List of works - Evelio Francisco

A Molecular Energy Decomposition Scheme for Atoms in Molecules

scientific article published on 2 December 2005

A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space

scientific article published on 28 September 2009

A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants

scientific article published in January 2013

Accurate calculation of spin-orbit coupling constants for 3datoms and ions with effective core potentials and reduced basis sets

scientific article published on 01 September 1987

An electron number distribution view of chemical bonds in real space

scientific article published in 2007

An interacting quantum atoms analysis of the metal-metal bond in [M2(CO)8]n systems.

scientific article published on 25 February 2015

Atomistic simulation of the pressure-temperature-volume diagram in α-Al2O3

scientific article published in April 1996

Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approach

scientific article published on 01 November 2006

Bond Paths as Privileged Exchange Channels

Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

scientific article published on 19 March 2010

Charge transfer, chemical potentials, and the nature of functional groups: answers from quantum chemical topology

scientific article published in 2007

Chemical Interactions and Spin Structure in (O2)4: Implications for the ε-O2 Phase.

scientific article published on 5 April 2013

Chemical fragments in real space: Definitions, properties, and energetic decompositions

scientific article published in 2006

Comparison of Direct and Flow Integration Based Charge Density Population Analyses

scientific article published on 09 November 2007

Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm

scientific article published in May 2010

Correction to “Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules”

scientific article published on 4 September 2012

Derivation of electron-gas interatomic potentials from quantum-mechanical descriptions of ions in crystals

scientific article published in February 1995

Domain-averaged exchange-correlation energies as a physical underpinning for chemical graphs

scientific article published on 28 March 2013

Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory

scientific article published in February 2015

Electron number distribution functions from molecular wavefunctions. Version 2

scientific article published in October 2014

Electron number distribution functions with iterative Hirshfeld atoms

scientific article published in November 2011

Electron number probability distributions for correlated wave functions

scientific article published on 7 March 2007

Evolution of the properties of Al(n)N(n) clusters with size.

scientific article published in December 2005

Exotic Bonding Regimes Uncovered in Excited States

scientific article published on 23 August 2019

First principles study of neutral and anionic (medium-size) aluminum nitride clusters: AlnNn, n=7-16.

scientific article published in March 2006

First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides

scientific article published on 31 October 2002

Fluorine conformational effects characterized by energy decomposition analysis

scientific article published on 07 November 2019

Generalized electron number distribution functions: real space versus orbital space descriptions

scientific article published on 19 September 2010

Global optimization of ionic MgnF2n (n=1–30) clusters

scientific article published on 15 December 2005

Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach

scientific article published on 28 August 2013

Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules

scientific article published in November 2005

Localization and Delocalization in Solids from Electron Distribution Functions

scientific article published on 09 June 2022

Modeling theO2−-O2−interaction for atomistic simulations

scientific article published in May 1995

Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

scientific article published on 25 May 2011

On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds

scientific article published on 9 November 2018

On the interpretation of domain averaged Fermi hole analyses of correlated wavefunctions

scientific article published in 2014

One-electron images in real space: Natural adaptive orbitals

scientific article published on 18 February 2015

Pauling Resonant Structures in Real Space through Electron Number Probability Distributions

scientific article published on 01 February 2007

Performance of the density matrix functional theory in the quantum theory of atoms in molecules.

scientific article published on 27 September 2011

Perspectives for quantum chemical topology in crystallography

scientific article published on 28 March 2013

Pressure-inducedB1-B2 phase transition in alkali halides: General aspects from first-principles calculations

scientific article published in February 1994

Quantum-mechanical analysis of the equation of state of anataseTiO2

scientific article published on 23 October 2001

Reply to comments of Bader on the simplified variational derivation for quantum atoms in molecules

scientific article published in July 2006

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

scientific article published on 27 March 2019

Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls

scientific article published in 2011

Spatial localization, correlation, and statistical dependence of electrons in atomic domains: The X 1 Σ g + and b 3 Σ u + states of H2

scientific article published in April 2007

Spin resolved electron number distribution functions: How spins couple in real space

scientific article published on 01 October 2007

Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective

scientific article published on 15 January 2009

Structure and Bonding in Magnesium Difluoride Clusters: The (MgF2)n(n= 2−3) Clusters

scientific article published in January 2002

The nature of the hydrogen bond: a synthesis from the interacting quantum atoms picture.

scientific article

Theoretical spin-orbit coupling constants for 3dions in crystals

scientific article published on 01 April 1988

Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions

scientific article published on 10 January 2005

Two-electron integrations in the quantum theory of atoms in molecules

scientific article published on 8 March 2004

Universal-binding-energy relations across the rock-salt–cesium chloride phase transition in alkali halides

scientific article published in August 1997

Using Pseudopotentials within the Interacting Quantum Atoms Approach

scientific article published on 9 July 2009

List of works by Evelio Francisco