Evelio Francisco Miguélez is Associate Professor of Physical Chemistry at the University of Oviedo. His work centres on the development and application of quantum chemical topology methods, including IQA-based energy decomposition and real-space electron correlation descriptors.
Interests
- Quantum Chemical Topology
- IQA energy partitioning
- Electron correlation descriptors
- Non-covalent interactions
Latest
- Local spin of atoms in molecules: relation to electron localization and delocalization
- Can we talk about ionic bonds in molecules? Yes, just as we do for covalent bonds
- Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine
- Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potential
- Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds
- Linnett is Back: Chemical Bonding through the Lens of Born Maxima
- A Dynamical Density Field That Shows the Localizability of Electrons: The Exchange-Correlation Ehrenfest Force
- Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine
- Linnett is back: understanding chemical bonds through the lens of Born maxima
- Atoms in molecules in real space: a fertile field for chemical bonding
- The Ehrenfest force field: A perspective based on electron density functions
- Atomic shell structure from Born probabilities: Comparison to other shell descriptors and persistence in molecules
- Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules
- Partition of the electronic energy of the PM7 method via the interacting quantum atoms approach
- QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach
- The role of references and the elusive nature of the chemical bond
- Implementation of the interacting quantum atom energy decomposition using the CASPT2 method
- Interacting Quantum Atoms Method for Crystalline Solids
- Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning
- Questioning the orbital picture of magnetic spin coupling: a real space alternative
- The nature of the intermolecular interaction in (H2X)2 (X = O, S, Se)
- Bond Order Densities in Real Space
- Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy
- Front Cover: Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer (Chem. Eur. J. 71/2020)
- Interacting Quantum Atoms—A Review
- Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approaches
- Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer
- Anti-ohmic single molecule electron transport: is it feasible?
- Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space
- Exotic Bonding Regimes Uncovered in Excited States
- Fluorine conformational effects characterized by energy decomposition analysis
- On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds
- Partition of electronic excitation energies: the IQA/EOM-CCSD method
- 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.
- Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools
- Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions
- Quantum Chemical Topology as a Theory of Open Quantum Systems
- Real‐Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength
- A multipolar approach to the interatomic covalent interaction energy
- An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.
- Cover Feature: Where Does Electron Correlation Lie? Some Answers from a Real Space Partition (ChemPhysChem 24/2017)
- Where Does Electron Correlation Lie? Some Answers from a Real Space Partition
- Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities
- How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects.
- Hydrogen bond cooperativity and anticooperativity within the water hexamer.
- An energy partition method based on localized molecular orbitals
- Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory
- Efficient algorithms for Hirshfeld-I charges.
- One-electron images in real space: Natural adaptive orbitals
- Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes.
- Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach
- Beyond Standard Charge Density Topological Analyses
- Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices
- Bond Paths as Privileged Exchange Channels
- Atomistic simulation of the equation of state of SrF2 using electron gas interionic potentials
- Ab initio calculations of pressure-induced polymorphism in ZnTe
- Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program
- ABINITIO PERTURBED ION CALCULATIONS ON OXOPEROVSKITES AND FLUOROPEROVSKITES
- ELECTRONIC-STRUCTURE AND ELECTRONIC EXCITATIONS OF SOLID NEON FROM AN ABINITIO ATOM-IN-THE-LATTICE APPROACH
- EXACT VERSUS TRUNCATED SPECTRALLY RESOLVED EXCHANGE IN ABINITIO CALCULATIONS
- QUANTUM-MECHANICAL CLUSTER CALCULATIONS OF SOLIDS - THE ABINITIO PERTURBED ION METHOD
- THEORETICAL CALCULATION OF D-D SPECTRA IN IONIC-CRYSTALS
- THE COULOMBIC LATTICE POTENTIAL OF IONIC COMPOUNDS - THE CUBIC PEROVSKITES
- 3D-4S AND 3D-4P ELECTRONIC-TRANSITIONS IN M-2+-NAF AND M-2+-KMGF3 (M = V, CR, AND MN) - RESULTS OF A CLUSTER-MODEL CALCULATION
- A NEW MODEL FOR THE CLUSTER-LATTICE INTERACTION IN CLUSTER-TYPE CALCULATIONS OF TRANSITION-METAL IONS IN CRYSTALS
- ELECTRONIC DEFORMATION DENSITY MAPS FOR MANGANESE AND CHROMIUM HEXAFLUORIDE IONS
- ON THE RML DEPENDENCE OF THE COVALENCY IN OCTAHEDRAL HEXAFLUORIDES OF TRANSITION-METAL IONS
- THEORETICAL CALCULATION OF EQUILIBRIUM GEOMETRIES OF 3D TRANSITION-METAL IONS IN FLUORIDE LATTICES
- THEORETICAL D-D SPECTRUM AND SPECTRAL PARAMETERS OF CRZ+(Z=1-4), MN-2+, AND V-2+ IN FLUORIDE LATTICES