Listar por autor "Francisco Miguélez, Evelio"

A dynamical density field that shows the localizability of electrons: the exchange-correlation ehrenfest force

Mortera Carbonell, A. J.; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Hernández Trujillo, J. (2024)

Anti-ohmic single molecule electron transport: is it feasible?

Gil Guerrero, Sara; Ramos Berdullas, Nicolás; Martín Pendás, Ángel

; Francisco Miguélez, Evelio

; Mandado, Marcos (2019)

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

Suárez Rodríguez, Dimas

; Díaz Fernández, Natalia

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2018)

Atomic shell structure from born probabilities: comparison to other shell descriptors and persistence in molecules

Menéndez Herrero, María

; Munárriz Tabuenca, Julen

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2022)

Atoms in molecules

Martín Pendás, Ángel

; Francisco Miguélez, Evelio

; Munárriz Tabuenca, Julen

; Costales Castro, María Aurora

(2024)

Atoms in molecules in real space: a fertile field for chemical bonding

Martín Pendás, Ángel

; Francisco Miguélez, Evelio

; Suárez Rodríguez, Dimas

; Costales Castro, María Aurora

; Díaz Fernández, Natalia

; Munárriz Tabuenca, Julen

; Rocha Rinza, Tomás; Guevara Vela, José Manuel

(2023)

Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools

Casals Sainz, José Luis; Jiménez Grávalos, Fernando

; Costales Castro, María Aurora

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2018)

Bond Order Densities in Real Space

Casals Sainz, José Luis; Fernández Alarcon, Alberto

; Francisco Miguélez, Evelio

; Costales Castro, María Aurora

; Martín Pendás, Ángel

(2020)

Bonding in classical and nonclassical transition metal carbonyls: The interacting quantum atoms perspective

Tiana, Davide; Francisco Miguélez, Evelio

; Álvarez Blanco, Miguel

; Macchi, Piero; Sironi, Angelo; Martín Pendás, Ángel

(2010)

Buckling in wurtzite-like AlN nanostructures and crystals: Why nano can be different

Fernández Solano, Carlos José

; Costales Castro, María Aurora

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Álvarez Blanco, Miguel

; Lau, Kah Chun; He, Haiying; Pandey, Ravindra (2008)

Can we talk about ionic bonds in molecules? Yes, just as we do for covalent bonds

Martín Pendás, Ángel

; Lopes Rodríguez, Diogo José; Francisco Miguélez, Evelio

(2025)

Chemical Bonding from the Statistics of the Electron Distribution

Martín Pendás, Ángel

; Francisco Miguélez, Evelio

(2019)

Chemical Interactions and Spin Structure in (O-2)(4): Implications for the epsilon-O-2 Phase

García Revilla, Marco Antonio

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Recio Muñiz, José Manuel

; Bartolomei, M.; Hernández Hernández, M. I.; Campos Martínez, J.; Carmona Novillo, E.; Hernández Lamoneda, R. (2013)

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

Fernández Solano, Carlos José

; Martín Pendás, Ángel

; Francisco Miguélez, Evelio

; Álvarez Blanco, Miguel

; Popelier, Paul L. A. (2010)

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

Gallo Bueno, Alfonso

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2016)

Decoding real space bonding descriptors in valence bond language

Martín Pendás, Ángel

; Francisco Miguélez, Evelio

(2018)

DFT performance in the IQA energy partition of small water clusters

Jiménez Grávalos, Fernando

; Casals Sainz, José Luis; Francisco Miguélez, Evelio

; Rocha Rinza, Tomás; Martín Pendás, Ángel

; Guevara Vela, José Manuel

(2020)

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

García Revilla, Marco Antonio

; Francisco Miguélez, Evelio

; Popelier, Paul L. A.; Martín Pendás, Ángel

(2013)

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

Chávez Calvillo, Rodrigo; García Revilla, Marco Antonio

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (2015)

EDF: Computing electron number probability distribution functions in real space from molecular wave functions

Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Álvarez Blanco, Miguel

(2008)

Listar por autor "Francisco Miguélez, Evelio"

A dynamical density field that shows the localizability of electrons: the exchange-correlation ehrenfest force ﻿

Anti-ohmic single molecule electron transport: is it feasible? ﻿

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

Atomic shell structure from born probabilities: comparison to other shell descriptors and persistence in molecules ﻿

Atoms in molecules ﻿

Atoms in molecules in real space: a fertile field for chemical bonding ﻿

Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools ﻿

Bond Order Densities in Real Space ﻿

Bonding in classical and nonclassical transition metal carbonyls: The interacting quantum atoms perspective ﻿

Buckling in wurtzite-like AlN nanostructures and crystals: Why nano can be different ﻿

Can we talk about ionic bonds in molecules? Yes, just as we do for covalent bonds ﻿

Chemical Bonding from the Statistics of the Electron Distribution ﻿

Chemical Interactions and Spin Structure in (O-2)(4): Implications for the epsilon-O-2 Phase ﻿

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

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

Decoding real space bonding descriptors in valence bond language ﻿

DFT performance in the IQA energy partition of small water clusters ﻿

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

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

EDF: Computing electron number probability distribution functions in real space from molecular wave functions ﻿

A dynamical density field that shows the localizability of electrons: the exchange-correlation ehrenfest force

Anti-ohmic single molecule electron transport: is it feasible?

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

Atomic shell structure from born probabilities: comparison to other shell descriptors and persistence in molecules

Atoms in molecules

Atoms in molecules in real space: a fertile field for chemical bonding

Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools

Bond Order Densities in Real Space

Bonding in classical and nonclassical transition metal carbonyls: The interacting quantum atoms perspective

Buckling in wurtzite-like AlN nanostructures and crystals: Why nano can be different

Can we talk about ionic bonds in molecules? Yes, just as we do for covalent bonds

Chemical Bonding from the Statistics of the Electron Distribution

Chemical Interactions and Spin Structure in (O-2)(4): Implications for the epsilon-O-2 Phase

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

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

Decoding real space bonding descriptors in valence bond language

DFT performance in the IQA energy partition of small water clusters

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

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

EDF: Computing electron number probability distribution functions in real space from molecular wave functions