M. A. Blanco
Latest
- Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls
- Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective
- Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm
- A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space
- Steric Repulsions, Rotation Barriers, and Stereoelectronic Effects: A Real Space Perspective
- Using Pseudopotentials within the Interacting Quantum Atoms Approach
- Charge transfer, chemical potentials, and the nature of functional groups: answers from quantum chemical topology
- Comparison of direct and flow integration based charge density population analyses
- Electron number probability distributions for correlated wave functions
- Pauling Resonant Structures in Real Space through Electron Number Probability Distributions
- Spin resolved electron number distribution functions: How spins couple in real space
- A Molecular Energy Decomposition Scheme for Atoms in Molecules
- Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approach
- Chemical fragments in real space: Definitions, properties, and energetic decompositions
- First Principles Study of Neutral and Anionic (Medium-Size) Aluminum Nitride Clusters: AlnNn, n = 7—16.
- Evolution of the properties of AlnNn clusters with size
- Global optimization of ionic MgnF2n (n=1–30) clusters
- Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions
- Two-electron integrations in the quantum theory of atoms in molecules.
- Universal Features of the Topological Bond Properties of the Electron Density
- Non-nuclear maxima of the electron density on alkaline metals
- First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides
- Microscopic Study of the Rock Salt-Caesium Chloride Phase Stability in Alkali Halides
- Atomistic simulation of SrF2 polymorphs
- Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal
- Theoretical explanation of the uniform compressibility behavior observed in oxide spinels
- First principles study of polyatomic clusters of AlN, GaN, and InN. 1. Structure, stability, vibrations, and ionization
- First principles study of polyatomic clusters of AlN, GaN, and InN. 2. Chemical bonding
- Ions in crystals: The topology of the electron density in ionic materials. V. The B1-B2 phase transition in alkali halides
- Local compressibilities in crystals
- Theoretical characterization of the high-pressure phases of PbF2
- Non-nuclear Maxima of the Electron Density
- Derivation of electron-gas interatomic potentials from quantum-mechanical descriptions of ions in crystals
- Effects of a quantum crystal potential on the derivation of electron gas interionic energies
- Modeling the O 2 − - O 2 − interaction for atomistic simulations
- Stability of B1 and B2 phases from electronic density topology considerations
- Static simulations of Cu + centers in alkali halides
- Pressure-induced B1-B2 phase transition in alkali halides: General aspects from first-principles calculations.