Publications | QTCOVI – Theoretical and Computational Chemistryhttps://qtcovi.github.io/publication/PublicationsHugo Blox Builder (https://hugoblox.com)en-usThu, 01 Jan 2026 00:00:00 +0000https://qtcovi.github.io/media/icon_hu11734318148517933569.pngPublicationshttps://qtcovi.github.io/publication/Assessment of Energy Effects Determining cis-trans Proline Isomerization in Dipeptideshttps://qtcovi.github.io/publication/2026-assessment-of-energy-effects-determining-cis-trans-proline-isomerization-in-dipe/Thu, 01 Jan 2026 00:00:00 +0000https://qtcovi.github.io/publication/2026-assessment-of-energy-effects-determining-cis-trans-proline-isomerization-in-dipe/Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theoryhttps://qtcovi.github.io/publication/2026-chemical-information-from-the-ehrenfest-force-field-based-on-reduced-density-mat/Thu, 01 Jan 2026 00:00:00 +0000https://qtcovi.github.io/publication/2026-chemical-information-from-the-ehrenfest-force-field-based-on-reduced-density-mat/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/On the impact of nuclear quantum effects on quantum chemical topologyhttps://qtcovi.github.io/publication/2026-on-the-impact-of-nuclear-quantum-effects-on-quantum-chemical-topology/Thu, 01 Jan 2026 00:00:00 +0000https://qtcovi.github.io/publication/2026-on-the-impact-of-nuclear-quantum-effects-on-quantum-chemical-topology/A Homobimetallic Frustrated Lewis Pair Cobalt Catalyst for the Methanolysis of Hydrosilaneshttps://qtcovi.github.io/publication/2025-a-homobimetallic-frustrated-lewis-pair-cobalt-catalyst-for-the-methanolysis-of-h/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-a-homobimetallic-frustrated-lewis-pair-cobalt-catalyst-for-the-methanolysis-of-h/A Survey of Contemporary Applications of Quantum Chemical Topologyhttps://qtcovi.github.io/publication/2025-a-survey-of-contemporary-applications-of-quantum-chemical-topology/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-a-survey-of-contemporary-applications-of-quantum-chemical-topology/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/Disposable electrochemical aptasensor for rapid and selective vancomycin detection in clinical samples: Bridging affinity selection, computational modeling and clinical validationhttps://qtcovi.github.io/publication/2025-disposable-electrochemical-aptasensor-for-rapid-and-selective-vancomycin-detecti/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-disposable-electrochemical-aptasensor-for-rapid-and-selective-vancomycin-detecti/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/Enhancing the resonance light scattering of DNA by Be2+ ions and in combination with other metalshttps://qtcovi.github.io/publication/2025-enhancing-the-resonance-light-scattering-of-dna-by-be2-ions-and-in-combination-w/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-enhancing-the-resonance-light-scattering-of-dna-by-be2-ions-and-in-combination-w/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/Hemilability Modulation via Phosphane-Triazole Ligand Design: Impact on Catalytic Formic Acid Dehydrogenationhttps://qtcovi.github.io/publication/2025-hemilability-modulation-via-phosphane-triazole-ligand-design-impact-on-catalytic/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-hemilability-modulation-via-phosphane-triazole-ligand-design-impact-on-catalytic/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/Magnetic Superexchange and Mott Insulator Mechanisms in Cubic Perovskites: From First-Principles to Canonical Modelshttps://qtcovi.github.io/publication/2025-magnetic-superexchange-and-mott-insulator-mechanisms-in-cubic-perovskites-from-f/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-magnetic-superexchange-and-mott-insulator-mechanisms-in-cubic-perovskites-from-f/Metal–Ligand Cooperation in N–H Activation: Bridging Electron-Pushing Formalism and Energy Descriptorshttps://qtcovi.github.io/publication/2025-metal-ligand-cooperation-in-n-h-activation-bridging-electron-pushing-formalism-a/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-metal-ligand-cooperation-in-n-h-activation-bridging-electron-pushing-formalism-a/Organocatalytic CS2 insertion into epoxides in neat conditions: a straightforward approach for the efficient synthesis of Di- and tri-thiocarbonateshttps://qtcovi.github.io/publication/2025-organocatalytic-cs2-insertion-into-epoxides-in-neat-conditions-a-straightforward/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-organocatalytic-cs2-insertion-into-epoxides-in-neat-conditions-a-straightforward/Pentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Grouphttps://qtcovi.github.io/publication/2025-pentafluoroorthotellurate-uncovered-theoretical-perspectives-on-an-extremely-ele/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-pentafluoroorthotellurate-uncovered-theoretical-perspectives-on-an-extremely-ele/Real Space Partitioning of the First Hyperpolarizabilityhttps://qtcovi.github.io/publication/2025-real-space-partitioning-of-the-first-hyperpolarizability/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-real-space-partitioning-of-the-first-hyperpolarizability/Refinement and Truncation of DNA Aptamers Based on Molecular Dynamics Simulations: Computational Protocol and Experimental Validationhttps://qtcovi.github.io/publication/2025-refinement-and-truncation-of-dna-aptamers-based-on-molecular-dynamics-simulation/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-refinement-and-truncation-of-dna-aptamers-based-on-molecular-dynamics-simulation/Role of the Radical Character in Singlet Fission: An Ab Initio and Quantum Chemical Topology Analysishttps://qtcovi.github.io/publication/2025-role-of-the-radical-character-in-singlet-fission-an-ab-initio-and-quantum-chemic/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-role-of-the-radical-character-in-singlet-fission-an-ab-initio-and-quantum-chemic/Using topology for understanding your computational resultshttps://qtcovi.github.io/publication/2025-using-topology-for-understanding-your-computational-results/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-using-topology-for-understanding-your-computational-results/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/An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptorshttps://qtcovi.github.io/publication/2024-an-unsupervised-machine-learning-approach-for-the-automatic-construction-of-loca/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-an-unsupervised-machine-learning-approach-for-the-automatic-construction-of-loca/Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functionshttps://qtcovi.github.io/publication/2024-assessing-the-interactions-between-snake-venom-metalloproteinases-and-hydroxamat/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-assessing-the-interactions-between-snake-venom-metalloproteinases-and-hydroxamat/Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculationshttps://qtcovi.github.io/publication/2024-critical-assessment-of-the-x-ray-restrained-wave-function-approach-advantages-dr/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-critical-assessment-of-the-x-ray-restrained-wave-function-approach-advantages-dr/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-/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/Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptorshttps://qtcovi.github.io/publication/2024-explainable-chemical-artificial-intelligence-from-accurate-machine-learning-of-r/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-explainable-chemical-artificial-intelligence-from-accurate-machine-learning-of-r/How electrons still guard the space: Electron number distribution functions based on QTAIM∩ELF intersectionshttps://qtcovi.github.io/publication/2024-how-electrons-still-guard-the-space-electron-number-distribution-functions-based/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-how-electrons-still-guard-the-space-electron-number-distribution-functions-based/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/Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum‐chemical calculationshttps://qtcovi.github.io/publication/2024-pyrolytic-conversion-of-glucose-into-hydroxymethylfurfural-and-furfural-benchmar/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-pyrolytic-conversion-of-glucose-into-hydroxymethylfurfural-and-furfural-benchmar/Radical revelations: the pnictogen effect in linear acetyleneshttps://qtcovi.github.io/publication/2024-radical-revelations-the-pnictogen-effect-in-linear-acetylenes/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-radical-revelations-the-pnictogen-effect-in-linear-acetylenes/Reply to: An approach to the resolution of the dispute on collective atomic interactionshttps://qtcovi.github.io/publication/2024-reply-to-an-approach-to-the-resolution-of-the-dispute-on-collective-atomic-inter/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-reply-to-an-approach-to-the-resolution-of-the-dispute-on-collective-atomic-inter/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/Calculation of the ELF in the excited state with single-determinant methodshttps://qtcovi.github.io/publication/2023-calculation-of-the-elf-in-the-excited-state-with-single-determinant-methods/Sun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/publication/2023-calculation-of-the-elf-in-the-excited-state-with-single-determinant-methods/Cobalt-catalysed nucleophilic fluorination in organic carbonateshttps://qtcovi.github.io/publication/2023-cobalt-catalysed-nucleophilic-fluorination-in-organic-carbonates/Sun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/publication/2023-cobalt-catalysed-nucleophilic-fluorination-in-organic-carbonates/Decomposition of solid C60–indene adducts by retro Diels Alder reaction – A kinetic and thermodynamic studyhttps://qtcovi.github.io/publication/2023-decomposition-of-solid-c60-indene-adducts-by-retro-diels-alder-reaction-a-kineti/Sun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/publication/2023-decomposition-of-solid-c60-indene-adducts-by-retro-diels-alder-reaction-a-kineti/Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Chargeshttps://qtcovi.github.io/publication/2023-developing-a-user-friendly-code-for-the-fast-estimation-of-well-behaved-real-spa/Sun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/publication/2023-developing-a-user-friendly-code-for-the-fast-estimation-of-well-behaved-real-spa/Exploring the Potential Energy Surface of Pt6 Sub-Nano Clusters Deposited over Graphenehttps://qtcovi.github.io/publication/2023-exploring-the-potential-energy-surface-of-pt6-sub-nano-clusters-deposited-over-g/Sun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/publication/2023-exploring-the-potential-energy-surface-of-pt6-sub-nano-clusters-deposited-over-g/Reply to: On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compoundshttps://qtcovi.github.io/publication/2023-reply-to-on-the-existence-of-collective-interactions-reinforcing-the-metal-ligan/Sun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/publication/2023-reply-to-on-the-existence-of-collective-interactions-reinforcing-the-metal-ligan/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/Wave function analyses of scandium-doped aluminium clusters, AlnSc (n = 1–24), and their CO2 fixation abilitieshttps://qtcovi.github.io/publication/2023-wave-function-analyses-of-scandium-doped-aluminium-clusters-alnsc-n-1-24-and-the/Sun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/publication/2023-wave-function-analyses-of-scandium-doped-aluminium-clusters-alnsc-n-1-24-and-the/A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivativeshttps://qtcovi.github.io/publication/2022-a-qct-view-of-the-interplay-between-hydrogen-bonds-and-aromaticity-in-small-chon/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-a-qct-view-of-the-interplay-between-hydrogen-bonds-and-aromaticity-in-small-chon/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/Amphiphilic cyclodextrins: Dimerization and diazepam binding explored by molecular dynamics simulationshttps://qtcovi.github.io/publication/2022-amphiphilic-cyclodextrins-dimerization-and-diazepam-binding-explored-by-molecula/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-amphiphilic-cyclodextrins-dimerization-and-diazepam-binding-explored-by-molecula/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/Collective interactions among organometallics are exotic bonds hidden on lab shelveshttps://qtcovi.github.io/publication/2022-collective-interactions-among-organometallics-are-exotic-bonds-hidden-on-lab-she/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-collective-interactions-among-organometallics-are-exotic-bonds-hidden-on-lab-she/Cover and Cover Story - Organics, Volume 3, Issue 4 (December 2022)https://qtcovi.github.io/publication/2022-cover-and-cover-story-organics-volume-3-issue-4-december-2022/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-cover-and-cover-story-organics-volume-3-issue-4-december-2022/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/Kinetics and Thermodynamics of the Diels-Alder Addition to Fullereneshttps://qtcovi.github.io/publication/2022-kinetics-and-thermodynamics-of-the-diels-alder-addition-to-fullerenes/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-kinetics-and-thermodynamics-of-the-diels-alder-addition-to-fullerenes/Localization and Delocalization in Solids from Electron Distribution Functionshttps://qtcovi.github.io/publication/2022-localization-and-delocalization-in-solids-from-electron-distribution-functions/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-localization-and-delocalization-in-solids-from-electron-distribution-functions/NNAIMQ: A neural network model for predicting QTAIM chargeshttps://qtcovi.github.io/publication/2022-nnaimq-a-neural-network-model-for-predicting-qtaim-charges/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-nnaimq-a-neural-network-model-for-predicting-qtaim-charges/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/pH-dependent structural changes of arsenic oxoacids in solution and solid phase: Raman spectrometry and computational studieshttps://qtcovi.github.io/publication/2022-ph-dependent-structural-changes-of-arsenic-oxoacids-in-solution-and-solid-phase-/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-ph-dependent-structural-changes-of-arsenic-oxoacids-in-solution-and-solid-phase-/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/Questioning the orbital picture of magnetic spin coupling: a real space alternativehttps://qtcovi.github.io/publication/2022-questioning-the-orbital-picture-of-magnetic-spin-coupling-a-real-space-alternati/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-questioning-the-orbital-picture-of-magnetic-spin-coupling-a-real-space-alternati/Speciation of organoarsenicals in aqueous solutions by Raman spectrometry and quantum chemical calculationshttps://qtcovi.github.io/publication/2022-speciation-of-organoarsenicals-in-aqueous-solutions-by-raman-spectrometry-and-qu/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-speciation-of-organoarsenicals-in-aqueous-solutions-by-raman-spectrometry-and-qu/Stronger-together: the cooperativity of aurophilic interactionshttps://qtcovi.github.io/publication/2022-stronger-together-the-cooperativity-of-aurophilic-interactions/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-stronger-together-the-cooperativity-of-aurophilic-interactions/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/Theoretical Study on the Diels–Alder Reaction of Fullerenes: Analysis of Isomerism, Aromaticity, and Solvationhttps://qtcovi.github.io/publication/2022-theoretical-study-on-the-diels-alder-reaction-of-fullerenes-analysis-of-isomeris/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-theoretical-study-on-the-diels-alder-reaction-of-fullerenes-analysis-of-isomeris/Toward Reliable and Insightful Entropy Calculations on Flexible Moleculeshttps://qtcovi.github.io/publication/2022-toward-reliable-and-insightful-entropy-calculations-on-flexible-molecules/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-toward-reliable-and-insightful-entropy-calculations-on-flexible-molecules/A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energyhttps://qtcovi.github.io/publication/2021-a-quantum-chemical-topology-picture-of-intermolecular-electrostatic-interactions/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-a-quantum-chemical-topology-picture-of-intermolecular-electrostatic-interactions/Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approachhttps://qtcovi.github.io/publication/2021-challenging-the-electrostatic-hole-picture-of-halogen-bonding-using-minimal-mode/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-challenging-the-electrostatic-hole-picture-of-halogen-bonding-using-minimal-mode/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/Energetics of Electron Pairs in Electrophilic Aromatic 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+0000https://qtcovi.github.io/publication/2021-influence-of-charge-configuration-on-substrate-binding-to-sars-cov-2-main-protea/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-/Local spin and open quantum systems: clarifying misconceptions, unifying approacheshttps://qtcovi.github.io/publication/2021-local-spin-and-open-quantum-systems-clarifying-misconceptions-unifying-approache/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-local-spin-and-open-quantum-systems-clarifying-misconceptions-unifying-approache/New models involving quantum chemical parameters for assessing the chromatographic retention processhttps://qtcovi.github.io/publication/2021-new-models-involving-quantum-chemical-parameters-for-assessing-the-chromatograph/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-new-models-involving-quantum-chemical-parameters-for-assessing-the-chromatograph/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/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/Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin 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glycosylation in tumor biomarkers: general selection, characterization and structural modelinghttps://qtcovi.github.io/publication/2020-aptamers-targeting-protein-specific-glycosylation-in-tumor-biomarkers-general-se/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-aptamers-targeting-protein-specific-glycosylation-in-tumor-biomarkers-general-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/Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorinationhttps://qtcovi.github.io/publication/2020-directing-the-crystal-packing-in-triphenylphosphine-gold-i-thiolates-by-ligand-f/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-directing-the-crystal-packing-in-triphenylphosphine-gold-i-thiolates-by-ligand-f/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/Electronegativity equalization: taming an old problem with new toolshttps://qtcovi.github.io/publication/2020-electronegativity-equalization-taming-an-old-problem-with-new-tools/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-electronegativity-equalization-taming-an-old-problem-with-new-tools/Front Cover: Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions (ChemPhysChem 3/2020)https://qtcovi.github.io/publication/2020-front-cover-laplacian-of-the-hamiltonian-kinetic-energy-density-as-an-indicator-/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-front-cover-laplacian-of-the-hamiltonian-kinetic-energy-density-as-an-indicator-/Front Cover: Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer (Chem. 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Is the charge-shift family supported?https://qtcovi.github.io/publication/2019-electron-pair-bonding-in-real-space-is-the-charge-shift-family-supported/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-electron-pair-bonding-in-real-space-is-the-charge-shift-family-supported/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/Mimicking Enzymes: Asymmetric Induction inside a Carbamate-Based Steroidal Clefthttps://qtcovi.github.io/publication/2019-mimicking-enzymes-asymmetric-induction-inside-a-carbamate-based-steroidal-cleft/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-mimicking-enzymes-asymmetric-induction-inside-a-carbamate-based-steroidal-cleft/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/On the impact of a 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/Quantum Chemical Topology as a Theory of Open Quantum Systemshttps://qtcovi.github.io/publication/2019-quantum-chemical-topology-as-a-theory-of-open-quantum-systems/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-quantum-chemical-topology-as-a-theory-of-open-quantum-systems/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/C8CP07225Fhttps://qtcovi.github.io/publication/2019-reply-to-the-comment-on-decoding-real-space-bonding-descriptors-in-valence-bond-/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-reply-to-the-comment-on-decoding-real-space-bonding-descriptors-in-valence-bond-/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/Dative and Electron‐Sharing Bonding in C2F4https://qtcovi.github.io/publication/2018-dative-and-electron-sharing-bonding-in-c2f4/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-dative-and-electron-sharing-bonding-in-c2f4/Decoding real space bonding descriptors in valence bond languagehttps://qtcovi.github.io/publication/2018-decoding-real-space-bonding-descriptors-in-valence-bond-language/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-decoding-real-space-bonding-descriptors-in-valence-bond-language/From quantum fragments to Lewis structures: electron counting in position spacehttps://qtcovi.github.io/publication/2018-from-quantum-fragments-to-lewis-structures-electron-counting-in-position-space/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-from-quantum-fragments-to-lewis-structures-electron-counting-in-position-space/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/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-/Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functionshttps://qtcovi.github.io/publication/2018-quantitative-electron-delocalization-in-solids-from-maximally-localized-wannier-/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-quantitative-electron-delocalization-in-solids-from-maximally-localized-wannier-/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 bond orders are energetic descriptorshttps://qtcovi.github.io/publication/2018-real-space-bond-orders-are-energetic-descriptors/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-real-space-bond-orders-are-energetic-descriptors/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/Revitalizing the concept of bond order through delocalization measures in real spacehttps://qtcovi.github.io/publication/2018-revitalizing-the-concept-of-bond-order-through-delocalization-measures-in-real-s/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-revitalizing-the-concept-of-bond-order-through-delocalization-measures-in-real-s/Stability and trans Influence in Fluorinated Gold(I) Coordination Compoundshttps://qtcovi.github.io/publication/2018-stability-and-trans-influence-in-fluorinated-gold-i-coordination-compounds/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-stability-and-trans-influence-in-fluorinated-gold-i-coordination-compounds/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/Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspectivehttps://qtcovi.github.io/publication/2017-chemical-bonding-in-excited-states-energy-transfer-and-charge-redistribution-fro/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-chemical-bonding-in-excited-states-energy-transfer-and-charge-redistribution-fro/Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complexhttps://qtcovi.github.io/publication/2017-conformational-and-entropy-analyses-of-extended-molecular-dynamics-simulations-o/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-conformational-and-entropy-analyses-of-extended-molecular-dynamics-simulations-o/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-/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/Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculationshttps://qtcovi.github.io/publication/2017-electron-sharing-and-localization-in-real-space-for-the-mott-transition-from-1rd/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-electron-sharing-and-localization-in-real-space-for-the-mott-transition-from-1rd/Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniqueshttps://qtcovi.github.io/publication/2017-energy-partition-analyses-symmetry-adapted-perturbation-theory-and-other-techniq/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-energy-partition-analyses-symmetry-adapted-perturbation-theory-and-other-techniq/Hydrogen-Bond Weakening through π Systems: Resonance-Impaired Hydrogen Bonds (RIHB)https://qtcovi.github.io/publication/2017-hydrogen-bond-weakening-through-systems-resonance-impaired-hydrogen-bonds-rihb/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-hydrogen-bond-weakening-through-systems-resonance-impaired-hydrogen-bonds-rihb/Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexeshttps://qtcovi.github.io/publication/2017-ligand-strain-and-entropic-effects-on-the-binding-of-macrocyclic-and-linear-inhi/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-ligand-strain-and-entropic-effects-on-the-binding-of-macrocyclic-and-linear-inhi/Molecular dynamics studies of matrix metalloproteaseshttps://qtcovi.github.io/publication/2017-molecular-dynamics-studies-of-matrix-metalloproteases/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-molecular-dynamics-studies-of-matrix-metalloproteases/Performance of the RI and RIJCOSX approximations in the topological analysis of the electron densityhttps://qtcovi.github.io/publication/2017-performance-of-the-ri-and-rijcosx-approximations-in-the-topological-analysis-of-/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-performance-of-the-ri-and-rijcosx-approximations-in-the-topological-analysis-of-/Structural effects of trifluoromethylation and fluorination in gold(i) BIPHEP fluorothiolateshttps://qtcovi.github.io/publication/2017-structural-effects-of-trifluoromethylation-and-fluorination-in-gold-i-biphep-flu/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-structural-effects-of-trifluoromethylation-and-fluorination-in-gold-i-biphep-flu/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/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/π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i)https://qtcovi.github.io/publication/2017-backbonding-and-non-covalent-interactions-in-the-johnphos-and-polyfluorothiolate/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-backbonding-and-non-covalent-interactions-in-the-johnphos-and-polyfluorothiolate/Decay Rate of Correlated Real-Space Delocalization Measures: Insights into Chemical Bonding and Mott Transitions from Hydrogen Chainshttps://qtcovi.github.io/publication/2016-decay-rate-of-correlated-real-space-delocalization-measures-insights-into-chemic/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-decay-rate-of-correlated-real-space-delocalization-measures-insights-into-chemic/Decay rate of real space delocalization measures: a comparison between analytical and test systemshttps://qtcovi.github.io/publication/2016-decay-rate-of-real-space-delocalization-measures-a-comparison-between-analytical/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-decay-rate-of-real-space-delocalization-measures-a-comparison-between-analytical/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/Emergent Scalar and Vector Fields in Quantum Chemical Topologyhttps://qtcovi.github.io/publication/2016-emergent-scalar-and-vector-fields-in-quantum-chemical-topology/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-emergent-scalar-and-vector-fields-in-quantum-chemical-topology/Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)https://qtcovi.github.io/publication/2016-extension-of-the-interacting-quantum-atoms-iqa-approach-to-b3lyp-level-density-f/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-extension-of-the-interacting-quantum-atoms-iqa-approach-to-b3lyp-level-density-f/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/Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approachhttps://qtcovi.github.io/publication/2016-partitioning-the-dft-exchange-correlation-energy-in-line-with-the-interacting-qu/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-partitioning-the-dft-exchange-correlation-energy-in-line-with-the-interacting-qu/Role of the Protonation State on the Structure and Dynamics of Albuminhttps://qtcovi.github.io/publication/2016-role-of-the-protonation-state-on-the-structure-and-dynamics-of-albumin/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-role-of-the-protonation-state-on-the-structure-and-dynamics-of-albumin/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/Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulationshttps://qtcovi.github.io/publication/2016-unraveling-the-distinctive-features-of-hemorrhagic-and-non-hemorrhagic-snake-ven/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-unraveling-the-distinctive-features-of-hemorrhagic-and-non-hemorrhagic-snake-ven/A view of covalent and ionic bonding from Maximum Probability Domainshttps://qtcovi.github.io/publication/2015-a-view-of-covalent-and-ionic-bonding-from-maximum-probability-domains/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-a-view-of-covalent-and-ionic-bonding-from-maximum-probability-domains/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/An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in M-2(CO)(8) (n) Systemshttps://qtcovi.github.io/publication/2015-an-interacting-quantum-atoms-analysis-of-the-metal-metal-bond-in-m-2-co-8-n-syst/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-an-interacting-quantum-atoms-analysis-of-the-metal-metal-bond-in-m-2-co-8-n-syst/Direct methods for computing single-molecule entropies from molecular simulationshttps://qtcovi.github.io/publication/2015-direct-methods-for-computing-single-molecule-entropies-from-molecular-simulation/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-direct-methods-for-computing-single-molecule-entropies-from-molecular-simulation/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/Extensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical Peptidehttps://qtcovi.github.io/publication/2015-extensive-simulations-of-the-full-length-matrix-metalloproteinase-2-enzyme-in-a-/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-extensive-simulations-of-the-full-length-matrix-metalloproteinase-2-enzyme-in-a-/Molecular Modeling of Bioorganometallic Compounds: Thermodynamic Properties of Molybdocene-Glutathione Complexes and Mechanism of Peptide Hydrolysishttps://qtcovi.github.io/publication/2015-molecular-modeling-of-bioorganometallic-compounds-thermodynamic-properties-of-mo/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-molecular-modeling-of-bioorganometallic-compounds-thermodynamic-properties-of-mo/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/Preface to the Special Issue on “Understanding structure and reactivity from topology and beyond”https://qtcovi.github.io/publication/2015-preface-to-the-special-issue-on-understanding-structure-and-reactivity-from-topo/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-preface-to-the-special-issue-on-understanding-structure-and-reactivity-from-topo/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/Six questions on topology in theoretical chemistryhttps://qtcovi.github.io/publication/2015-six-questions-on-topology-in-theoretical-chemistry/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-six-questions-on-topology-in-theoretical-chemistry/The Rotational Barrier of Ethane and Some of its Hexasubstituted Derivatives in Terms of the Forces acting on the Electron Distributionhttps://qtcovi.github.io/publication/2015-the-rotational-barrier-of-ethane-and-some-of-its-hexasubstituted-derivatives-in-/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-the-rotational-barrier-of-ethane-and-some-of-its-hexasubstituted-derivatives-in-/Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compoundshttps://qtcovi.github.io/publication/2015-understanding-the-bifurcated-halogen-bonding-n-hal-n-in-bidentate-diazaheterocyc/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-understanding-the-bifurcated-halogen-bonding-n-hal-n-in-bidentate-diazaheterocyc/A Combined Semiempirical and DFT Computational Protocol for Studying Bioorganometallic Complexes: Application to Molybdocene-Cysteine Complexeshttps://qtcovi.github.io/publication/2014-a-combined-semiempirical-and-dft-computational-protocol-for-studying-bioorganome/Wed, 01 Jan 2014 00:00:00 +0000https://qtcovi.github.io/publication/2014-a-combined-semiempirical-and-dft-computational-protocol-for-studying-bioorganome/An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethaneshttps://qtcovi.github.io/publication/2014-an-anatomy-of-intramolecular-atomic-interactions-in-halogen-substituted-trinitro/Wed, 01 Jan 2014 00:00:00 +0000https://qtcovi.github.io/publication/2014-an-anatomy-of-intramolecular-atomic-interactions-in-halogen-substituted-trinitro/An Integrated Computational and Experimental Approach to Gaining Selectivity for MMP-2 within the Gelatinase Subfamilyhttps://qtcovi.github.io/publication/2014-an-integrated-computational-and-experimental-approach-to-gaining-selectivity-for/Wed, 01 Jan 2014 00:00:00 +0000https://qtcovi.github.io/publication/2014-an-integrated-computational-and-experimental-approach-to-gaining-selectivity-for/Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in moleculeshttps://qtcovi.github.io/publication/2014-beyond-the-molecular-orbital-conception-of-electronically-excited-states-through/Wed, 01 Jan 2014 00:00:00 +0000https://qtcovi.github.io/publication/2014-beyond-the-molecular-orbital-conception-of-electronically-excited-states-through/Electron number distribution functions from molecular wavefunctions. Version 2https://qtcovi.github.io/publication/2014-electron-number-distribution-functions-from-molecular-wavefunctions-version-2/Wed, 01 Jan 2014 00:00:00 +0000https://qtcovi.github.io/publication/2014-electron-number-distribution-functions-from-molecular-wavefunctions-version-2/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/On the stability of some analytically solvable maximum probability domainshttps://qtcovi.github.io/publication/2014-on-the-stability-of-some-analytically-solvable-maximum-probability-domains/Wed, 01 Jan 2014 00:00:00 +0000https://qtcovi.github.io/publication/2014-on-the-stability-of-some-analytically-solvable-maximum-probability-domains/Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculationshttps://qtcovi.github.io/publication/2014-sampling-assessment-for-molecular-simulations-using-conformational-entropy-calcu/Wed, 01 Jan 2014 00:00:00 +0000https://qtcovi.github.io/publication/2014-sampling-assessment-for-molecular-simulations-using-conformational-entropy-calcu/A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulantshttps://qtcovi.github.io/publication/2013-a-hierarchy-of-chemical-bonding-indices-in-real-space-from-reduced-density-matri/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-a-hierarchy-of-chemical-bonding-indices-in-real-space-from-reduced-density-matri/CENCALC: A Computational Tool for Conformational Entropy Calculations from Molecular Simulationshttps://qtcovi.github.io/publication/2013-cencalc-a-computational-tool-for-conformational-entropy-calculations-from-molecu/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-cencalc-a-computational-tool-for-conformational-entropy-calculations-from-molecu/Chemical Interactions and Spin Structure in (O 2 ) 4 : Implications for the ε-O 2 Phasehttps://qtcovi.github.io/publication/2013-chemical-interactions-and-spin-structure-in-o-2-4-implications-for-the-o-2-phase/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-chemical-interactions-and-spin-structure-in-o-2-4-implications-for-the-o-2-phase/Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphshttps://qtcovi.github.io/publication/2013-domain-averaged-exchange-correlation-energies-as-a-physical-underpinning-for-che/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-domain-averaged-exchange-correlation-energies-as-a-physical-underpinning-for-che/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-/Insights into the hydrolytic chemistry of molybdocene dichloride based on a theoretical mechanistic studyhttps://qtcovi.github.io/publication/2013-insights-into-the-hydrolytic-chemistry-of-molybdocene-dichloride-based-on-a-theo/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-insights-into-the-hydrolytic-chemistry-of-molybdocene-dichloride-based-on-a-theo/Perspectives for quantum chemical topology in crystallographyhttps://qtcovi.github.io/publication/2013-perspectives-for-quantum-chemical-topology-in-crystallography/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-perspectives-for-quantum-chemical-topology-in-crystallography/Progress towards water-soluble triazole-based selective MMP-2 inhibitorshttps://qtcovi.github.io/publication/2013-progress-towards-water-soluble-triazole-based-selective-mmp-2-inhibitors/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-progress-towards-water-soluble-triazole-based-selective-mmp-2-inhibitors/Theoretical Simulation of AlN Nanobelts and Nanoringshttps://qtcovi.github.io/publication/2013-theoretical-simulation-of-aln-nanobelts-and-nanorings/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-theoretical-simulation-of-aln-nanobelts-and-nanorings/Unraveling the Molecular Structure of the Catalytic Domain of Matrix Metalloproteinase-2 in Complex with a Triple-Helical Peptide by Means of Molecular Dynamics Simulationshttps://qtcovi.github.io/publication/2013-unraveling-the-molecular-structure-of-the-catalytic-domain-of-matrix-metalloprot/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-unraveling-the-molecular-structure-of-the-catalytic-domain-of-matrix-metalloprot/Alternative Interdomain Configurations of the Full-Length MMP-2 Enzyme Explored by Molecular Dynamics Simulationshttps://qtcovi.github.io/publication/2012-alternative-interdomain-configurations-of-the-full-length-mmp-2-enzyme-explored-/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-alternative-interdomain-configurations-of-the-full-length-mmp-2-enzyme-explored-/Bonding between strongly repulsive metal atoms: an oxymoron made real in a confined space of endohedral metallofullereneshttps://qtcovi.github.io/publication/2012-bonding-between-strongly-repulsive-metal-atoms-an-oxymoron-made-real-in-a-confin/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-bonding-between-strongly-repulsive-metal-atoms-an-oxymoron-made-real-in-a-confin/ChemInform Abstract: Bonding Between Strongly Repulsive Metal Atoms: An Oxymoron Made Real in a Confined Space of Endohedral Metallofullereneshttps://qtcovi.github.io/publication/2012-cheminform-abstract-bonding-between-strongly-repulsive-metal-atoms-an-oxymoron-m/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-cheminform-abstract-bonding-between-strongly-repulsive-metal-atoms-an-oxymoron-m/Correction to “Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules”https://qtcovi.github.io/publication/2012-correction-to-performance-of-the-density-matrix-functional-theory-in-the-quantum/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-correction-to-performance-of-the-density-matrix-functional-theory-in-the-quantum/Electron Density and Chemical Bonding II Theoretical Charge Density Studies Forewordhttps://qtcovi.github.io/publication/2012-electron-density-and-chemical-bonding-ii-theoretical-charge-density-studies-fore/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-electron-density-and-chemical-bonding-ii-theoretical-charge-density-studies-fore/Multibody local approximation: Application to conformational entropy calculations on biomoleculeshttps://qtcovi.github.io/publication/2012-multibody-local-approximation-application-to-conformational-entropy-calculations/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-multibody-local-approximation-application-to-conformational-entropy-calculations/Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Moleculeshttps://qtcovi.github.io/publication/2012-performance-of-the-density-matrix-functional-theory-in-the-quantum-theory-of-ato/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-performance-of-the-density-matrix-functional-theory-in-the-quantum-theory-of-ato/The Basicity of Carbonshttps://qtcovi.github.io/publication/2012-the-basicity-of-carbons/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-the-basicity-of-carbons/The Ehrenfest force field: Topology and consequences for the definition of an atom in a moleculehttps://qtcovi.github.io/publication/2012-the-ehrenfest-force-field-topology-and-consequences-for-the-definition-of-an-ato/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-the-ehrenfest-force-field-topology-and-consequences-for-the-definition-of-an-ato/Theoretical Study of the Oxidation of Histidine by Singlet Oxygenhttps://qtcovi.github.io/publication/2012-theoretical-study-of-the-oxidation-of-histidine-by-singlet-oxygen/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-theoretical-study-of-the-oxidation-of-histidine-by-singlet-oxygen/Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologieshttps://qtcovi.github.io/publication/2011-ab-initio-benchmark-calculations-on-ca-ii-complexes-and-assessment-of-density-fu/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-ab-initio-benchmark-calculations-on-ca-ii-complexes-and-assessment-of-density-fu/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/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/Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulationshttps://qtcovi.github.io/publication/2011-entropy-calculations-of-single-molecules-by-combining-the-rigid-rotor-and-harmon/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-entropy-calculations-of-single-molecules-by-combining-the-rigid-rotor-and-harmon/Generalized electron number distribution functions: real space versus orbital space descriptionshttps://qtcovi.github.io/publication/2011-generalized-electron-number-distribution-functions-real-space-versus-orbital-spa/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-generalized-electron-number-distribution-functions-real-space-versus-orbital-spa/Is a more predictable QTAIM possible?https://qtcovi.github.io/publication/2011-is-a-more-predictable-qtaim-possible/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-is-a-more-predictable-qtaim-possible/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/Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)-peptide complexeshttps://qtcovi.github.io/publication/2011-quantum-chemical-calculations-of-stability-constants-study-of-ligand-effects-on-/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-quantum-chemical-calculations-of-stability-constants-study-of-ligand-effects-on-/Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonylshttps://qtcovi.github.io/publication/2011-restoring-orbital-thinking-from-real-space-descriptions-bonding-in-classical-and/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-restoring-orbital-thinking-from-real-space-descriptions-bonding-in-classical-and/The Nature of the Interaction of Organoselenium Molecules with Diiodinehttps://qtcovi.github.io/publication/2011-the-nature-of-the-interaction-of-organoselenium-molecules-with-diiodine/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-the-nature-of-the-interaction-of-organoselenium-molecules-with-diiodine/Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspectivehttps://qtcovi.github.io/publication/2010-bonding-in-classical-and-nonclassical-transition-metal-carbonyls-the-interacting/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-bonding-in-classical-and-nonclassical-transition-metal-carbonyls-the-interacting/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/ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The MgF2 Moleculehttps://qtcovi.github.io/publication/2010-cheminform-abstract-structure-and-bonding-in-magnesium-difluoride-clusters-the-m/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-cheminform-abstract-structure-and-bonding-in-magnesium-difluoride-clusters-the-m/Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithmhttps://qtcovi.github.io/publication/2010-convergence-of-the-multipole-expansion-for-1-2-coulomb-interactions-the-modified/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-convergence-of-the-multipole-expansion-for-1-2-coulomb-interactions-the-modified/Interdomain Conformations in the Full-Length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations Using pyDockhttps://qtcovi.github.io/publication/2010-interdomain-conformations-in-the-full-length-mmp-2-enzyme-explored-by-protein-pr/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-interdomain-conformations-in-the-full-length-mmp-2-enzyme-explored-by-protein-pr/Ketone-Alcohol Hydrogen-Transfer Equilibria: Is the Biooxidation of Halohydrins Blocked?https://qtcovi.github.io/publication/2010-ketone-alcohol-hydrogen-transfer-equilibria-is-the-biooxidation-of-halohydrins-b/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-ketone-alcohol-hydrogen-transfer-equilibria-is-the-biooxidation-of-halohydrins-b/Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculationshttps://qtcovi.github.io/publication/2010-kinetic-and-binding-effects-in-peptide-substrate-selectivity-of-matrix-metallopr/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-kinetic-and-binding-effects-in-peptide-substrate-selectivity-of-matrix-metallopr/Strong In Vitro Activities of Two New Rifabutin Analogs against Multidrug-Resistant Mycobacterium tuberculosishttps://qtcovi.github.io/publication/2010-strong-in-vitro-activities-of-two-new-rifabutin-analogs-against-multidrug-resist/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-strong-in-vitro-activities-of-two-new-rifabutin-analogs-against-multidrug-resist/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/Understanding Regioselective Cleavage in Peptide Hydrolysis by a Palladium(II) Aqua Complex: A Theoretical Point of Viewhttps://qtcovi.github.io/publication/2010-understanding-regioselective-cleavage-in-peptide-hydrolysis-by-a-palladium-ii-aq/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-understanding-regioselective-cleavage-in-peptide-hydrolysis-by-a-palladium-ii-aq/A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real spacehttps://qtcovi.github.io/publication/2009-a-connection-between-domain-averaged-fermi-hole-orbitals-and-electron-number-dis/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-a-connection-between-domain-averaged-fermi-hole-orbitals-and-electron-number-dis/Bases for Understanding Polymerization under Pressure: The Practical Case of CO2https://qtcovi.github.io/publication/2009-bases-for-understanding-polymerization-under-pressure-the-practical-case-of-co2/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-bases-for-understanding-polymerization-under-pressure-the-practical-case-of-co2/Bond metallicity of materials from real space charge density distributionshttps://qtcovi.github.io/publication/2009-bond-metallicity-of-materials-from-real-space-charge-density-distributions/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-bond-metallicity-of-materials-from-real-space-charge-density-distributions/Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals.https://qtcovi.github.io/publication/2009-computation-of-local-and-global-properties-of-the-electron-localization-function/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-computation-of-local-and-global-properties-of-the-electron-localization-function/Critic: a new program for the topological analysis of solid-state electron densitieshttps://qtcovi.github.io/publication/2009-critic-a-new-program-for-the-topological-analysis-of-solid-state-electron-densit/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-critic-a-new-program-for-the-topological-analysis-of-solid-state-electron-densit/Molecular dynamics and quantum mechanical calculations on the mononuclear zinc-beta-lactamase from Bacillus cereus: Protonation state of the active site and imipenem bindinghttps://qtcovi.github.io/publication/2009-molecular-dynamics-and-quantum-mechanical-calculations-on-the-mononuclear-zinc-b/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-molecular-dynamics-and-quantum-mechanical-calculations-on-the-mononuclear-zinc-b/Steric Repulsions, Rotation Barriers, and Stereoelectronic Effects: A Real Space Perspectivehttps://qtcovi.github.io/publication/2009-steric-repulsions-rotation-barriers-and-stereoelectronic-effects-a-real-space-pe/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-steric-repulsions-rotation-barriers-and-stereoelectronic-effects-a-real-space-pe/Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptidehttps://qtcovi.github.io/publication/2009-thermochemical-fragment-energy-method-for-biomolecules-application-to-a-collagen/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-thermochemical-fragment-energy-method-for-biomolecules-application-to-a-collagen/Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuohttps://qtcovi.github.io/publication/2009-toward-understanding-the-photochemistry-of-photoactive-yellow-protein-a-caspt2-c/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-toward-understanding-the-photochemistry-of-photoactive-yellow-protein-a-caspt2-c/Universal compressibility behaviour of ions in ionic crystalshttps://qtcovi.github.io/publication/2009-universal-compressibility-behaviour-of-ions-in-ionic-crystals/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-universal-compressibility-behaviour-of-ions-in-ionic-crystals/Using Pseudopotentials within the Interacting Quantum Atoms Approachhttps://qtcovi.github.io/publication/2009-using-pseudopotentials-within-the-interacting-quantum-atoms-approach/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-using-pseudopotentials-within-the-interacting-quantum-atoms-approach/Buckling in wurtzite-like AlN nanostructures and crystals: Why nano can be differenthttps://qtcovi.github.io/publication/2008-buckling-in-wurtzite-like-aln-nanostructures-and-crystals-why-nano-can-be-differ/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-buckling-in-wurtzite-like-aln-nanostructures-and-crystals-why-nano-can-be-differ/EDF: Computing electron number probability distribution functions in real space from molecular wave functionshttps://qtcovi.github.io/publication/2008-edf-computing-electron-number-probability-distribution-functions-in-real-space-f/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-edf-computing-electron-number-probability-distribution-functions-in-real-space-f/Electron–electron interactions between ELF basinshttps://qtcovi.github.io/publication/2008-electron-electron-interactions-between-elf-basins/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-electron-electron-interactions-between-elf-basins/Entropic Control of the Relative Stability of Triple-helical Collagen Peptide Modelshttps://qtcovi.github.io/publication/2008-entropic-control-of-the-relative-stability-of-triple-helical-collagen-peptide-mo/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-entropic-control-of-the-relative-stability-of-triple-helical-collagen-peptide-mo/From the X-ray Compact Structure to the Elongated Form of the Full-Length MMP-2 Enzyme in Solution: A Molecular Dynamics Studyhttps://qtcovi.github.io/publication/2008-from-the-x-ray-compact-structure-to-the-elongated-form-of-the-full-length-mmp-2-/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-from-the-x-ray-compact-structure-to-the-elongated-form-of-the-full-length-mmp-2-/How electron localization function quantifies and pictures chemical changes in a solid: The B3 -> B1 pressure induced phase transition in BeOhttps://qtcovi.github.io/publication/2008-how-electron-localization-function-quantifies-and-pictures-chemical-changes-in-a/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-how-electron-localization-function-quantifies-and-pictures-chemical-changes-in-a/Molecular dynamics simulations of the active matrix metalloproteinase-2: Positioning of the N-terminal fragment and binding of a small peptide substratehttps://qtcovi.github.io/publication/2008-molecular-dynamics-simulations-of-the-active-matrix-metalloproteinase-2-position/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-molecular-dynamics-simulations-of-the-active-matrix-metalloproteinase-2-position/Monoligand Zn(II) complexes: Ab initio benchmark calculations and comparison with density functional theory methodologieshttps://qtcovi.github.io/publication/2008-monoligand-zn-ii-complexes-ab-initio-benchmark-calculations-and-comparison-with-/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-monoligand-zn-ii-complexes-ab-initio-benchmark-calculations-and-comparison-with-/Peptide hydrolysis catalyzed by matrix metalloproteinase 2: A computational studyhttps://qtcovi.github.io/publication/2008-peptide-hydrolysis-catalyzed-by-matrix-metalloproteinase-2-a-computational-study/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-peptide-hydrolysis-catalyzed-by-matrix-metalloproteinase-2-a-computational-study/Ring opening at N1-C2 bond of azetidin-2-ones by a molybdenum hydroxo-carbonyl complex: evidence from a computational studyhttps://qtcovi.github.io/publication/2008-ring-opening-at-n1-c2-bond-of-azetidin-2-ones-by-a-molybdenum-hydroxo-carbonyl-c/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-ring-opening-at-n1-c2-bond-of-azetidin-2-ones-by-a-molybdenum-hydroxo-carbonyl-c/Theoretical simulation of AIN nanocrystalshttps://qtcovi.github.io/publication/2008-theoretical-simulation-of-ain-nanocrystals/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-theoretical-simulation-of-ain-nanocrystals/Useful applications of the electron localization function in high-pressure crystal chemistryhttps://qtcovi.github.io/publication/2008-useful-applications-of-the-electron-localization-function-in-high-pressure-cryst/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-useful-applications-of-the-electron-localization-function-in-high-pressure-cryst/An electron number distribution view of chemical bonds in real spacehttps://qtcovi.github.io/publication/2007-an-electron-number-distribution-view-of-chemical-bonds-in-real-space/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-an-electron-number-distribution-view-of-chemical-bonds-in-real-space/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/Charge transfer, chemical potentials, and the nature of functional groups: answers from quantum chemical topologyhttps://qtcovi.github.io/publication/2007-charge-transfer-chemical-potentials-and-the-nature-of-functional-groups-answers-/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-charge-transfer-chemical-potentials-and-the-nature-of-functional-groups-answers-/Comparison of direct and flow integration based charge density population analyseshttps://qtcovi.github.io/publication/2007-comparison-of-direct-and-flow-integration-based-charge-density-population-analys/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-comparison-of-direct-and-flow-integration-based-charge-density-population-analys/Electron number probability distributions for correlated wave functionshttps://qtcovi.github.io/publication/2007-electron-number-probability-distributions-for-correlated-wave-functions/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-electron-number-probability-distributions-for-correlated-wave-functions/Molecular dynamics simulations of matrix metalloproteinase 2: Role of the structural metal ionshttps://qtcovi.github.io/publication/2007-molecular-dynamics-simulations-of-matrix-metalloproteinase-2-role-of-the-structu/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-molecular-dynamics-simulations-of-matrix-metalloproteinase-2-role-of-the-structu/Pauling Resonant Structures in Real Space through Electron Number Probability Distributionshttps://qtcovi.github.io/publication/2007-pauling-resonant-structures-in-real-space-through-electron-number-probability-di/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-pauling-resonant-structures-in-real-space-through-electron-number-probability-di/Spatial localization, correlation, and statistical dependence of electrons in atomic domains: The and states of H2https://qtcovi.github.io/publication/2007-spatial-localization-correlation-and-statistical-dependence-of-electrons-in-atom/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-spatial-localization-correlation-and-statistical-dependence-of-electrons-in-atom/Spin resolved electron number distribution functions: How spins couple in real spacehttps://qtcovi.github.io/publication/2007-spin-resolved-electron-number-distribution-functions-how-spins-couple-in-real-sp/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-spin-resolved-electron-number-distribution-functions-how-spins-couple-in-real-sp/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/Unusual substituent effects on the bonding of iminoboraneshttps://qtcovi.github.io/publication/2007-unusual-substituent-effects-on-the-bonding-of-iminoboranes/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-unusual-substituent-effects-on-the-bonding-of-iminoboranes/A computational study of the deacylation mechanism of human butyrylcholinesterasehttps://qtcovi.github.io/publication/2006-a-computational-study-of-the-deacylation-mechanism-of-human-butyrylcholinesteras/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-a-computational-study-of-the-deacylation-mechanism-of-human-butyrylcholinesteras/A Molecular Energy Decomposition Scheme for Atoms in Moleculeshttps://qtcovi.github.io/publication/2006-a-molecular-energy-decomposition-scheme-for-atoms-in-molecules/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-a-molecular-energy-decomposition-scheme-for-atoms-in-molecules/Assessing the protonation state of drug molecules: The case of aztreonamhttps://qtcovi.github.io/publication/2006-assessing-the-protonation-state-of-drug-molecules-the-case-of-aztreonam/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-assessing-the-protonation-state-of-drug-molecules-the-case-of-aztreonam/Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approachhttps://qtcovi.github.io/publication/2006-binding-energies-of-first-row-diatomics-in-the-light-of-the-interacting-quantum-/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-binding-energies-of-first-row-diatomics-in-the-light-of-the-interacting-quantum-/Chemical fragments in real space: Definitions, properties, and energetic decompositionshttps://qtcovi.github.io/publication/2006-chemical-fragments-in-real-space-definitions-properties-and-energetic-decomposit/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-chemical-fragments-in-real-space-definitions-properties-and-energetic-decomposit/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/Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: A theoretical studyhttps://qtcovi.github.io/publication/2006-formation-of-trichlorinated-dibenzo-p-dioxins-from-2-4-dichlorophenol-and-2-4-5-/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-formation-of-trichlorinated-dibenzo-p-dioxins-from-2-4-dichlorophenol-and-2-4-5-/Molecular dynamics simulations of class C beta-lactamase from Citrobacter freundii: Insights into the base catalyst for acylationhttps://qtcovi.github.io/publication/2006-molecular-dynamics-simulations-of-class-c-beta-lactamase-from-citrobacter-freund/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-molecular-dynamics-simulations-of-class-c-beta-lactamase-from-citrobacter-freund/Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinaseshttps://qtcovi.github.io/publication/2006-quantum-chemical-study-on-the-coordination-environment-of-the-catalytic-zinc-ion/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-quantum-chemical-study-on-the-coordination-environment-of-the-catalytic-zinc-ion/Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamaseshttps://qtcovi.github.io/publication/2006-quantum-mechanical-and-molecular-dynamics-simulations-of-ureases-and-zn-beta-lac/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-quantum-mechanical-and-molecular-dynamics-simulations-of-ureases-and-zn-beta-lac/Reply to comments of Bader on the simplified variational derivation for quantum atoms in moleculeshttps://qtcovi.github.io/publication/2006-reply-to-comments-of-bader-on-the-simplified-variational-derivation-for-quantum-/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-reply-to-comments-of-bader-on-the-simplified-variational-derivation-for-quantum-/Revisiting the variational nature of the quantum theory of atoms in moleculeshttps://qtcovi.github.io/publication/2006-revisiting-the-variational-nature-of-the-quantum-theory-of-atoms-in-molecules/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-revisiting-the-variational-nature-of-the-quantum-theory-of-atoms-in-molecules/The nature of the hydrogen bond: A synthesis from the interacting quantum atoms picturehttps://qtcovi.github.io/publication/2006-the-nature-of-the-hydrogen-bond-a-synthesis-from-the-interacting-quantum-atoms-p/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-the-nature-of-the-hydrogen-bond-a-synthesis-from-the-interacting-quantum-atoms-p/Theoretical studies on the ring opening of beta-lactams: Processes in solution and in enzymatic mediahttps://qtcovi.github.io/publication/2006-theoretical-studies-on-the-ring-opening-of-beta-lactams-processes-in-solution-an/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-theoretical-studies-on-the-ring-opening-of-beta-lactams-processes-in-solution-an/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/Global optimization of ionic MgnF2n (n=1–30) clustershttps://qtcovi.github.io/publication/2005-global-optimization-of-ionic-mgnf2n-n-1-30-clusters/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-global-optimization-of-ionic-mgnf2n-n-1-30-clusters/Insights into the base catalysis exerted by the DD-transpeptidase from Streptomyces K15: A molecular dynamics studyhttps://qtcovi.github.io/publication/2005-insights-into-the-base-catalysis-exerted-by-the-dd-transpeptidase-from-streptomy/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-insights-into-the-base-catalysis-exerted-by-the-dd-transpeptidase-from-streptomy/Interacting quantum atoms: a correlated energy decomposition scheme based on the quantum theory of atoms in moleculeshttps://qtcovi.github.io/publication/2005-interacting-quantum-atoms-a-correlated-energy-decomposition-scheme-based-on-the-/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-interacting-quantum-atoms-a-correlated-energy-decomposition-scheme-based-on-the-/Molecular dynamics simulations of human butyrylcholinesterasehttps://qtcovi.github.io/publication/2005-molecular-dynamics-simulations-of-human-butyrylcholinesterase/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-molecular-dynamics-simulations-of-human-butyrylcholinesterase/Molecular dynamics simulations of the TEM-1,beta-lactamase complexed with cephalothinhttps://qtcovi.github.io/publication/2005-molecular-dynamics-simulations-of-the-tem-1-beta-lactamase-complexed-with-cephal/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-molecular-dynamics-simulations-of-the-tem-1-beta-lactamase-complexed-with-cephal/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/Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functionshttps://qtcovi.github.io/publication/2005-two-electron-integrations-in-the-quantum-theory-of-atoms-in-molecules-with-corre/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-two-electron-integrations-in-the-quantum-theory-of-atoms-in-molecules-with-corre/Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlNhttps://qtcovi.github.io/publication/2004-effect-of-dielectric-polarization-on-the-properties-of-charged-point-defects-in-/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-effect-of-dielectric-polarization-on-the-properties-of-charged-point-defects-in-/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/GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye modelhttps://qtcovi.github.io/publication/2004-gibbs-isothermal-isobaric-thermodynamics-of-solids-from-energy-curves-using-a-qu/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-gibbs-isothermal-isobaric-thermodynamics-of-solids-from-energy-curves-using-a-qu/Insights into the phosphoryl-transfer mechanism of cAMP-dependent protein kinase from quantum chemical calculations and molecular dynamics simulationshttps://qtcovi.github.io/publication/2004-insights-into-the-phosphoryl-transfer-mechanism-of-camp-dependent-protein-kinase/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-insights-into-the-phosphoryl-transfer-mechanism-of-camp-dependent-protein-kinase/Molecular dynamics simulations of urea-inhibited urease.https://qtcovi.github.io/publication/2004-molecular-dynamics-simulations-of-urea-inhibited-urease/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-molecular-dynamics-simulations-of-urea-inhibited-urease/On the nature of basic sites on carbon surfaces: An overviewhttps://qtcovi.github.io/publication/2004-on-the-nature-of-basic-sites-on-carbon-surfaces-an-overview/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-on-the-nature-of-basic-sites-on-carbon-surfaces-an-overview/PM3-compatible zinc parameters optimized for metalloenzyme active siteshttps://qtcovi.github.io/publication/2004-pm3-compatible-zinc-parameters-optimized-for-metalloenzyme-active-sites/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-pm3-compatible-zinc-parameters-optimized-for-metalloenzyme-active-sites/Reduced-size representations of high-quality atomic densities. The hybrid Gaussian-exponential casehttps://qtcovi.github.io/publication/2004-reduced-size-representations-of-high-quality-atomic-densities-the-hybrid-gaussia/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-reduced-size-representations-of-high-quality-atomic-densities-the-hybrid-gaussia/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/Two-electron integrations in the quantum theory of atoms in molecules.https://qtcovi.github.io/publication/2004-two-electron-integrations-in-the-quantum-theory-of-atoms-in-molecules/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-two-electron-integrations-in-the-quantum-theory-of-atoms-in-molecules/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/Zn2+ catalysed hydrolysis of beta-lactams: experimental and theoretical studies on the influence of the beta-lactam structurehttps://qtcovi.github.io/publication/2004-zn2-catalysed-hydrolysis-of-beta-lactams-experimental-and-theoretical-studies-on/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-zn2-catalysed-hydrolysis-of-beta-lactams-experimental-and-theoretical-studies-on/A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density.https://qtcovi.github.io/publication/2003-a-classification-of-covalent-ionic-and-metallic-solids-based-on-the-electron-den/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-a-classification-of-covalent-ionic-and-metallic-solids-based-on-the-electron-den/A combined theoretical and experimental research project into the aminolysis of beta-lactam antibiotics: The importance of bifunctional catalysishttps://qtcovi.github.io/publication/2003-a-combined-theoretical-and-experimental-research-project-into-the-aminolysis-of-/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-a-combined-theoretical-and-experimental-research-project-into-the-aminolysis-of-/Basic surface oxides on carbon materials: A global viewhttps://qtcovi.github.io/publication/2003-basic-surface-oxides-on-carbon-materials-a-global-view/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-basic-surface-oxides-on-carbon-materials-a-global-view/Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillinhttps://qtcovi.github.io/publication/2003-conformational-properties-of-penicillins-quantum-chemical-calculations-and-molec/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-conformational-properties-of-penicillins-quantum-chemical-calculations-and-molec/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/Infrared spectroscopy of carbon materials: A quantum chemical study of model compoundshttps://qtcovi.github.io/publication/2003-infrared-spectroscopy-of-carbon-materials-a-quantum-chemical-study-of-model-comp/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-infrared-spectroscopy-of-carbon-materials-a-quantum-chemical-study-of-model-comp/Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillinhttps://qtcovi.github.io/publication/2003-insights-into-the-acylation-mechanism-of-class-a-beta-lactamases-from-molecular-/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-insights-into-the-acylation-mechanism-of-class-a-beta-lactamases-from-molecular-/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/Spinodal equation of state for rutile TiO2https://qtcovi.github.io/publication/2003-spinodal-equation-of-state-for-rutile-tio2/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-spinodal-equation-of-state-for-rutile-tio2/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/Ureases: Quantum chemical calculations on cluster modelshttps://qtcovi.github.io/publication/2003-ureases-quantum-chemical-calculations-on-cluster-models/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-ureases-quantum-chemical-calculations-on-cluster-models/A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Densityhttps://qtcovi.github.io/publication/2002-a-classification-of-covalent-ionic-and-metallic-solids-based-on-the-electron-den/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-a-classification-of-covalent-ionic-and-metallic-solids-based-on-the-electron-den/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/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/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/ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The (MgF2)n (n = 2-3) Clustershttps://qtcovi.github.io/publication/2002-cheminform-abstract-structure-and-bonding-in-magnesium-difluoride-clusters-the-m/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-cheminform-abstract-structure-and-bonding-in-magnesium-difluoride-clusters-the-m/First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halideshttps://qtcovi.github.io/publication/2002-first-principles-study-of-the-rocksalt-cesium-chloride-relative-phase-stability-/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-first-principles-study-of-the-rocksalt-cesium-chloride-relative-phase-stability-/Hirshfeld surfaces as approximations to interatomic surfaceshttps://qtcovi.github.io/publication/2002-hirshfeld-surfaces-as-approximations-to-interatomic-surfaces/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-hirshfeld-surfaces-as-approximations-to-interatomic-surfaces/Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilishttps://qtcovi.github.io/publication/2002-insights-into-the-structure-and-dynamics-of-the-dinuclear-zinc-beta-lactamase-si/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-insights-into-the-structure-and-dynamics-of-the-dinuclear-zinc-beta-lactamase-si/Microscopic Study of the Rock Salt-Caesium Chloride Phase Stability in Alkali Halideshttps://qtcovi.github.io/publication/2002-microscopic-study-of-the-rock-salt-caesium-chloride-phase-stability-in-alkali-ha/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-microscopic-study-of-the-rock-salt-caesium-chloride-phase-stability-in-alkali-ha/Molecular dynamics simulations of the dinuclear zinc-beta-lactamase from bacteroides fragilis complexed with imipenemhttps://qtcovi.github.io/publication/2002-molecular-dynamics-simulations-of-the-dinuclear-zinc-beta-lactamase-from-bactero/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-molecular-dynamics-simulations-of-the-dinuclear-zinc-beta-lactamase-from-bactero/Origins of regioselectivity in the reactions of alpha-lactams with nucleophiles. Two distinct acid-catalyzed pathways involving O- and N-protonationhttps://qtcovi.github.io/publication/2002-origins-of-regioselectivity-in-the-reactions-of-alpha-lactams-with-nucleophiles-/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-origins-of-regioselectivity-in-the-reactions-of-alpha-lactams-with-nucleophiles-/Rigorous characterization of oxygen vacancies in ionic oxideshttps://qtcovi.github.io/publication/2002-rigorous-characterization-of-oxygen-vacancies-in-ionic-oxides/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-rigorous-characterization-of-oxygen-vacancies-in-ionic-oxides/Structure and Bonding in Magnesium Difluoride Clusters: The (MgF 2 ) n ( n = 2−3) Clustershttps://qtcovi.github.io/publication/2002-structure-and-bonding-in-magnesium-difluoride-clusters-the-mgf-2-n-n-2-3-cluster/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-structure-and-bonding-in-magnesium-difluoride-clusters-the-mgf-2-n-n-2-3-cluster/Theoretical study of ammonolysis of monobactams: Kinetic role of the N-sulfonate grouphttps://qtcovi.github.io/publication/2002-theoretical-study-of-ammonolysis-of-monobactams-kinetic-role-of-the-n-sulfonate-/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-theoretical-study-of-ammonolysis-of-monobactams-kinetic-role-of-the-n-sulfonate-/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/Water-assisted alkaline hydrolysis of monobactams: A theoretical studyhttps://qtcovi.github.io/publication/2002-water-assisted-alkaline-hydrolysis-of-monobactams-a-theoretical-study/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-water-assisted-alkaline-hydrolysis-of-monobactams-a-theoretical-study/A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: Consequences for immunochemistry of penicillinshttps://qtcovi.github.io/publication/2001-a-theoretical-study-of-the-aminolysis-reaction-of-lysine-199-of-human-serum-albu/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-a-theoretical-study-of-the-aminolysis-reaction-of-lysine-199-of-human-serum-albu/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/Acylation of class a beta-lactamases by penicillins: A theoretical examination of the role of serine 130 and the beta-lactam carboxylate grouphttps://qtcovi.github.io/publication/2001-acylation-of-class-a-beta-lactamases-by-penicillins-a-theoretical-examination-of/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-acylation-of-class-a-beta-lactamases-by-penicillins-a-theoretical-examination-of/Atomistic simulation of SrF2 polymorphshttps://qtcovi.github.io/publication/2001-atomistic-simulation-of-srf2-polymorphs/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-atomistic-simulation-of-srf2-polymorphs/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-/Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculationshttps://qtcovi.github.io/publication/2001-evaluation-of-the-catalytic-mechanism-of-aicar-transformylase-by-ph-dependent-ki/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-evaluation-of-the-catalytic-mechanism-of-aicar-transformylase-by-ph-dependent-ki/Microscopic analysis of the compressibility in the spinel phase of Si 3 N 4https://qtcovi.github.io/publication/2001-microscopic-analysis-of-the-compressibility-in-the-spinel-phase-of-si-3-n-4/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-microscopic-analysis-of-the-compressibility-in-the-spinel-phase-of-si-3-n-4/Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereushttps://qtcovi.github.io/publication/2001-molecular-dynamics-simulations-of-the-mononuclear-zinc-beta-lactamase-from-bacil/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-molecular-dynamics-simulations-of-the-mononuclear-zinc-beta-lactamase-from-bacil/Molecular dynamics study of the IIA binding site in human serum albumin: Influence of the protonation state of Lys195 and Lys199https://qtcovi.github.io/publication/2001-molecular-dynamics-study-of-the-iia-binding-site-in-human-serum-albumin-influenc/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-molecular-dynamics-study-of-the-iia-binding-site-in-human-serum-albumin-influenc/New developments in applying quantum mechanics to proteinshttps://qtcovi.github.io/publication/2001-new-developments-in-applying-quantum-mechanics-to-proteins/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-new-developments-in-applying-quantum-mechanics-to-proteins/Polarity inversion in the electron density of BP crystalhttps://qtcovi.github.io/publication/2001-polarity-inversion-in-the-electron-density-of-bp-crystal/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-polarity-inversion-in-the-electron-density-of-bp-crystal/Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystalhttps://qtcovi.github.io/publication/2001-practical-embedding-for-ionic-materials-crystal-adapted-pseudopotentials-for-the/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-practical-embedding-for-ionic-materials-crystal-adapted-pseudopotentials-for-the/Quantum chemical study of ester aminolysis catalyzed by a single adenine: A reference reaction for the ribosomal peptide synthesishttps://qtcovi.github.io/publication/2001-quantum-chemical-study-of-ester-aminolysis-catalyzed-by-a-single-adenine-a-refer/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-quantum-chemical-study-of-ester-aminolysis-catalyzed-by-a-single-adenine-a-refer/Quantum-mechanical analysis of the equation of state of anatase TiO 2https://qtcovi.github.io/publication/2001-quantum-mechanical-analysis-of-the-equation-of-state-of-anatase-tio-2/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-quantum-mechanical-analysis-of-the-equation-of-state-of-anatase-tio-2/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-/Structure and Bonding in Magnesium Difluoride Clusters: The MgF 2 Moleculehttps://qtcovi.github.io/publication/2001-structure-and-bonding-in-magnesium-difluoride-clusters-the-mgf-2-molecule/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-structure-and-bonding-in-magnesium-difluoride-clusters-the-mgf-2-molecule/Theoretical explanation of the uniform compressibility behavior observed in oxide spinelshttps://qtcovi.github.io/publication/2001-theoretical-explanation-of-the-uniform-compressibility-behavior-observed-in-oxid/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-theoretical-explanation-of-the-uniform-compressibility-behavior-observed-in-oxid/Theoretical study of amine-assisted aminolysis of penicillins - The kinetic role of the carboxylate grouphttps://qtcovi.github.io/publication/2001-theoretical-study-of-amine-assisted-aminolysis-of-penicillins-the-kinetic-role-o/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-theoretical-study-of-amine-assisted-aminolysis-of-penicillins-the-kinetic-role-o/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/A theoretical study of the cluster vibrations in Cr2O2,Cr2O3, and Cr2O4https://qtcovi.github.io/publication/2000-a-theoretical-study-of-the-cluster-vibrations-in-cr2o2-cr2o3-and-cr2o4/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-a-theoretical-study-of-the-cluster-vibrations-in-cr2o2-cr2o3-and-cr2o4/Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systemshttps://qtcovi.github.io/publication/2000-critical-assessment-of-the-performance-of-the-semiempirical-divide-and-conquer-m/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-critical-assessment-of-the-performance-of-the-semiempirical-divide-and-conquer-m/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/Hydration of zinc ions: theoretical study of [Zn(H2O)(4)](H2O)(8)(2+) and [Zn(H2O)(6)](H2O)(6)(2+)https://qtcovi.github.io/publication/2000-hydration-of-zinc-ions-theoretical-study-of-zn-h2o-4-h2o-8-2-and-zn-h2o-6-h2o-6-/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-hydration-of-zinc-ions-theoretical-study-of-zn-h2o-4-h2o-8-2-and-zn-h2o-6-h2o-6-/Ions in crystals: The topology of the electron density in ionic materials. V. The B1-B2 phase transition in alkali halideshttps://qtcovi.github.io/publication/2000-ions-in-crystals-the-topology-of-the-electron-density-in-ionic-materials-v-the-b/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-ions-in-crystals-the-topology-of-the-electron-density-in-ionic-materials-v-the-b/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/Pyrone-like structures as novel oxygen-based organic superbaseshttps://qtcovi.github.io/publication/2000-pyrone-like-structures-as-novel-oxygen-based-organic-superbases/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-pyrone-like-structures-as-novel-oxygen-based-organic-superbases/Stereochemistry of the furan-maleic anhydride cycloaddition: A theoretical studyhttps://qtcovi.github.io/publication/2000-stereochemistry-of-the-furan-maleic-anhydride-cycloaddition-a-theoretical-study/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-stereochemistry-of-the-furan-maleic-anhydride-cycloaddition-a-theoretical-study/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 studies of hydrolysis, alcoholysis and aminolysis of beta-lactamshttps://qtcovi.github.io/publication/2000-theoretical-studies-of-hydrolysis-alcoholysis-and-aminolysis-of-beta-lactams/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-theoretical-studies-of-hydrolysis-alcoholysis-and-aminolysis-of-beta-lactams/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/Theoretical study of the water-assisted aminolysis of beta-lactams: Implications for the reaction between human serum albumin and penicillinshttps://qtcovi.github.io/publication/2000-theoretical-study-of-the-water-assisted-aminolysis-of-beta-lactams-implications-/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-theoretical-study-of-the-water-assisted-aminolysis-of-beta-lactams-implications-/Transition path for the B3 reversible arrow B1 phase transformation in semiconductorshttps://qtcovi.github.io/publication/2000-transition-path-for-the-b3-reversible-arrow-b1-phase-transformation-in-semicondu/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-transition-path-for-the-b3-reversible-arrow-b1-phase-transformation-in-semicondu/Zinc metallo-beta-lactamase from Bacteroides fragilis: A quantum chemical study on model systems of the active sitehttps://qtcovi.github.io/publication/2000-zinc-metallo-beta-lactamase-from-bacteroides-fragilis-a-quantum-chemical-study-o/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-zinc-metallo-beta-lactamase-from-bacteroides-fragilis-a-quantum-chemical-study-o/Ammonolysis and aminolysis of beta-lactams: A theoretical studyhttps://qtcovi.github.io/publication/1999-ammonolysis-and-aminolysis-of-beta-lactams-a-theoretical-study/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-ammonolysis-and-aminolysis-of-beta-lactams-a-theoretical-study/Competition between Wolff rearrangement and 1,2-hydrogen shift in beta-oxy-alpha-ketocarbenes: Electrostatic and specific solvent effectshttps://qtcovi.github.io/publication/1999-competition-between-wolff-rearrangement-and-1-2-hydrogen-shift-in-beta-oxy-alpha/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-competition-between-wolff-rearrangement-and-1-2-hydrogen-shift-in-beta-oxy-alpha/Contribution of pyrone-type structures to carbon basicity: An ab initio studyhttps://qtcovi.github.io/publication/1999-contribution-of-pyrone-type-structures-to-carbon-basicity-an-ab-initio-study/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-contribution-of-pyrone-type-structures-to-carbon-basicity-an-ab-initio-study/Contribution of pyrone-type structures to carbon basicity: Theoretical evaluation of the pK(a) of model compoundshttps://qtcovi.github.io/publication/1999-contribution-of-pyrone-type-structures-to-carbon-basicity-theoretical-evaluation/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-contribution-of-pyrone-type-structures-to-carbon-basicity-theoretical-evaluation/Importance of a synperiplanar stepwise mechanism through neutral intermediates in the aminolysis of monocyclic beta-lactams: A theoretical analysishttps://qtcovi.github.io/publication/1999-importance-of-a-synperiplanar-stepwise-mechanism-through-neutral-intermediates-i/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-importance-of-a-synperiplanar-stepwise-mechanism-through-neutral-intermediates-i/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-/NH3-assisted ammonolysis of beta-lactams: A theoretical studyhttps://qtcovi.github.io/publication/1999-nh3-assisted-ammonolysis-of-beta-lactams-a-theoretical-study/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-nh3-assisted-ammonolysis-of-beta-lactams-a-theoretical-study/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/Strategies for determining and using ab initio interionic potentialshttps://qtcovi.github.io/publication/1999-strategies-for-determining-and-using-ab-initio-interionic-potentials/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-strategies-for-determining-and-using-ab-initio-interionic-potentials/Theoretical study of the ion-molecule reaction of the vinyl cation with ethanehttps://qtcovi.github.io/publication/1999-theoretical-study-of-the-ion-molecule-reaction-of-the-vinyl-cation-with-ethane/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-theoretical-study-of-the-ion-molecule-reaction-of-the-vinyl-cation-with-ethane/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/Competition between hetero-Diels-Alder and cheletropic addition of sulfur dioxide. Theoretical and experimental substituent effects on the relative stability of 3,6-dihydro-1,2-oxathiin-2-oxides (sultines) and 2,5-dihydrothiophene-1,1-dioxides (sulfolenes). Anomeric effects in sultine and 6-substituted derivativeshttps://qtcovi.github.io/publication/1998-competition-between-hetero-diels-alder-and-cheletropic-addition-of-sulfur-dioxid/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-competition-between-hetero-diels-alder-and-cheletropic-addition-of-sulfur-dioxid/Contribution of the basal planes to carbon basicity: An ab initio study of the H(3)O(+)-pi interaction in cluster modelshttps://qtcovi.github.io/publication/1998-contribution-of-the-basal-planes-to-carbon-basicity-an-ab-initio-study-of-the-h-/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-contribution-of-the-basal-planes-to-carbon-basicity-an-ab-initio-study-of-the-h-/Ions in crystals: the topology of the electron density in ionic materials. III. Geometry and ionic radiihttps://qtcovi.github.io/publication/1998-ions-in-crystals-the-topology-of-the-electron-density-in-ionic-materials-iii-geo/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-ions-in-crystals-the-topology-of-the-electron-density-in-ionic-materials-iii-geo/On the origin of the endo/exo selectivity in Diels-Alder reactionshttps://qtcovi.github.io/publication/1998-on-the-origin-of-the-endo-exo-selectivity-in-diels-alder-reactions/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-on-the-origin-of-the-endo-exo-selectivity-in-diels-alder-reactions/Quantum-mechanical study of thermodynamic and bonding properties of MgF2https://qtcovi.github.io/publication/1998-quantum-mechanical-study-of-thermodynamic-and-bonding-properties-of-mgf2/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-quantum-mechanical-study-of-thermodynamic-and-bonding-properties-of-mgf2/Rearrangement of azirine intermediates to nitriles: Theoretical study of cleavage of 3,4-dihydro-1aH-azirine[2,3-c]pyrrol-2-one to cyanoketene-formaldimine complexhttps://qtcovi.github.io/publication/1998-rearrangement-of-azirine-intermediates-to-nitriles-theoretical-study-of-cleavage/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-rearrangement-of-azirine-intermediates-to-nitriles-theoretical-study-of-cleavage/Theoretical studies of the formation of beta-lactamshttps://qtcovi.github.io/publication/1998-theoretical-studies-of-the-formation-of-beta-lactams/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-theoretical-studies-of-the-formation-of-beta-lactams/Theoretical study of the [2+2] cycloaddition of thioketenes with imines to form beta-thiolactamshttps://qtcovi.github.io/publication/1998-theoretical-study-of-the-2-2-cycloaddition-of-thioketenes-with-imines-to-form-be/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-theoretical-study-of-the-2-2-cycloaddition-of-thioketenes-with-imines-to-form-be/Theoretical study of the reaction (1)[: CH2]+CHO+-> CH3++COhttps://qtcovi.github.io/publication/1998-theoretical-study-of-the-reaction-1-ch2-cho-ch3-co/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-theoretical-study-of-the-reaction-1-ch2-cho-ch3-co/Ab initio study of the H-2 elimination from CH2OH+, CH2NH2+, and CH2SH+https://qtcovi.github.io/publication/1997-ab-initio-study-of-the-h-2-elimination-from-ch2oh-ch2nh2-and-ch2sh/Wed, 01 Jan 1997 00:00:00 +0000https://qtcovi.github.io/publication/1997-ab-initio-study-of-the-h-2-elimination-from-ch2oh-ch2nh2-and-ch2sh/Atomistic calculations of dopant binding energies in ZnGeP<sub>2</sub>https://qtcovi.github.io/publication/1997-atomistic-calculations-of-dopant-binding-energies-in-zngep-sub-2-sub/Wed, 01 Jan 1997 00:00:00 +0000https://qtcovi.github.io/publication/1997-atomistic-calculations-of-dopant-binding-energies-in-zngep-sub-2-sub/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/Ions in crystals: The topology of the electron density in ionic materials. II. The cubic alkali halide perovskiteshttps://qtcovi.github.io/publication/1997-ions-in-crystals-the-topology-of-the-electron-density-in-ionic-materials-ii-the-/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-ii-the-/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/Theoretical study of the zwittazido cleavage of 4-azido-2-pyrrolinones: The role of solvent and substituentshttps://qtcovi.github.io/publication/1997-theoretical-study-of-the-zwittazido-cleavage-of-4-azido-2-pyrrolinones-the-role-/Wed, 01 Jan 1997 00:00:00 +0000https://qtcovi.github.io/publication/1997-theoretical-study-of-the-zwittazido-cleavage-of-4-azido-2-pyrrolinones-the-role-/Universal-binding-energy relations across the rock-salt–cesium chloride phase transition in alkali halideshttps://qtcovi.github.io/publication/1997-universal-binding-energy-relations-across-the-rock-salt-cesium-chloride-phase-tr/Wed, 01 Jan 1997 00:00:00 +0000https://qtcovi.github.io/publication/1997-universal-binding-energy-relations-across-the-rock-salt-cesium-chloride-phase-tr/Ab initio study of the effect of CH ⋯ O hydrogen bonding on the exo/ endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxidehttps://qtcovi.github.io/publication/1996-ab-initio-study-of-the-effect-of-ch-o-hydrogen-bonding-on-the-exo-endo-stereosel/Mon, 01 Jan 1996 00:00:00 +0000https://qtcovi.github.io/publication/1996-ab-initio-study-of-the-effect-of-ch-o-hydrogen-bonding-on-the-exo-endo-stereosel/Anomeric effect in 1,3-dioxole: A theoretical studyhttps://qtcovi.github.io/publication/1996-anomeric-effect-in-1-3-dioxole-a-theoretical-study/Mon, 01 Jan 1996 00:00:00 +0000https://qtcovi.github.io/publication/1996-anomeric-effect-in-1-3-dioxole-a-theoretical-study/Atomistic simulation of the pressure-temperature-volume diagram in α-Al2O3https://qtcovi.github.io/publication/1996-atomistic-simulation-of-the-pressure-temperature-volume-diagram-in-al2o3/Mon, 01 Jan 1996 00:00:00 +0000https://qtcovi.github.io/publication/1996-atomistic-simulation-of-the-pressure-temperature-volume-diagram-in-al2o3/Mechanism of cheletropic reactions of 1,3-dienes with sulfur dioxidehttps://qtcovi.github.io/publication/1996-mechanism-of-cheletropic-reactions-of-1-3-dienes-with-sulfur-dioxide/Mon, 01 Jan 1996 00:00:00 +0000https://qtcovi.github.io/publication/1996-mechanism-of-cheletropic-reactions-of-1-3-dienes-with-sulfur-dioxide/Theoretical analysis of the decomposition of episulfoneshttps://qtcovi.github.io/publication/1996-theoretical-analysis-of-the-decomposition-of-episulfones/Mon, 01 Jan 1996 00:00:00 +0000https://qtcovi.github.io/publication/1996-theoretical-analysis-of-the-decomposition-of-episulfones/Thermodynamical properties of solids from microscopic theory: applications to MgF 2 and Al 2 O 3https://qtcovi.github.io/publication/1996-thermodynamical-properties-of-solids-from-microscopic-theory-applications-to-mgf/Mon, 01 Jan 1996 00:00:00 +0000https://qtcovi.github.io/publication/1996-thermodynamical-properties-of-solids-from-microscopic-theory-applications-to-mgf/A COMPARATIVE-ANALYSIS OF THE MECHANISMS OF CHELETROPIC AND DIELS-ALDER REACTIONS OF 1,3-DIENES WITH SULFUR-DIOXIDE - KINETIC AND THERMODYNAMIC CONTROLShttps://qtcovi.github.io/publication/1995-a-comparative-analysis-of-the-mechanisms-of-cheletropic-and-diels-alder-reaction/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-a-comparative-analysis-of-the-mechanisms-of-cheletropic-and-diels-alder-reaction/Derivation of electron-gas interatomic potentials from quantum-mechanical descriptions of ions in crystalshttps://qtcovi.github.io/publication/1995-derivation-of-electron-gas-interatomic-potentials-from-quantum-mechanical-descri/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-derivation-of-electron-gas-interatomic-potentials-from-quantum-mechanical-descri/Effects of a quantum crystal potential on the derivation of electron gas interionic energieshttps://qtcovi.github.io/publication/1995-effects-of-a-quantum-crystal-potential-on-the-derivation-of-electron-gas-interio/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-effects-of-a-quantum-crystal-potential-on-the-derivation-of-electron-gas-interio/Energetics of the RbF+CaF2->RbCaF3 solid state reaction: A first-principles studyhttps://qtcovi.github.io/publication/1995-energetics-of-the-rbf-caf2-rbcaf3-solid-state-reaction-a-first-principles-study/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-energetics-of-the-rbf-caf2-rbcaf3-solid-state-reaction-a-first-principles-study/HETERO-DIELS-ALDER ADDITIONS OF SULFUR-DIOXIDE TO 1,3-DIENES - A PROPOSAL FOR A NEW REACTIVE DIENE FROM AB-INITIO CALCULATIONShttps://qtcovi.github.io/publication/1995-hetero-diels-alder-additions-of-sulfur-dioxide-to-1-3-dienes-a-proposal-for-a-ne/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-hetero-diels-alder-additions-of-sulfur-dioxide-to-1-3-dienes-a-proposal-for-a-ne/INFERENCE OF CRYSTAL PROPERTIES FROM CLUSTER MAGNITUDEShttps://qtcovi.github.io/publication/1995-inference-of-crystal-properties-from-cluster-magnitudes/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-inference-of-crystal-properties-from-cluster-magnitudes/Modeling the O 2 − - O 2 − interaction for atomistic simulationshttps://qtcovi.github.io/publication/1995-modeling-the-o-2-o-2-interaction-for-atomistic-simulations/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-modeling-the-o-2-o-2-interaction-for-atomistic-simulations/SOLVENT EFFECTS ON THE STEREOSELECTIVITY OF KETENE-IMINE CYCLOADDITION REACTIONShttps://qtcovi.github.io/publication/1995-solvent-effects-on-the-stereoselectivity-of-ketene-imine-cycloaddition-reactions/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-solvent-effects-on-the-stereoselectivity-of-ketene-imine-cycloaddition-reactions/Stability of B1 and B2 phases from electronic density topology considerationshttps://qtcovi.github.io/publication/1995-stability-of-b1-and-b2-phases-from-electronic-density-topology-considerations/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-stability-of-b1-and-b2-phases-from-electronic-density-topology-considerations/Static simulations of Cu + centers in alkali halideshttps://qtcovi.github.io/publication/1995-static-simulations-of-cu-centers-in-alkali-halides/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-static-simulations-of-cu-centers-in-alkali-halides/Theoretical study of the coordination of the Cr3+ ion in alpha-Al2O3https://qtcovi.github.io/publication/1995-theoretical-study-of-the-coordination-of-the-cr3-ion-in-alpha-al2o3/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-theoretical-study-of-the-coordination-of-the-cr3-ion-in-alpha-al2o3/THEORETICAL-STUDY OF THE GAS-PHASE ADDITION OF HF AND HCL TO ETHYLENE - ANALYSIS OF THE CATALYTIC ACTION OF DIMERIC HALIDEShttps://qtcovi.github.io/publication/1995-theoretical-study-of-the-gas-phase-addition-of-hf-and-hcl-to-ethylene-analysis-o/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-theoretical-study-of-the-gas-phase-addition-of-hf-and-hcl-to-ethylene-analysis-o/AB-INITIO STUDY OF THE LEWIS ACID-CATALYZED DIELS-ALDER REACTION OF SULFUR-DIOXIDE WITH ISOPRENE - REGIOSELECTIVITY AND STEREOSELECTIVITYhttps://qtcovi.github.io/publication/1994-ab-initio-study-of-the-lewis-acid-catalyzed-diels-alder-reaction-of-sulfur-dioxi/Sat, 01 Jan 1994 00:00:00 +0000https://qtcovi.github.io/publication/1994-ab-initio-study-of-the-lewis-acid-catalyzed-diels-alder-reaction-of-sulfur-dioxi/AB-INITIO STUDY OF THE THERMAL AND LEWIS ACID-CATALYZED HETERO-DIELS-ALDER REACTIONS OF 1,3-BUTADIENE AND ISOPRENE WITH SULFUR-DIOXIDEhttps://qtcovi.github.io/publication/1994-ab-initio-study-of-the-thermal-and-lewis-acid-catalyzed-hetero-diels-alder-react/Sat, 01 Jan 1994 00:00:00 +0000https://qtcovi.github.io/publication/1994-ab-initio-study-of-the-thermal-and-lewis-acid-catalyzed-hetero-diels-alder-react/Pressure-induced B1-B2 phase transition in alkali halides: General aspects from first-principles calculations.https://qtcovi.github.io/publication/1994-pressure-induced-b1-b2-phase-transition-in-alkali-halides-general-aspects-from-f/Sat, 01 Jan 1994 00:00:00 +0000https://qtcovi.github.io/publication/1994-pressure-induced-b1-b2-phase-transition-in-alkali-halides-general-aspects-from-f/SOLVENT EFFECTS ON HETERO-DIELS-ALDER REACTIONS OF SULFUR-DIOXIDE WITH 1,3-DIENEShttps://qtcovi.github.io/publication/1994-solvent-effects-on-hetero-diels-alder-reactions-of-sulfur-dioxide-with-1-3-diene/Sat, 01 Jan 1994 00:00:00 +0000https://qtcovi.github.io/publication/1994-solvent-effects-on-hetero-diels-alder-reactions-of-sulfur-dioxide-with-1-3-diene/Static simulations of CaF 2 polymorphshttps://qtcovi.github.io/publication/1994-static-simulations-of-caf-2-polymorphs/Sat, 01 Jan 1994 00:00:00 +0000https://qtcovi.github.io/publication/1994-static-simulations-of-caf-2-polymorphs/Ab initio cluster-in-the-lattice description of vanadium-doped zircon: analysis of the impurity centers in vanadium(4+)-doped zircon (ZrSiO4)https://qtcovi.github.io/publication/1993-ab-initio-cluster-in-the-lattice-description-of-vanadium-doped-zircon-analysis-o/Fri, 01 Jan 1993 00:00:00 +0000https://qtcovi.github.io/publication/1993-ab-initio-cluster-in-the-lattice-description-of-vanadium-doped-zircon-analysis-o/Ab initio pair potentials from quantum-mechanical atoms-in-crystals calculationshttps://qtcovi.github.io/publication/1993-ab-initio-pair-potentials-from-quantum-mechanical-atoms-in-crystals-calculations/Fri, 01 Jan 1993 00:00:00 +0000https://qtcovi.github.io/publication/1993-ab-initio-pair-potentials-from-quantum-mechanical-atoms-in-crystals-calculations/ANACAL - A PROGRAM TO CARRY OUT A CONFIGURATIONAL ANALYSIS OF THE WAVE-FUNCTION OF REACTIVE SYSTEMShttps://qtcovi.github.io/publication/1993-anacal-a-program-to-carry-out-a-configurational-analysis-of-the-wave-function-of/Fri, 01 Jan 1993 00:00:00 +0000https://qtcovi.github.io/publication/1993-anacal-a-program-to-carry-out-a-configurational-analysis-of-the-wave-function-of/Low- and high-pressure ab initio equations of state for the alkali chlorideshttps://qtcovi.github.io/publication/1993-low-and-high-pressure-ab-initio-equations-of-state-for-the-alkali-chlorides/Fri, 01 Jan 1993 00:00:00 +0000https://qtcovi.github.io/publication/1993-low-and-high-pressure-ab-initio-equations-of-state-for-the-alkali-chlorides/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 ab initio atom-in-the-lattice approachhttps://qtcovi.github.io/publication/1992-electronic-structure-and-electronic-excitations-of-solid-neon-from-an-ab-initio-/Wed, 01 Jan 1992 00:00:00 +0000https://qtcovi.github.io/publication/1992-electronic-structure-and-electronic-excitations-of-solid-neon-from-an-ab-initio-/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 ab initio calculationshttps://qtcovi.github.io/publication/1992-exact-versus-truncated-spectrally-resolved-exchange-in-ab-initio-calculations/Wed, 01 Jan 1992 00:00:00 +0000https://qtcovi.github.io/publication/1992-exact-versus-truncated-spectrally-resolved-exchange-in-ab-initio-calculations/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/Generalized Huzinaga building‐block equations for nonorthogonal electronic groups: Relation to the Adams–Gilbert theoryhttps://qtcovi.github.io/publication/1992-generalized-huzinaga-building-block-equations-for-nonorthogonal-electronic-group/Wed, 01 Jan 1992 00:00:00 +0000https://qtcovi.github.io/publication/1992-generalized-huzinaga-building-block-equations-for-nonorthogonal-electronic-group/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/LOCAL WAVE-FUNCTIONS FOR MULTINEGATIVE IONS IN SOLIDShttps://qtcovi.github.io/publication/1991-local-wave-functions-for-multinegative-ions-in-solids/Tue, 01 Jan 1991 00:00:00 +0000https://qtcovi.github.io/publication/1991-local-wave-functions-for-multinegative-ions-in-solids/Overlap, effective-potential, and projection-operator bicentric integrals over complex Slater-type orbitalshttps://qtcovi.github.io/publication/1991-overlap-effective-potential-and-projection-operator-bicentric-integrals-over-com/Tue, 01 Jan 1991 00:00:00 +0000https://qtcovi.github.io/publication/1991-overlap-effective-potential-and-projection-operator-bicentric-integrals-over-com/The theory of electronic separability and the properties of impurities and defects in ionic crystalshttps://qtcovi.github.io/publication/1991-the-theory-of-electronic-separability-and-the-properties-of-impurities-and-defec/Tue, 01 Jan 1991 00:00:00 +0000https://qtcovi.github.io/publication/1991-the-theory-of-electronic-separability-and-the-properties-of-impurities-and-defec/THEORETICAL COMPUTATION OF THE GYROMAGNETIC FACTOR FOR THE CR-3+ AND V-2+ IONS IN KMGF3https://qtcovi.github.io/publication/1991-theoretical-computation-of-the-gyromagnetic-factor-for-the-cr-3-and-v-2-ions-in-/Tue, 01 Jan 1991 00:00:00 +0000https://qtcovi.github.io/publication/1991-theoretical-computation-of-the-gyromagnetic-factor-for-the-cr-3-and-v-2-ions-in-/THEORETICAL D-D SPECTRUM OF CR3+MGOhttps://qtcovi.github.io/publication/1991-theoretical-d-d-spectrum-of-cr3-mgo/Tue, 01 Jan 1991 00:00:00 +0000https://qtcovi.github.io/publication/1991-theoretical-d-d-spectrum-of-cr3-mgo/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/THEORETICAL SPIN-ORBIT-COUPLING CONSTANTS FOR 3D IONS IN CRYSTALShttps://qtcovi.github.io/publication/1988-theoretical-spin-orbit-coupling-constants-for-3d-ions-in-crystals/Fri, 01 Jan 1988 00:00:00 +0000https://qtcovi.github.io/publication/1988-theoretical-spin-orbit-coupling-constants-for-3d-ions-in-crystals/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-/ACCURATE CALCULATION OF SPIN-ORBIT-COUPLING CONSTANTS FOR 3D ATOMS AND IONS WITH EFFECTIVE CORE POTENTIALS AND REDUCED BASIS-SETShttps://qtcovi.github.io/publication/1987-accurate-calculation-of-spin-orbit-coupling-constants-for-3d-atoms-and-ions-with/Thu, 01 Jan 1987 00:00:00 +0000https://qtcovi.github.io/publication/1987-accurate-calculation-of-spin-orbit-coupling-constants-for-3d-atoms-and-ions-with/BASIS-SETS GENERATION - RELATION BETWEEN ADAMOWICZ AND THE MAXIMUM OVERLAP METHODhttps://qtcovi.github.io/publication/1987-basis-sets-generation-relation-between-adamowicz-and-the-maximum-overlap-method/Thu, 01 Jan 1987 00:00:00 +0000https://qtcovi.github.io/publication/1987-basis-sets-generation-relation-between-adamowicz-and-the-maximum-overlap-method/CORE PROJECTION EFFECTS IN NEAR-ABINITIO VALENCE CALCULATIONS .2. GROUND-STATE GEOMETRY OF OCTAHEDRAL CHROMIUM (CHROMIUM-I, CHROMIUM-II, CHROMIUM-III, AND CHROMIUM-IV) HEXAFLUORIDEShttps://qtcovi.github.io/publication/1987-core-projection-effects-in-near-abinitio-valence-calculations-2-ground-state-geo/Thu, 01 Jan 1987 00:00:00 +0000https://qtcovi.github.io/publication/1987-core-projection-effects-in-near-abinitio-valence-calculations-2-ground-state-geo/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/REDUCTION OF ORBITAL SETShttps://qtcovi.github.io/publication/1987-reduction-of-orbital-sets/Thu, 01 Jan 1987 00:00:00 +0000https://qtcovi.github.io/publication/1987-reduction-of-orbital-sets/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/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 IONShttps://qtcovi.github.io/publication/1986-the-maximum-overlap-method-a-general-and-efficient-scheme-for-reducing-basis-set/Wed, 01 Jan 1986 00:00:00 +0000https://qtcovi.github.io/publication/1986-the-maximum-overlap-method-a-general-and-efficient-scheme-for-reducing-basis-set/