E. Francisco
Latest
- Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory
- Localization and Delocalization in Solids from Electron Distribution Functions
- Questioning the orbital picture of magnetic spin coupling: a real space alternative
- Local spin and open quantum systems: clarifying misconceptions, unifying approaches
- Electronegativity equalization: taming an old problem with new tools
- Electron-pair bonding in real space. Is the charge-shift family supported?
- 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/C8CP07225F
- Decoding real space bonding descriptors in valence bond language
- From quantum fragments to Lewis structures: electron counting in position space
- Real space bond orders are energetic descriptors
- Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques
- Decay rate of real space delocalization measures: a comparison between analytical and test systems
- Emergent Scalar and Vector Fields in Quantum Chemical Topology
- Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach
- An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in M-2(CO)(8) (n) Systems
- Electron number distribution functions from molecular wavefunctions. Version 2
- On the Interpretation of Domain averaged Fermi hole analyses for correlated wavefunctions
- A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants
- Chemical Interactions and Spin Structure in (O 2 ) 4 : Implications for the ε-O 2 Phase
- Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs
- Correction to “Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules”
- Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules
- Electron number distribution functions with iterative Hirshfeld atoms
- Generalized electron number distribution functions: real space versus orbital space descriptions
- Is a more predictable QTAIM possible?
- 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
- ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The MgF2 Molecule
- 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
- EDF: Computing electron number probability distribution functions in real space from molecular wave functions
- Electron–electron interactions between ELF basins
- 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
- Spatial localization, correlation, and statistical dependence of electrons in atomic domains: The and states of H2
- 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.
- Reply to comments of Bader on the simplified variational derivation for quantum atoms in molecules
- Revisiting the variational nature of the quantum theory of atoms in molecules
- 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
- GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model
- Reduced-size representations of high-quality atomic densities. The hybrid Gaussian-exponential case
- Two-electron integrations in the quantum theory of atoms in molecules.
- Spinodal equation of state for rutile TiO2
- ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The (MgF2)n (n = 2-3) Clusters
- First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides
- Hirshfeld surfaces as approximations to interatomic surfaces
- Microscopic Study of the Rock Salt-Caesium Chloride Phase Stability in Alkali Halides
- Structure and Bonding in Magnesium Difluoride Clusters: The (MgF 2 ) n ( n = 2−3) Clusters
- Atomistic simulation of SrF2 polymorphs
- Quantum-mechanical analysis of the equation of state of anatase TiO 2
- Structure and Bonding in Magnesium Difluoride Clusters: The MgF 2 Molecule
- A theoretical study of the cluster vibrations in Cr2O2,Cr2O3, and Cr2O4
- Strategies for determining and using ab initio interionic potentials
- Universal-binding-energy relations across the rock-salt–cesium chloride phase transition in alkali halides
- Atomistic simulation of the pressure-temperature-volume diagram in α-Al2O3
- 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
- Energetics of the RbF+CaF2->RbCaF3 solid state reaction: A first-principles study
- INFERENCE OF CRYSTAL PROPERTIES FROM CLUSTER MAGNITUDES
- Modeling the O 2 − - O 2 − interaction for atomistic simulations
- Stability of B1 and B2 phases from electronic density topology considerations
- Theoretical study of the coordination of the Cr3+ ion in alpha-Al2O3
- Pressure-induced B1-B2 phase transition in alkali halides: General aspects from first-principles calculations.
- Low- and high-pressure ab initio equations of state for the alkali chlorides
- Electronic structure and electronic excitations of solid neon from an ab initio atom-in-the-lattice approach
- Exact versus truncated spectrally resolved exchange in ab initio calculations
- Generalized Huzinaga building‐block equations for nonorthogonal electronic groups: Relation to the Adams–Gilbert theory
- LOCAL WAVE-FUNCTIONS FOR MULTINEGATIVE IONS IN SOLIDS
- Overlap, effective-potential, and projection-operator bicentric integrals over complex Slater-type orbitals
- THEORETICAL COMPUTATION OF THE GYROMAGNETIC FACTOR FOR THE CR-3+ AND V-2+ IONS IN KMGF3
- THEORETICAL D-D SPECTRUM OF CR3+MGO
- THEORETICAL SPIN-ORBIT-COUPLING CONSTANTS FOR 3D IONS IN CRYSTALS
- ACCURATE CALCULATION OF SPIN-ORBIT-COUPLING CONSTANTS FOR 3D ATOMS AND IONS WITH EFFECTIVE CORE POTENTIALS AND REDUCED BASIS-SETS
- 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) HEXAFLUORIDES
- REDUCTION OF ORBITAL SETS
- 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 IONS