Ángel Martín Pendás
Latest
- Assessment of Energy Effects Determining cis-trans Proline Isomerization in Dipeptides
- Local spin of atoms in molecules: relation to electron localization and delocalization
- On the impact of nuclear quantum effects on quantum chemical topology
- A Survey of Contemporary Applications of Quantum Chemical Topology
- 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
- Magnetic Superexchange and Mott Insulator Mechanisms in Cubic Perovskites: From First-Principles to Canonical Models
- Metal–Ligand Cooperation in N–H Activation: Bridging Electron-Pushing Formalism and Energy Descriptors
- Pentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Group
- Real Space Partitioning of the First Hyperpolarizability
- Role of the Radical Character in Singlet Fission: An Ab Initio and Quantum Chemical Topology Analysis
- Using topology for understanding your computational results
- A Dynamical Density Field That Shows the Localizability of Electrons: The Exchange-Correlation Ehrenfest Force
- An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors
- Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculations
- Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?
- Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine
- Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors
- How electrons still guard the space: Electron number distribution functions based on QTAIM∩ELF intersections
- Radical revelations: the pnictogen effect in linear acetylenes
- Reply to: An approach to the resolution of the dispute on collective atomic interactions
- Atoms in molecules in real space: a fertile field for chemical bonding
- 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 Charges
- 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 abilities
- A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives
- 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 molecules
- Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?
- 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 molecules
- Partition of the electronic energy of the PM7 method via the interacting quantum atoms approach
- Stronger-together: the cooperativity of aurophilic interactions
- 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 approach
- Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**
- Energetics of Electron Pairs in Electrophilic Aromatic Substitutions
- 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
- On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds
- 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
- Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination
- 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)
- Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators
- Interacting Quantum Atoms—A Review
- Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer
- 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 Correlation
- Exotic Bonding Regimes Uncovered in Excited States
- Fluorine conformational effects characterized by energy decomposition analysis
- 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 acids
- Partition of electronic excitation energies: the IQA/EOM-CCSD method
- Tetrel Interactions from an Interacting Quantum Atoms Perspective
- Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools
- Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions
- Revitalizing the concept of bond order through delocalization measures in real space
- Stability and trans Influence in Fluorinated Gold(I) Coordination Compounds
- A multipolar approach to the interatomic covalent interaction energy
- An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.
- Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective
- Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde
- Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations
- Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density
- Structural effects of trifluoromethylation and fluorination in gold(i) BIPHEP fluorothiolates
- 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)
- Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities
- Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
- Hydrogen bond cooperativity and anticooperativity within the water hexamer.
- The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective
- 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
- Preface to the Special Issue on “Understanding structure and reactivity from topology and beyond”
- 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.
- 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 Distribution
- Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compounds
- An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes
- Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules
- Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices
- The Nature of the Interaction of Organoselenium Molecules with Diiodine
- Useful applications of the electron localization function in high-pressure crystal chemistry
- Chemical Bonding in Group III Nitrides