J. Gázquez

发表

Local softness and chemical reactivity of maleimide: nucleophilic addition

A. Vela, F. Méndez, M. Galván, 1992 .

Electrodonating and electroaccepting powers.

A. Cedillo, A. Vela, J. Gázquez, 2007, The journal of physical chemistry. A.

Oxygen vacancy model in strong metal-support interaction

Miguel Ángel Asensio Sánchez, J. Gázquez, 1987 .

Piecewise polynomial electronic wavefunctions

J. Gázquez, H. Silverstone, 1977 .

Chemical hardness: Temperature dependent definitions and reactivity principles.

P. Ayers, A. Vela, J. Gázquez, 2018, The Journal of chemical physics.

Temperature‐dependent approach to chemical reactivity concepts in density functional theory

P. Ayers, A. Vela, J. Gázquez, 2018, International Journal of Quantum Chemistry.

Thermodynamic hardness and the maximum hardness principle.

P. Ayers, A. Vela, J. Gázquez, 2017, The Journal of chemical physics.

Global and Local Partitioning of the Charge Transferred in the Parr-Pearson Model.

A. Vela, J. Gázquez, Angel Ulises Orozco-Valencia, 2017, The journal of physical chemistry. A.

Electronegativities and hardnesses of open shell atoms

J. Gázquez, E. Ortíz, 1984 .

A PW91-like exchange with a simple analytical form

A. Vela, J. Gázquez, S. Trickey, 2016 .

Extended Hueckel parameters from density functional theory

A. Vela, J. Gázquez, 1988 .

Electron gas model for inhomogeneous systems

J. Keller, J. Gázquez, E. Ortíz, 2009 .

Chemical reactivity in spin-polarized density functional theory

A. Vela, M. Galván, J. Gázquez, 1988 .

Conceptual Density Functional Theory in the Grand Canonical Ensemble

P. Ayers, A. Vela, J. Gázquez, 2021, Chemical Reactivity in Confined Systems.

Temperature Dependent Approach to Electronic Charge Transfer.

P. Ayers, A. Vela, J. Gázquez, 2020, The journal of physical chemistry. A.

The Electronegativities of Pauling and Mulliken in Density Functional Theory.

J. Gázquez, Marco Franco-Pérez, 2019, The journal of physical chemistry. A.

Electronic chemical response indexes at finite temperature in the canonical ensemble.

A. Vela, J. Gázquez, Marco Franco-Pérez, 2015, The Journal of chemical physics.

Local hardness equalization and the principle of maximum hardness.

P. Chattaraj, A. Vela, J. Gázquez, 2013, The Journal of chemical physics.

Universal dissociation energy relationships for diatomic molecules

R. Parr, J. Gázquez, 1979 .

Simple charge transfer model for one electron oxidation and reduction processes: Describing reactive sites in benzocarbazolediones and gallates

Á. Vázquez-Mayagoitia, J. Garza, I. González, 2010 .

Quantum chemical study of the inhibitive properties of 2-pyridyl-azoles.

N. Likhanova, A. Vela, J. Gázquez, 2006, The journal of physical chemistry. B.

The Hard and Soft Acids and Bases Principle: An Atoms in Molecules Viewpoint

F. Méndez, J. Gázquez, 1994 .

The Hard and Soft Acids and Bases Principle

J. Gázquez, 1997 .

Chemical Reactivity of Enolate Ions: The Local Hard and Soft Acids and Bases Principle Viewpoint

Francisco Méndez, F. Méndez, J. Gázquez, 1994 .

Chemical reactivity of hypervalent silicon compounds: The local hard and soft acids and bases principle viewpoint

F. Méndez, J. Gázquez, M. Romero, 2005 .

Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential

A. Vela, J. Gázquez, S. Trickey, 2016, Theoretical Chemistry Accounts.

Donation and back-donation analyzed through a charge transfer model based on density functional theory

A. Vela, J. Gázquez, Ulises Orozco-Valencia, 2017, Journal of Molecular Modeling.

Space partitioning in multiple scattering techniques. I. Hydrogen molecular ion and hydrogen molecule

M. Castro, J. Keller, A. Garritz, 1979 .

Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors.

Alberto Vela, Henry Chermette, A. Vela, 2014, Physical chemistry chemical physics : PCCP.

Long-range exchange limit and dispersion in pure silica zeolites

C. Zicovich-Wilson, A. Vela, J. Gázquez, 2018, Theoretical Chemistry Accounts.

Simple electrostatic models for vibrating unsymmetrical triatomic molecules and triatomic ions

R. Parr, J. Gázquez, N. K. Ray, 1978 .

Hardness and Softness in Density Functional Theory

J. Gázquez, 1993 .

Charge transfer complex between maleic anhydride and pyridine

J. Gázquez, J. Chamizo, G. Mendoza-Díaz, 1981 .

Relationship between energy and hardness differences

F. Méndez, J. Gázquez, Ana Martínez, 1993 .

A hardness and softness theory of bond energies and chemical reactivity

J. Gázquez, 1998 .

The Fukui function of an atom in a molecule: A criterion to characterize the reactive sites of chemical species

F. Méndez, J. Gázquez, 1994, Proceedings / Indian Academy of Sciences.

Chemical hardness and the discontinuity of the Kohn-Sham exchange-correlation potential.

J. Garza, A. Vela, J. Gázquez, 2007, The Journal of chemical physics.

Thermodynamic responses of electronic systems.

P. Ayers, A. Vela, J. Gázquez, 2017, The Journal of chemical physics.

New Fukui, dual and hyper-dual kernels as bond reactivity descriptors.

P. Ayers, A. Vela, J. Gázquez, 2017, Physical chemistry chemical physics : PCCP.

Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.

P. Ayers, A. Vela, J. Gázquez, 2017, Physical Chemistry, Chemical Physics - PCCP.

Revisiting the definition of local hardness and hardness kernel.

P. Ayers, J. Gázquez, Marco Franco-Pérez, 2017, Physical chemistry chemical physics : PCCP.

Local and linear chemical reactivity response functions at finite temperature in density functional theory.

P. Ayers, A. Vela, J. Gázquez, 2015, The Journal of chemical physics.

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures.

P. Ayers, A. Vela, J. Gázquez, 2015, The Journal of chemical physics.

Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance.

A. Vela, J. Gázquez, S. Trickey, 2018, Journal of chemical theory and computation.

Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential.

A. Vela, J. Gázquez, S. Trickey, 2015, The Journal of chemical physics.

Chemical Reactivity Concepts in Density Functional Theory

J. Gázquez, 2009 .

Improved constraint satisfaction in a simple generalized gradient approximation exchange functional.

Jorge M Del Campo, A. Vela, J. Gázquez, 2012, The Journal of chemical physics.

Self-consistent-field electron-gas local-spin-density model including correlation for atoms

J. Keller, J. Gázquez, 1979 .

A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives

J. Gázquez, R. Arroyo, J. Carmona‐Espíndola, 2022, International Journal of Quantum Chemistry.

Perturbation approach to constrained electron transfer in density functional theory

J. Gázquez, J. Carmona‐Espíndola, 2021, Theoretical Chemistry Accounts.

Intramolecular charge transfer model in fluorescence processes

J. Gázquez, R. Arroyo, B. Gómez, 2016, Theoretical Chemistry Accounts.

Local electrophilicity

P. Fuentealba, C. Cárdenas, J. Gázquez, 2018, Journal of Molecular Modeling.

A relationship between the static dipole polarizability, the global softness, and the fukui function

Alberto Vela, A. Vela, J. Gázquez, 1990 .

A new meta-GGA exchange functional based on an improved constraint-based GGA

Alberto Vela, Samuel B. Trickey, Jorge M. del Campo, 2012 .

Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties.

Jorge M Del Campo, A. Vela, J. Gázquez, 2012, The Journal of chemical physics.

Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case.

P. Ayers, Farnaz Heidar-Zadeh, A. Vela, 2017, Physical chemistry chemical physics : PCCP.

Generalized gradient approximations with local parameters

A. Vela, J. Gázquez, S. Trickey, 2020 .

Electron gas exchange for atoms

J. Keller, J. Gázquez, 1977 .

Conceptual density functional theory: status, prospects, issues

Shubin Liu, Alejandro Toro-Labbé, Paul Geerlings, 2020, Theoretical Chemistry Accounts.

An exchange energy functional based on the Dirac and the Fermi–Amaldi approximations

A. Cedillo, J. Gázquez, J. Robles, 1986 .

Perspectives on the Density Functional Theory of Chemical Reactivity

J. Gázquez, 2008 .

Two‐parameter statistical model for atoms

R. Parr, J. Gázquez, 1978 .

ACTIVATION ENERGIES AND SOFTNESS ADDITIVITY

J. Gázquez, 1997 .

Perturbed reactivity descriptors in the grand canonical ensemble

J. Gázquez, Marco Franco-Pérez, R. Miranda‐Quintana, 2023, Molecular Physics.

Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach

P. Ayers, A. Vela, J. Gázquez, 2020, Theoretical Chemistry Accounts.

Global and local charge transfer in electron donor-acceptor complexes

A. Vela, J. Gázquez, Ulises Orozco-Valencia, 2018, Journal of Molecular Modeling.

Role of Reaction Conditions in the Global and Local Two Parabolas Charge Transfer Model.

A. Vela, J. Gázquez, Ulises Orozco-Valencia, 2018, The journal of physical chemistry. A.

Average electronic energy is the central quantity in conceptual chemical reactivity theory

P. Ayers, J. Gázquez, Marco Franco-Pérez, 2016, Theoretical Chemistry Accounts.

Temperature effects in static and dynamic polarizabilities from distinct generalized gradient approximation exchange-correlation functionals

A. Vela, J. Gázquez, S. Trickey, 2016 .

Structural phase transitions in cesium halides

A. Cedillo, A. Vela, J. Gázquez, 1991 .

Negative Electron Affinities and Derivative Discontinuity Contribution From a Generalized Gradient Approximation Exchange Functional.

A. Vela, J. Gázquez, S. Trickey, 2020, The journal of physical chemistry. A.

The reduced density gradient in atoms

Rodrigo J. Alvarez-Mendez, A. Vela, J. Gázquez, 2012 .

Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids.

J. Gázquez, J. Alejandre, Edgar Núñez-Rojas, 2020, The Journal of chemical physics.

A new approach to second order corrections based on density functional theory

A. Vela, J. Gázquez, 1988 .

On the atomic kinetic energy functionals with full Weizsacker correction

Juvencio Robles, J. Gázquez, José L. Gázquez, 1982 .

Perturbed reactivity descriptors in the two parabolas model of fractional electron number

J. Gázquez, Marco Franco-Pérez, R. Miranda‐Quintana, 2023, Theoretical Chemistry Accounts.

Perturbed reactivity descriptors in the two parabolas model of fractional electron number

J. Gázquez, Marco Franco-Pérez, R. Miranda‐Quintana, 2023, Theoretical Chemistry Accounts.

Study of a smooth interpolation between Hirshfeld and iterative Hirshfeld population analyses

J. Gázquez, J. Carmona‐Espíndola, 2023, Computational and Theoretical Chemistry.

Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy.

P. Ayers, A. Vela, J. Gázquez, 2017, Journal of chemical theory and computation.

Electron gas models and density functional theory

J. Gázquez, 1983 .

Thomas–Fermi limit and leading corrections for atoms and ions

J. Gázquez, E. Ortíz, 1985 .

Atoms and Ions in the Limit of Large Nuclear Charge

A. Vela, M. Galván, J. Gázquez, 1987 .

Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties.

A. Vela, J. Gázquez, S. Trickey, 2012, The Journal of chemical physics.