Aurora Costales Castro | QTCOVI – Theoretical and Computational Chemistryhttps://qtcovi.github.io/author/aurora-costales-castro/Aurora Costales CastroHugo Blox Builder (https://hugoblox.com)en-usMon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/author/aurora-costales-castro/avatar_hu900373120301131397.jpgAurora Costales Castrohttps://qtcovi.github.io/author/aurora-costales-castro/Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?https://qtcovi.github.io/publication/2024-does-aromaticity-play-a-role-in-electronic-and-structural-properties-of-ybn-n-2-/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-does-aromaticity-play-a-role-in-electronic-and-structural-properties-of-ybn-n-2-/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/A real space picture of the role of steric effects in SN2 reactionshttps://qtcovi.github.io/publication/2022-a-real-space-picture-of-the-role-of-steric-effects-in-sn2-reactions/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-a-real-space-picture-of-the-role-of-steric-effects-in-sn2-reactions/Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?https://qtcovi.github.io/publication/2022-does-steric-hindrance-actually-govern-the-competition-between-bimolecular-substi/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-does-steric-hindrance-actually-govern-the-competition-between-bimolecular-substi/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/Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**https://qtcovi.github.io/publication/2021-energetic-descriptors-of-steric-hindrance-in-real-space-an-improved-iqa-picture/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-energetic-descriptors-of-steric-hindrance-in-real-space-an-improved-iqa-picture/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-/On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bondshttps://qtcovi.github.io/publication/2021-on-the-relationship-between-hydrogen-bond-strength-and-the-formation-energy-in-r/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-on-the-relationship-between-hydrogen-bond-strength-and-the-formation-energy-in-r/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/Front Cover: Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer (Chem. 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phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acidshttps://qtcovi.github.io/publication/2019-on-the-impact-of-a-phosphoryl-group-in-the-recognition-capabilities-of-2-aminopy/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-on-the-impact-of-a-phosphoryl-group-in-the-recognition-capabilities-of-2-aminopy/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/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/Halogen Bonds in Clathrate Cages: A Real Space Perspectivehttps://qtcovi.github.io/publication/2018-halogen-bonds-in-clathrate-cages-a-real-space-perspective/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-halogen-bonds-in-clathrate-cages-a-real-space-perspective/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/Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehydehttps://qtcovi.github.io/publication/2017-cooperative-and-anticooperative-effects-in-resonance-assisted-hydrogen-bonds-in-/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-cooperative-and-anticooperative-effects-in-resonance-assisted-hydrogen-bonds-in-/The bifunctional catalytic role of water clusters in the formation of acid rainhttps://qtcovi.github.io/publication/2017-the-bifunctional-catalytic-role-of-water-clusters-in-the-formation-of-acid-rain/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-the-bifunctional-catalytic-role-of-water-clusters-in-the-formation-of-acid-rain/The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspectivehttps://qtcovi.github.io/publication/2016-the-nature-of-resonance-assisted-hydrogen-bonds-a-quantum-chemical-topology-pers/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-the-nature-of-resonance-assisted-hydrogen-bonds-a-quantum-chemical-topology-pers/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/On the Interpretation of Domain averaged Fermi hole analyses for correlated wavefunctionshttps://qtcovi.github.io/publication/2014-on-the-interpretation-of-domain-averaged-fermi-hole-analyses-for-correlated-wave/Wed, 01 Jan 2014 00:00:00 +0000https://qtcovi.github.io/publication/2014-on-the-interpretation-of-domain-averaged-fermi-hole-analyses-for-correlated-wave/Electron number distribution functions with iterative Hirshfeld atomshttps://qtcovi.github.io/publication/2011-electron-number-distribution-functions-with-iterative-hirshfeld-atoms/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-electron-number-distribution-functions-with-iterative-hirshfeld-atoms/ChemInform Abstract: Chemical Bonding in Group III Nitrides.https://qtcovi.github.io/publication/2010-cheminform-abstract-chemical-bonding-in-group-iii-nitrides/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-cheminform-abstract-chemical-bonding-in-group-iii-nitrides/Theoretical study of small clusters of indium oxide: InO, In2O, InO2, In2O2https://qtcovi.github.io/publication/2010-theoretical-study-of-small-clusters-of-indium-oxide-ino-in2o-ino2-in2o2/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-theoretical-study-of-small-clusters-of-indium-oxide-ino-in2o-ino2-in2o2/Topology and Properties of the Electron Density in Solidshttps://qtcovi.github.io/publication/2007-topology-and-properties-of-the-electron-density-in-solids/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-topology-and-properties-of-the-electron-density-in-solids/First Principles Study of Neutral and Anionic (Medium-Size) Aluminum Nitride Clusters: AlnNn, n = 7—16.https://qtcovi.github.io/publication/2006-first-principles-study-of-neutral-and-anionic-medium-size-aluminum-nitride-clust/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-first-principles-study-of-neutral-and-anionic-medium-size-aluminum-nitride-clust/Theoretical study of sequential oxidation of clusters of gallium oxide: Ga3On (n : 4-8)https://qtcovi.github.io/publication/2006-theoretical-study-of-sequential-oxidation-of-clusters-of-gallium-oxide-ga3on-n-4/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-theoretical-study-of-sequential-oxidation-of-clusters-of-gallium-oxide-ga3on-n-4/Energetics and migration of point defects in Ga2O3https://qtcovi.github.io/publication/2005-energetics-and-migration-of-point-defects-in-ga2o3/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-energetics-and-migration-of-point-defects-in-ga2o3/Evolution of the properties of AlnNn clusters with sizehttps://qtcovi.github.io/publication/2005-evolution-of-the-properties-of-alnnn-clusters-with-size/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-evolution-of-the-properties-of-alnnn-clusters-with-size/Structural, energetic, electronic, bonding, and vibrational properties of Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 clustershttps://qtcovi.github.io/publication/2005-structural-energetic-electronic-bonding-and-vibrational-properties-of-ga3o-ga3o2/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-structural-energetic-electronic-bonding-and-vibrational-properties-of-ga3o-ga3o2/Equilibrium geometry and electron detachment energies of anionic Cr2O4, Cr2O5, and Cr2O6 clustershttps://qtcovi.github.io/publication/2004-equilibrium-geometry-and-electron-detachment-energies-of-anionic-cr2o4-cr2o5-and/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-equilibrium-geometry-and-electron-detachment-energies-of-anionic-cr2o4-cr2o5-and/Theoretical study of neutral and ionic states of small clusters of GamOn (m, n = 1, 2)https://qtcovi.github.io/publication/2004-theoretical-study-of-neutral-and-ionic-states-of-small-clusters-of-gamon-m-n-1-2/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-theoretical-study-of-neutral-and-ionic-states-of-small-clusters-of-gamon-m-n-1-2/Theoretical study of the group-IV antisite acceptor defects in CdGeAs2https://qtcovi.github.io/publication/2004-theoretical-study-of-the-group-iv-antisite-acceptor-defects-in-cdgeas2/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-theoretical-study-of-the-group-iv-antisite-acceptor-defects-in-cdgeas2/Topological properties of the electron density of solids and molecules. Recent developments in Oviedohttps://qtcovi.github.io/publication/2004-topological-properties-of-the-electron-density-of-solids-and-molecules-recent-de/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-topological-properties-of-the-electron-density-of-solids-and-molecules-recent-de/Universal Features of the Topological Bond Properties of the Electron Densityhttps://qtcovi.github.io/publication/2004-universal-features-of-the-topological-bond-properties-of-the-electron-density/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-universal-features-of-the-topological-bond-properties-of-the-electron-density/Density functional calculations of small anionic clusters of group III nitrideshttps://qtcovi.github.io/publication/2003-density-functional-calculations-of-small-anionic-clusters-of-group-iii-nitrides/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-density-functional-calculations-of-small-anionic-clusters-of-group-iii-nitrides/Ions in crystals: The topology of the electron density in ionic materials. 4. The danburite (CaB2Si2O8) case and the occurrence of oxide-oxide bond paths in crystalshttps://qtcovi.github.io/publication/2003-ions-in-crystals-the-topology-of-the-electron-density-in-ionic-materials-4-the-d/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-ions-in-crystals-the-topology-of-the-electron-density-in-ionic-materials-4-the-d/Non-nuclear maxima of the electron density on alkaline metalshttps://qtcovi.github.io/publication/2003-non-nuclear-maxima-of-the-electron-density-on-alkaline-metals/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-non-nuclear-maxima-of-the-electron-density-on-alkaline-metals/Theoretical study of neutral and anionic group III nitride clusters: M<sub>n</sub>N<sub>n</sub> (M = Al, Ga, and In; n = 4-6)https://qtcovi.github.io/publication/2003-theoretical-study-of-neutral-and-anionic-group-iii-nitride-clusters-m-sub-n-sub-/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-theoretical-study-of-neutral-and-anionic-group-iii-nitride-clusters-m-sub-n-sub-/Theoretical study of neutral and anionic group III nitride clusters: MnNn (M = Al, Ga, and In; n=4-6)https://qtcovi.github.io/publication/2003-theoretical-study-of-neutral-and-anionic-group-iii-nitride-clusters-mnnn-m-al-ga/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-theoretical-study-of-neutral-and-anionic-group-iii-nitride-clusters-mnnn-m-al-ga/A theoretical study of structural, vibrational, and electronic properties of neutral, positive, and negative indium arsenide clusters, InnAsn (n=1, 2, 3)https://qtcovi.github.io/publication/2002-a-theoretical-study-of-structural-vibrational-and-electronic-properties-of-neutr/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-a-theoretical-study-of-structural-vibrational-and-electronic-properties-of-neutr/Chemical Bonding in Group III Nitrideshttps://qtcovi.github.io/publication/2002-chemical-bonding-in-group-iii-nitrides/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-chemical-bonding-in-group-iii-nitrides/Theoretical study of structural and vibrational properties of (AlP)(n), (AlAs)(n), (GaP)(n), (GaAs)(n), (InP)(n), and (InAs)(n), clusters with n=1, 2, 3https://qtcovi.github.io/publication/2002-theoretical-study-of-structural-and-vibrational-properties-of-alp-n-alas-n-gap-n/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-theoretical-study-of-structural-and-vibrational-properties-of-alp-n-alas-n-gap-n/Concepts in the topology of the electron density in ionic materials: Accumulated experiencehttps://qtcovi.github.io/publication/2001-concepts-in-the-topology-of-the-electron-density-in-ionic-materials-accumulated-/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-concepts-in-the-topology-of-the-electron-density-in-ionic-materials-accumulated-/Structural study of (ALN)(N), (GAN)(N), and (INN)(N) (N=3-6): From N-N dominated molecules to metal-N dominated solid-like clustershttps://qtcovi.github.io/publication/2001-structural-study-of-aln-n-gan-n-and-inn-n-n-3-6-from-n-n-dominated-molecules-to-/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-structural-study-of-aln-n-gan-n-and-inn-n-n-3-6-from-n-n-dominated-molecules-to-/Topological Analysis of Chemical Bonding in Cyclophosphazeneshttps://qtcovi.github.io/publication/2001-topological-analysis-of-chemical-bonding-in-cyclophosphazenes/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-topological-analysis-of-chemical-bonding-in-cyclophosphazenes/First principles study of polyatomic clusters of AlN, GaN, and InN. 1. Structure, stability, vibrations, and ionizationhttps://qtcovi.github.io/publication/2000-first-principles-study-of-polyatomic-clusters-of-aln-gan-and-inn-1-structure-sta/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-first-principles-study-of-polyatomic-clusters-of-aln-gan-and-inn-1-structure-sta/First principles study of polyatomic clusters of AlN, GaN, and InN. 2. Chemical bondinghttps://qtcovi.github.io/publication/2000-first-principles-study-of-polyatomic-clusters-of-aln-gan-and-inn-2-chemical-bond/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-first-principles-study-of-polyatomic-clusters-of-aln-gan-and-inn-2-chemical-bond/Local compressibilities in crystalshttps://qtcovi.github.io/publication/2000-local-compressibilities-in-crystals/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-local-compressibilities-in-crystals/Modeling of the properties of dopants in the NLO semiconductor CdGeAs<sub>2</sub>https://qtcovi.github.io/publication/2000-modeling-of-the-properties-of-dopants-in-the-nlo-semiconductor-cdgeas-sub-2-sub/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-modeling-of-the-properties-of-dopants-in-the-nlo-semiconductor-cdgeas-sub-2-sub/Modeling of the properties of dopants in the NLO semiconductor CdGeAs2https://qtcovi.github.io/publication/2000-modeling-of-the-properties-of-dopants-in-the-nlo-semiconductor-cdgeas2/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-modeling-of-the-properties-of-dopants-in-the-nlo-semiconductor-cdgeas2/Theoretical characterization of the high-pressure phases of PbF2https://qtcovi.github.io/publication/2000-theoretical-characterization-of-the-high-pressure-phases-of-pbf2/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-theoretical-characterization-of-the-high-pressure-phases-of-pbf2/Theoretical study of native and rare-earth defect complexes in beta-PbF2https://qtcovi.github.io/publication/2000-theoretical-study-of-native-and-rare-earth-defect-complexes-in-beta-pbf2/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-theoretical-study-of-native-and-rare-earth-defect-complexes-in-beta-pbf2/Ionic properties of perovskites derived from topological analysis of their wave functionhttps://qtcovi.github.io/publication/1999-ionic-properties-of-perovskites-derived-from-topological-analysis-of-their-wave-/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-ionic-properties-of-perovskites-derived-from-topological-analysis-of-their-wave-/Non-nuclear Maxima of the Electron Densityhttps://qtcovi.github.io/publication/1999-non-nuclear-maxima-of-the-electron-density/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-non-nuclear-maxima-of-the-electron-density/Atomistic calculations of dopant binding energies in ZnGeP2https://qtcovi.github.io/publication/1998-atomistic-calculations-of-dopant-binding-energies-in-zngep2/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-atomistic-calculations-of-dopant-binding-energies-in-zngep2/Ions in crystals: The topology of the electron density in ionic materials .1. Fundamentalshttps://qtcovi.github.io/publication/1997-ions-in-crystals-the-topology-of-the-electron-density-in-ionic-materials-1-funda/Wed, 01 Jan 1997 00:00:00 +0000https://qtcovi.github.io/publication/1997-ions-in-crystals-the-topology-of-the-electron-density-in-ionic-materials-1-funda/Ions in crystals: The topology of the electron density in ionic materials. I. Fundamentalshttps://qtcovi.github.io/publication/1997-ions-in-crystals-the-topology-of-the-electron-density-in-ionic-materials-i-funda/Wed, 01 Jan 1997 00:00:00 +0000https://qtcovi.github.io/publication/1997-ions-in-crystals-the-topology-of-the-electron-density-in-ionic-materials-i-funda/Structural and chemical stability of halide perovskiteshttps://qtcovi.github.io/publication/1997-structural-and-chemical-stability-of-halide-perovskites/Wed, 01 Jan 1997 00:00:00 +0000https://qtcovi.github.io/publication/1997-structural-and-chemical-stability-of-halide-perovskites/