Ángel Martín Pendás | QTCOVI – Theoretical and Computational Chemistryhttps://qtcovi.github.io/author/angel-martin-pendas/Ángel Martín PendásHugo Blox Builder (https://hugoblox.com)en-usMon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/media/icon_hu11734318148517933569.pngÁngel Martín Pendáshttps://qtcovi.github.io/author/angel-martin-pendas/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/Halogen Bonds in Clathrate Cages: A Real Space Perspectivehttps://qtcovi.github.io/publication/2018-halogen-bonds-in-clathrate-cages-a-real-space-perspective/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-halogen-bonds-in-clathrate-cages-a-real-space-perspective/Real‐Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strengthhttps://qtcovi.github.io/publication/2018-real-space-in-situ-bond-energies-toward-a-consistent-energetic-definition-of-bon/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-real-space-in-situ-bond-energies-toward-a-consistent-energetic-definition-of-bon/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/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/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/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 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-/actions-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/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/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/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/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/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/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/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/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/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/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/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 Substitutionshttps://qtcovi.github.io/publication/2021-energetics-of-electron-pairs-in-electrophilic-aromatic-substitutions/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-energetics-of-electron-pairs-in-electrophilic-aromatic-substitutions/Implementation of the interacting quantum atom energy decomposition using the CASPT2 methodhttps://qtcovi.github.io/publication/2021-implementation-of-the-interacting-quantum-atom-energy-decomposition-using-the-ca/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-implementation-of-the-interacting-quantum-atom-energy-decomposition-using-the-ca/Interacting Quantum Atoms Method for Crystalline Solidshttps://qtcovi.github.io/publication/2021-interacting-quantum-atoms-method-for-crystalline-solids/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-interacting-quantum-atoms-method-for-crystalline-solids/Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioninghttps://qtcovi.github.io/publication/2021-lewis-structures-from-open-quantum-systems-natural-orbitals-real-space-adaptive-/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-lewis-structures-from-open-quantum-systems-natural-orbitals-real-space-adaptive-/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/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/Front Cover: Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer (Chem. Eur. J. 71/2020)https://qtcovi.github.io/publication/2020-front-cover-photochemistry-in-real-space-batho-and-hypsochromism-in-the-water-di/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-front-cover-photochemistry-in-real-space-batho-and-hypsochromism-in-the-water-di/Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operatorshttps://qtcovi.github.io/publication/2020-hierarchies-of-quantum-chemical-descriptors-induced-by-statistical-analyses-of-d/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-hierarchies-of-quantum-chemical-descriptors-induced-by-statistical-analyses-of-d/Interacting Quantum Atoms—A Reviewhttps://qtcovi.github.io/publication/2020-interacting-quantum-atoms-a-review/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-interacting-quantum-atoms-a-review/Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimerhttps://qtcovi.github.io/publication/2020-photochemistry-in-real-space-batho-and-hypsochromism-in-the-water-dimer/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-photochemistry-in-real-space-batho-and-hypsochromism-in-the-water-dimer/Anti-ohmic single molecule electron transport: is it feasible?https://qtcovi.github.io/publication/2019-anti-ohmic-single-molecule-electron-transport-is-it-feasible/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-anti-ohmic-single-molecule-electron-transport-is-it-feasible/Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlationhttps://qtcovi.github.io/publication/2019-assessing-the-reversed-exponential-decay-of-the-electrical-conductance-in-molecu/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-assessing-the-reversed-exponential-decay-of-the-electrical-conductance-in-molecu/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 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/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/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/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-/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/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-/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/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/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/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/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/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/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/Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theoryhttps://qtcovi.github.io/publication/2015-dynamical-correlation-within-the-interacting-quantum-atoms-method-through-couple/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-dynamical-correlation-within-the-interacting-quantum-atoms-method-through-couple/Efficient algorithms for Hirshfeld-I charges.https://qtcovi.github.io/publication/2015-efficient-algorithms-for-hirshfeld-i-charges/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-efficient-algorithms-for-hirshfeld-i-charges/One-electron images in real space: Natural adaptive orbitalshttps://qtcovi.github.io/publication/2015-one-electron-images-in-real-space-natural-adaptive-orbitals/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-one-electron-images-in-real-space-natural-adaptive-orbitals/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/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/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/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/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/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/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/