Lista de obras - Evelio Francisco - Dominio Público Uruguay

A Molecular Energy Decomposition Scheme for Atoms in Molecules

artículo científico publicado en 2005

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

artículo científico publicado en 2009

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

artículo científico publicado en 2013

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

artículo científico publicado en 1987

An electron number distribution view of chemical bonds in real space

artículo científico publicado en 2007

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

artículo científico publicado en 2015

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

artículo científico publicado en 1996

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

artículo científico publicado en 2006

Bond Paths as Privileged Exchange Channels

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

artículo científico publicado en 2010

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

artículo científico publicado en 2007

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

artículo científico publicado en 2013

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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2012

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

artículo científico publicado en 1995

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

artículo científico publicado en 2013

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

artículo científico publicado en 2015

Electron number distribution functions from molecular wavefunctions. Version 2

artículo científico publicado en 2014

Electron number distribution functions with iterative Hirshfeld atoms

artículo científico publicado en 2011

Electron number probability distributions for correlated wave functions

artículo científico publicado en 2007

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

artículo científico publicado en 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.

artículo científico publicado en 2006

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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2005

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

artículo científico publicado en 2013

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

artículo científico publicado en 2005

Localization and Delocalization in Solids from Electron Distribution Functions

artículo científico publicado en 2022

Modeling theO2−-O2−interaction for atomistic simulations

artículo científico publicado en 1995

Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

artículo científico publicado en 2011

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

artículo científico publicado en 2018

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

artículo científico publicado en 2014

One-electron images in real space: Natural adaptive orbitals

artículo científico publicado en 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.

artículo científico publicado en 2011

Perspectives for quantum chemical topology in crystallography

artículo científico publicado en 2013

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

artículo científico publicado en 1994

Quantum-mechanical analysis of the equation of state of anataseTiO2

artículo científico publicado en 2001

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

artículo científico publicado en 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

artículo científico publicado en 2019

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

artículo científico publicado en 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

artículo científico publicado en 2007

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

artículo científico publicado en 2007

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

artículo científico publicado en 2009

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

artículo científico publicado en 2002

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

artículo científico publicado en 2006

Theoretical spin-orbit coupling constants for 3dions in crystals

artículo científico publicado en 1988

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

artículo científico publicado en 2005

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

artículo científico publicado en 2004

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

artículo científico publicado en 1997

Using Pseudopotentials within the Interacting Quantum Atoms Approach

artículo científico publicado en 2009

Lista de obras de Evelio Francisco

A Molecular Energy Decomposition Scheme for Atoms in Molecules

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

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

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

An electron number distribution view of chemical bonds in real space

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

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

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

Bond Paths as Privileged Exchange Channels

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

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

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

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

Comparison of Direct and Flow Integration Based Charge Density Population Analyses

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

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

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

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

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

Electron number distribution functions from molecular wavefunctions. Version 2

Electron number distribution functions with iterative Hirshfeld atoms

Electron number probability distributions for correlated wave functions

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

Exotic Bonding Regimes Uncovered in Excited States

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

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

Fluorine conformational effects characterized by energy decomposition analysis

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

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

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

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

Localization and Delocalization in Solids from Electron Distribution Functions

Modeling theO2−-O2−interaction for atomistic simulations

Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

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

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

One-electron images in real space: Natural adaptive orbitals

Pauling Resonant Structures in Real Space through Electron Number Probability Distributions

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

Perspectives for quantum chemical topology in crystallography

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

Quantum-mechanical analysis of the equation of state of anataseTiO2

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

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

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

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

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

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

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

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

Theoretical spin-orbit coupling constants for 3dions in crystals

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

Using Pseudopotentials within the Interacting Quantum Atoms Approach