Lista de obras - Angel Martín Pendás - Dominio Público Uruguay

A Molecular Energy Decomposition Scheme for Atoms in Molecules

artículo científico publicado en 2005

A chemical theory of topological insulators

scientific article published on 01 October 2019

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

artículo científico publicado en 2009

A first step towards quantum energy potentials of electron pairs

artículo científico publicado en 2019

A multipolar approach to the interatomic covalent interaction energy

artículo científico publicado en 2017

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

An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.

artículo científico publicado en 2017

Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions

artículo científico publicado en 2018

Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

artículo científico publicado en 2019

Bases for Understanding Polymerization under Pressure: The Practical Case of CO2

artículo científico publicado en 2009

Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools.

artículo científico publicado en 2017

Beyond Standard Charge Density Topological Analyses

artículo científico publicado en 2011

Bond Order Densities in Real Space

scientific article published on 06 January 2020

Chemical Bonding in Group III Nitrides

artículo científico publicado en 2002

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

artículo científico publicado en 2013

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective.

artículo científico publicado en 2017

Collective interactions among organometallics are exotic bonds hidden on lab shelves

artículo científico publicado en 2022

Dative and Electron-Sharing Bonding in C2 F4

artículo científico publicado en 2018

Decay rate of real space delocalization measures: a comparison between analytical and test systems

artículo científico publicado en 2016

Decoding real space bonding descriptors in valence bond language

artículo científico publicado en 2018

Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination

scientific article published on 18 June 2020

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

artículo científico publicado en 2013

Efficient algorithms for Hirshfeld-I charges.

artículo científico publicado en 2015

Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller-Plesset energy

artículo científico publicado en 2020

Electron number probability distributions for correlated wave functions

artículo científico publicado en 2007

Electron-pair bonding in real space. Is the charge-shift family supported?

scientific article published on 01 April 2019

Electronegativity equalization: taming an old problem with new tools

scientific article published on 07 October 2020

Exotic Bonding Regimes Uncovered in Excited States

scientific article published on 23 August 2019

Fluorine conformational effects characterized by energy decomposition analysis

scientific article published on 07 November 2019

From quantum fragments to Lewis structures: electron counting in position space

artículo científico publicado en 2018

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

artículo científico publicado en 2005

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects.

artículo científico publicado en 2016

Hydrogen-Bond Weakening through π Systems: Resonance-Impaired Hydrogen Bonds (RIHB).

artículo científico publicado en 2017

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 Review

artículo científico publicado en 2020

Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions

scientific article published on 13 December 2019

Localization and Delocalization in Solids from Electron Distribution Functions

artículo científico publicado en 2022

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

Partition of electronic excitation energies: the IQA/EOM-CCSD method

artículo científico publicado en 2019

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

artículo científico publicado en 2011

Photochemistry in Real Space: Batho- and Hypsochromism in the Water Dimer

artículo científico publicado en 2020

Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions

artículo científico publicado en 2018

Quantum Chemical Topology as a Theory of Open Quantum Systems

artículo científico publicado en 2018

Real space bond orders are energetic descriptors

artículo científico publicado en 2018

Real-Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength

artículo científico publicado en 2018

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

Revitalizing the concept of bond order through delocalization measures in real space

artículo científico publicado en 2018

Tetrel Interactions from an Interacting Quantum Atoms Perspective

artículo científico publicado en 2019

The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule

artículo científico publicado en 2012

The bifunctional catalytic role of water clusters in the formation of acid rain.

artículo científico publicado en 2017

The nature of the interaction of organoselenium molecules with diiodine

artículo científico publicado en 2011

The rotational barrier of ethane and some of its hexasubstituted derivatives in terms of the forces acting on the electron distribution.

artículo científico publicado en 2015

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

artículo científico publicado en 2009

Unusual substituent effects on the bonding of iminoboranes

artículo científico publicado en 2007

Where Does Electron Correlation Lie? Some Answers from a Real Space Partition.

artículo científico publicado en 2017

π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i).

artículo científico publicado en 2017

Lista de obras de Angel Martín Pendás

A Molecular Energy Decomposition Scheme for Atoms in Molecules

A chemical theory of topological insulators

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

A first step towards quantum energy potentials of electron pairs

A multipolar approach to the interatomic covalent interaction energy

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.

An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.

Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions

Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

Bases for Understanding Polymerization under Pressure: The Practical Case of CO2

Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools.

Beyond Standard Charge Density Topological Analyses

Bond Order Densities in Real Space

Chemical Bonding in Group III Nitrides

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

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective.

Collective interactions among organometallics are exotic bonds hidden on lab shelves

Dative and Electron-Sharing Bonding in C2 F4

Decay rate of real space delocalization measures: a comparison between analytical and test systems

Decoding real space bonding descriptors in valence bond language

Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination

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

Efficient algorithms for Hirshfeld-I charges.

Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller-Plesset energy

Electron number probability distributions for correlated wave functions

Electron-pair bonding in real space. Is the charge-shift family supported?

Electronegativity equalization: taming an old problem with new tools

Exotic Bonding Regimes Uncovered in Excited States

Fluorine conformational effects characterized by energy decomposition analysis

From quantum fragments to Lewis structures: electron counting in position space

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

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects.

Hydrogen-Bond Weakening through π Systems: Resonance-Impaired Hydrogen Bonds (RIHB).

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

Interacting Quantum Atoms-A Review

Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions

Localization and Delocalization in Solids from Electron Distribution Functions

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

Partition of electronic excitation energies: the IQA/EOM-CCSD method

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

Photochemistry in Real Space: Batho- and Hypsochromism in the Water Dimer

Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions

Quantum Chemical Topology as a Theory of Open Quantum Systems

Real space bond orders are energetic descriptors

Real-Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength

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

Revitalizing the concept of bond order through delocalization measures in real space

Tetrel Interactions from an Interacting Quantum Atoms Perspective

The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule

The bifunctional catalytic role of water clusters in the formation of acid rain.

The nature of the interaction of organoselenium molecules with diiodine

The rotational barrier of ethane and some of its hexasubstituted derivatives in terms of the forces acting on the electron distribution.

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

Unusual substituent effects on the bonding of iminoboranes

Where Does Electron Correlation Lie? Some Answers from a Real Space Partition.

π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i).