions/Sun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/publication/2023-the-ehrenfest-force-field-a-perspective-based-on-electron-density-functions/Atomic shell structure from Born probabilities: Comparison to other shell descriptors and persistence in moleculeshttps://qtcovi.github.io/publication/2022-atomic-shell-structure-from-born-probabilities-comparison-to-other-shell-descrip/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-atomic-shell-structure-from-born-probabilities-comparison-to-other-shell-descrip/Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in moleculeshttps://qtcovi.github.io/publication/2022-open-quantum-systems-electron-distribution-functions-fragment-natural-orbitals-a/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-open-quantum-systems-electron-distribution-functions-fragment-natural-orbitals-a/Partition of the electronic energy of the PM7 method via the interacting quantum atoms approachhttps://qtcovi.github.io/publication/2022-partition-of-the-electronic-energy-of-the-pm7-method-via-the-interacting-quantum/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-partition-of-the-electronic-energy-of-the-pm7-method-via-the-interacting-quantum/QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approachhttps://qtcovi.github.io/publication/2022-qm-mm-energy-decomposition-using-the-interacting-quantum-atoms-approach/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-qm-mm-energy-decomposition-using-the-interacting-quantum-atoms-approach/The role of references and the elusive nature of the chemical bondhttps://qtcovi.github.io/publication/2022-the-role-of-references-and-the-elusive-nature-of-the-chemical-bond/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-the-role-of-references-and-the-elusive-nature-of-the-chemical-bond/Implementation of the interacting quantum atom energy decomposition using the CASPT2 methodhttps://qtcovi.github.io/publication/2021-implementation-of-the-interacting-quantum-atom-energy-decomposition-using-the-ca/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-implementation-of-the-interacting-quantum-atom-energy-decomposition-using-the-ca/Interacting Quantum Atoms Method for Crystalline Solidshttps://qtcovi.github.io/publication/2021-interacting-quantum-atoms-method-for-crystalline-solids/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-interacting-quantum-atoms-method-for-crystalline-solids/Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioninghttps://qtcovi.github.io/publication/2021-lewis-structures-from-open-quantum-systems-natural-orbitals-real-space-adaptive-/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-lewis-structures-from-open-quantum-systems-natural-orbitals-real-space-adaptive-/Questioning the orbital picture of magnetic spin coupling: a real space alternativehttps://qtcovi.github.io/publication/2021-questioning-the-orbital-picture-of-magnetic-spin-coupling-a-real-space-alternati/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-questioning-the-orbital-picture-of-magnetic-spin-coupling-a-real-space-alternati/The nature of the intermolecular interaction in (H2X)2 (X = O, S, Se)https://qtcovi.github.io/publication/2021-the-nature-of-the-intermolecular-interaction-in-h2x-2-x-o-s-se/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-the-nature-of-the-intermolecular-interaction-in-h2x-2-x-o-s-se/Bond Order Densities in Real Spacehttps://qtcovi.github.io/publication/2020-bond-order-densities-in-real-space/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-bond-order-densities-in-real-space/Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energyhttps://qtcovi.github.io/publication/2020-efficient-implementation-of-the-interacting-quantum-atoms-energy-partition-of-th/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-efficient-implementation-of-the-interacting-quantum-atoms-energy-partition-of-th/Front Cover: Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer (Chem. Eur. J. 71/2020)https://qtcovi.github.io/publication/2020-front-cover-photochemistry-in-real-space-batho-and-hypsochromism-in-the-water-di/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-front-cover-photochemistry-in-real-space-batho-and-hypsochromism-in-the-water-di/Interacting Quantum Atoms—A Reviewhttps://qtcovi.github.io/publication/2020-interacting-quantum-atoms-a-review/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-interacting-quantum-atoms-a-review/Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approacheshttps://qtcovi.github.io/publication/2020-local-spin-and-open-quantum-systems-clarifying-misconceptions-unifying-approache/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-local-spin-and-open-quantum-systems-clarifying-misconceptions-unifying-approache/Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimerhttps://qtcovi.github.io/publication/2020-photochemistry-in-real-space-batho-and-hypsochromism-in-the-water-dimer/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-photochemistry-in-real-space-batho-and-hypsochromism-in-the-water-dimer/Anti-ohmic single molecule electron transport: is it feasible?https://qtcovi.github.io/publication/2019-anti-ohmic-single-molecule-electron-transport-is-it-feasible/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-anti-ohmic-single-molecule-electron-transport-is-it-feasible/Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Spacehttps://qtcovi.github.io/publication/2019-chemical-bonding-in-excited-states-electron-localization-delocalization-and-stat/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-chemical-bonding-in-excited-states-electron-localization-delocalization-and-stat/Exotic Bonding Regimes Uncovered in Excited Stateshttps://qtcovi.github.io/publication/2019-exotic-bonding-regimes-uncovered-in-excited-states/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-exotic-bonding-regimes-uncovered-in-excited-states/Fluorine conformational effects characterized by energy decomposition analysishttps://qtcovi.github.io/publication/2019-fluorine-conformational-effects-characterized-by-energy-decomposition-analysis/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-fluorine-conformational-effects-characterized-by-energy-decomposition-analysis/On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bondshttps://qtcovi.github.io/publication/2019-on-electrostatics-covalency-and-chemical-dashes-physical-interactions-versus-che/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-on-electrostatics-covalency-and-chemical-dashes-physical-interactions-versus-che/Partition of electronic excitation energies: the IQA/EOM-CCSD methodhttps://qtcovi.github.io/publication/2019-partition-of-electronic-excitation-energies-the-iqa-eom-ccsd-method/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-partition-of-electronic-excitation-energies-the-iqa-eom-ccsd-method/Tetrel Interactions from an Interacting Quantum Atoms Perspectivehttps://qtcovi.github.io/publication/2019-tetrel-interactions-from-an-interacting-quantum-atoms-perspective/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-tetrel-interactions-from-an-interacting-quantum-atoms-perspective/Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-HB Datasets for Noncovalent Interactions.https://qtcovi.github.io/publication/2018-application-of-the-interacting-quantum-atoms-approach-to-the-s66-and-ionic-hb-da/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-application-of-the-interacting-quantum-atoms-approach-to-the-s66-and-ionic-hb-da/Beryllium Bonding in the Light of Modern Quantum Chemical Topology Toolshttps://qtcovi.github.io/publication/2018-beryllium-bonding-in-the-light-of-modern-quantum-chemical-topology-tools/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-beryllium-bonding-in-the-light-of-modern-quantum-chemical-topology-tools/Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributionshttps://qtcovi.github.io/publication/2018-interacting-quantum-atoms-approach-and-electrostatic-solvation-energy-assessing-/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-interacting-quantum-atoms-approach-and-electrostatic-solvation-energy-assessing-/Quantum Chemical Topology as a Theory of Open Quantum Systemshttps://qtcovi.github.io/publication/2018-quantum-chemical-topology-as-a-theory-of-open-quantum-systems/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-quantum-chemical-topology-as-a-theory-of-open-quantum-systems/Real‐Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strengthhttps://qtcovi.github.io/publication/2018-real-space-in-situ-bond-energies-toward-a-consistent-energetic-definition-of-bon/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-real-space-in-situ-bond-energies-toward-a-consistent-energetic-definition-of-bon/A multipolar approach to the interatomic covalent interaction energyhttps://qtcovi.github.io/publication/2017-a-multipolar-approach-to-the-interatomic-covalent-interaction-energy/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-a-multipolar-approach-to-the-interatomic-covalent-interaction-energy/An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.https://qtcovi.github.io/publication/2017-an-unexpected-bridge-between-chemical-bonding-indicators-and-electrical-conducti/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-an-unexpected-bridge-between-chemical-bonding-indicators-and-electrical-conducti/Cover Feature: Where Does Electron Correlation Lie? Some Answers from a Real Space Partition (ChemPhysChem 24/2017)https://qtcovi.github.io/publication/2017-cover-feature-where-does-electron-correlation-lie-some-answers-from-a-real-space/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-cover-feature-where-does-electron-correlation-lie-some-answers-from-a-real-space/Where Does Electron Correlation Lie? Some Answers from a Real Space Partitionhttps://qtcovi.github.io/publication/2017-where-does-electron-correlation-lie-some-answers-from-a-real-space-partition/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-where-does-electron-correlation-lie-some-answers-from-a-real-space-partition/Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densitieshttps://qtcovi.github.io/publication/2016-electron-correlation-in-the-interacting-quantum-atoms-partition-via-coupled-clus/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-electron-correlation-in-the-interacting-quantum-atoms-partition-via-coupled-clus/How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects.https://qtcovi.github.io/publication/2016-how-electronic-excitation-can-be-used-to-inhibit-some-mechanisms-associated-to-s/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-how-electronic-excitation-can-be-used-to-inhibit-some-mechanisms-associated-to-s/Hydrogen bond cooperativity and anticooperativity within the water hexamer.https://qtcovi.github.io/publication/2016-hydrogen-bond-cooperativity-and-anticooperativity-within-the-water-hexamer/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-hydrogen-bond-cooperativity-and-anticooperativity-within-the-water-hexamer/An energy partition method based on localized molecular orbitalshttps://qtcovi.github.io/publication/2015-an-energy-partition-method-based-on-localized-molecular-orbitals/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-an-energy-partition-method-based-on-localized-molecular-orbitals/Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theoryhttps://qtcovi.github.io/publication/2015-dynamical-correlation-within-the-interacting-quantum-atoms-method-through-couple/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-dynamical-correlation-within-the-interacting-quantum-atoms-method-through-couple/Efficient algorithms for Hirshfeld-I charges.https://qtcovi.github.io/publication/2015-efficient-algorithms-for-hirshfeld-i-charges/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-efficient-algorithms-for-hirshfeld-i-charges/One-electron images in real space: Natural adaptive orbitalshttps://qtcovi.github.io/publication/2015-one-electron-images-in-real-space-natural-adaptive-orbitals/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-one-electron-images-in-real-space-natural-adaptive-orbitals/Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes.https://qtcovi.github.io/publication/2015-revisiting-the-carbonyl-n-electronic-excitation-through-topological-eyes-expandi/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-revisiting-the-carbonyl-n-electronic-excitation-through-topological-eyes-expandi/Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approachhttps://qtcovi.github.io/publication/2013-hydrogen-bond-cooperative-effects-in-small-cyclic-water-clusters-as-revealed-by-/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-hydrogen-bond-cooperative-effects-in-small-cyclic-water-clusters-as-revealed-by-/Beyond Standard Charge Density Topological Analyseshttps://qtcovi.github.io/publication/2011-beyond-standard-charge-density-topological-analyses/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-beyond-standard-charge-density-topological-analyses/Nature of Chemical Interactions from the Profiles of Electron Delocalization Indiceshttps://qtcovi.github.io/publication/2011-nature-of-chemical-interactions-from-the-profiles-of-electron-delocalization-ind/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-nature-of-chemical-interactions-from-the-profiles-of-electron-delocalization-ind/Bond Paths as Privileged Exchange Channelshttps://qtcovi.github.io/publication/2007-bond-paths-as-privileged-exchange-channels/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-bond-paths-as-privileged-exchange-channels/Atomistic simulation of the equation of state of SrF2 using electron gas interionic potentialshttps://qtcovi.github.io/publication/2002-atomistic-simulation-of-the-equation-of-state-of-srf2-using-electron-gas-interio/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-atomistic-simulation-of-the-equation-of-state-of-srf2-using-electron-gas-interio/Ab initio calculations of pressure-induced polymorphism in ZnTehttps://qtcovi.github.io/publication/2001-ab-initio-calculations-of-pressure-induced-polymorphism-in-znte/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-ab-initio-calculations-of-pressure-induced-polymorphism-in-znte/Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) programhttps://qtcovi.github.io/publication/1993-quantum-mechanical-cluster-calculations-of-ionic-materials-the-ab-initio-perturb/Fri, 01 Jan 1993 00:00:00 +0000https://qtcovi.github.io/publication/1993-quantum-mechanical-cluster-calculations-of-ionic-materials-the-ab-initio-perturb/ABINITIO PERTURBED ION CALCULATIONS ON OXOPEROVSKITES AND FLUOROPEROVSKITEShttps://qtcovi.github.io/publication/1992-abinitio-perturbed-ion-calculations-on-oxoperovskites-and-fluoroperovskites/Wed, 01 Jan 1992 00:00:00 +0000https://qtcovi.github.io/publication/1992-abinitio-perturbed-ion-calculations-on-oxoperovskites-and-fluoroperovskites/ELECTRONIC-STRUCTURE AND ELECTRONIC EXCITATIONS OF SOLID NEON FROM AN ABINITIO ATOM-IN-THE-LATTICE APPROACHhttps://qtcovi.github.io/publication/1992-electronic-structure-and-electronic-excitations-of-solid-neon-from-an-abinitio-a/Wed, 01 Jan 1992 00:00:00 +0000https://qtcovi.github.io/publication/1992-electronic-structure-and-electronic-excitations-of-solid-neon-from-an-abinitio-a/EXACT VERSUS TRUNCATED SPECTRALLY RESOLVED EXCHANGE IN ABINITIO CALCULATIONShttps://qtcovi.github.io/publication/1992-exact-versus-truncated-spectrally-resolved-exchange-in-abinitio-calculations/Wed, 01 Jan 1992 00:00:00 +0000https://qtcovi.github.io/publication/1992-exact-versus-truncated-spectrally-resolved-exchange-in-abinitio-calculations/QUANTUM-MECHANICAL CLUSTER CALCULATIONS OF SOLIDS - THE ABINITIO PERTURBED ION METHODhttps://qtcovi.github.io/publication/1992-quantum-mechanical-cluster-calculations-of-solids-the-abinitio-perturbed-ion-met/Wed, 01 Jan 1992 00:00:00 +0000https://qtcovi.github.io/publication/1992-quantum-mechanical-cluster-calculations-of-solids-the-abinitio-perturbed-ion-met/THEORETICAL CALCULATION OF D-D SPECTRA IN IONIC-CRYSTALShttps://qtcovi.github.io/publication/1992-theoretical-calculation-of-d-d-spectra-in-ionic-crystals/Wed, 01 Jan 1992 00:00:00 +0000https://qtcovi.github.io/publication/1992-theoretical-calculation-of-d-d-spectra-in-ionic-crystals/THE COULOMBIC LATTICE POTENTIAL OF IONIC COMPOUNDS - THE CUBIC PEROVSKITEShttps://qtcovi.github.io/publication/1988-the-coulombic-lattice-potential-of-ionic-compounds-the-cubic-perovskites/Fri, 01 Jan 1988 00:00:00 +0000https://qtcovi.github.io/publication/1988-the-coulombic-lattice-potential-of-ionic-compounds-the-cubic-perovskites/3D-4S AND 3D-4P ELECTRONIC-TRANSITIONS IN M-2+-NAF AND M-2+-KMGF3 (M = V, CR, AND MN) - RESULTS OF A CLUSTER-MODEL CALCULATIONhttps://qtcovi.github.io/publication/1987-3d-4s-and-3d-4p-electronic-transitions-in-m-2-naf-and-m-2-kmgf3-m-v-cr-and-mn-re/Thu, 01 Jan 1987 00:00:00 +0000https://qtcovi.github.io/publication/1987-3d-4s-and-3d-4p-electronic-transitions-in-m-2-naf-and-m-2-kmgf3-m-v-cr-and-mn-re/A NEW MODEL FOR THE CLUSTER-LATTICE INTERACTION IN CLUSTER-TYPE CALCULATIONS OF TRANSITION-METAL IONS IN CRYSTALShttps://qtcovi.github.io/publication/1987-a-new-model-for-the-cluster-lattice-interaction-in-cluster-type-calculations-of-/Thu, 01 Jan 1987 00:00:00 +0000https://qtcovi.github.io/publication/1987-a-new-model-for-the-cluster-lattice-interaction-in-cluster-type-calculations-of-/ELECTRONIC DEFORMATION DENSITY MAPS FOR MANGANESE AND CHROMIUM HEXAFLUORIDE IONShttps://qtcovi.github.io/publication/1987-electronic-deformation-density-maps-for-manganese-and-chromium-hexafluoride-ions/Thu, 01 Jan 1987 00:00:00 +0000https://qtcovi.github.io/publication/1987-electronic-deformation-density-maps-for-manganese-and-chromium-hexafluoride-ions/ON THE RML DEPENDENCE OF THE COVALENCY IN OCTAHEDRAL HEXAFLUORIDES OF TRANSITION-METAL IONShttps://qtcovi.github.io/publication/1987-on-the-rml-dependence-of-the-covalency-in-octahedral-hexafluorides-of-transition/Thu, 01 Jan 1987 00:00:00 +0000https://qtcovi.github.io/publication/1987-on-the-rml-dependence-of-the-covalency-in-octahedral-hexafluorides-of-transition/THEORETICAL CALCULATION OF EQUILIBRIUM GEOMETRIES OF 3D TRANSITION-METAL IONS IN FLUORIDE LATTICEShttps://qtcovi.github.io/publication/1987-theoretical-calculation-of-equilibrium-geometries-of-3d-transition-metal-ions-in/Thu, 01 Jan 1987 00:00:00 +0000https://qtcovi.github.io/publication/1987-theoretical-calculation-of-equilibrium-geometries-of-3d-transition-metal-ions-in/THEORETICAL D-D SPECTRUM AND SPECTRAL PARAMETERS OF CRZ+(Z=1-4), MN-2+, AND V-2+ IN FLUORIDE LATTICEShttps://qtcovi.github.io/publication/1987-theoretical-d-d-spectrum-and-spectral-parameters-of-crz-z-1-4-mn-2-and-v-2-in-fl/Thu, 01 Jan 1987 00:00:00 +0000https://qtcovi.github.io/publication/1987-theoretical-d-d-spectrum-and-spectral-parameters-of-crz-z-1-4-mn-2-and-v-2-in-fl/