A. Vela

发表

Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation

D. Salahub, Yue Zhang, A. Vela, 2007 .

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.

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.

Shell structure in free and confined atoms using the density functional theory

Rubicelia Vargas, J. Garza, A. Vela, 2000 .

Comparison of static polarizabilities of Cun, Nan, and Lin (n⩽9) clusters

P. Calaminici, A. Vela, A. Köster, 2000 .

Excitation energies from an auxiliary-function formulation of time-dependent density-functional response theory with charge conservation constraint

M. E. Casida, C. Jamorski, A. Ipatov, 2006 .

Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects

Rodrigo J. Alvarez-Mendez, A. Vela, Julián Cruz-Borbolla, 2016, Journal of Molecular Modeling.

ACHIEVING RELIABILITY OF CALCULATIONS FOR FLAT POTENTIAL SURFACES IN DENSITY FUNCTIONAL THEORY : THE CASE OF AL4 AND AL4+1

D. Salahub, A. Vela, Ana Martínez, 1997 .

First Principles Computational Biochemistry with deMon2k

D. Salahub, P. Calaminici, A. Vela, 2015 .

A PW91-like exchange with a simple analytical form

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

Molecular Quadrupole Moments for the Series of Fluoro- and Chlorobenzenes

J. Hernández‐Trujillo, A. Vela, 1996 .

Extended Hueckel parameters from density functional theory

A. Vela, J. Gázquez, 1988 .

The reactions of [(μ-H)M3(CO)9(CCSiMe3)] (M=Fe, Ru) with thiols: Cleavage of M-M and formation of M-S bonds in isomeric structures

A. Vela, M. Leyva, M. Rosales-Hoz, 2017 .

Strong enhancement of the lifetime of a resonance state by using a combination of two laser pulses

A. Vela, 2012 .

Density Functional Calculation of 1JC-H Coupling Constants in Cyclohexane and Diheterocyclohexanes. Repercussion of Stereoelectronic Effects on Coupling Constants

E. Juaristi, A. Vela, G. Cuevas, 1999 .

Rationalization of the anomalous 1H NMR chemical shifts in 1,3-diheterocyclohexanes

E. Juaristi, A. Vela, G. Cuevas, 1997 .

Structural and electronic analysis of the octarepeat region of prion protein with four Cu2+ by polarizable MD and QM/MM simulations.

G. Cisneros, A. Vela, L. Quintanar, 2021, Physical chemistry chemical physics : PCCP.

Planar tetracoordinate carbon in extended systems.

R. Hoffmann, M. Méndez-Rojas, A. Vela, 2004, Journal of the American Chemical Society.

(C5M2-n)(n-) (M = Li, Na, K, and n = 0, 1, 2). A new family of molecules containing planar tetracoordinate carbons.

M. Méndez-Rojas, A. Vela, G. Merino, 2003, Journal of the American Chemical Society.

Theoretical Study of the Thermal Dissociation Mechanism of AH4 (A ) Si, Ge, Sn, Pb)

A. Vela, G. Merino, S. Escalante, 2004 .

The electroformation of a Ru + Ag surface alloy

I. González, Y. Meas, A. Vela, 1989 .

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.

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.

Role of N-terminal methionine residues in the redox activity of copper bound to alpha-synuclein

F. González, A. Vela, C. Fernández, 2016, JBIC Journal of Biological Inorganic Chemistry.

An Anionic Ring Locked into an Anionic Axle. A Metastable Rotaxane with Chemically Activated Electrostatic Stoppers.

A. Vela, J. Tiburcio, Ruy Cervantes, 2019, Chemistry.

deMon2k

Jorge M Del Campo, D. Salahub, P. Calaminici, 2012 .

Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.

A. Vela, R. Poteau, J. Daudey, 2005, The Journal of chemical physics.

Chemically controlled self-assembly of [2]pseudorotaxanes based on 1,2-bis(benzimidazolium)ethane cations and 24-crown-8 macrocycles.

F. González, A. Vela, J. Mares, 2007, Organic & biomolecular chemistry.

The square-planar structure of bis[N-(i-propyl)-3-oxy-2-naphthaldiminato]copper(II)

Rodrigo J. Alvarez-Mendez, A. Vela, R. Salcedo, 2014 .

Reactivity of [H2Os3(CO)10] with six-membered heterocycles containing sulfur and/or nitrogen atoms. Cleavage of C–S, C–N and C–H bonds to yield linked clusters with S–C, and S–C–N bridging fragments

Rodrigo J. Alvarez-Mendez, A. Vela, M. Leyva, 2014 .

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

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

Applied density functional theory and the deMon codes 1964–2004

Dennis R. Salahub, Annick Goursot, Andreas M. Köster, 2005 .

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

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

Electronic structure of dichloro-bridged ruthenium(II) dimers

A. Vela, A. Garritz, 2009 .

Chapter 12 Theoretical design of electronically stabilized molecules containing planar tetracoordinate carbons

M. Méndez-Rojas, A. Vela, G. Merino, 2007 .

Synthesis, crystal structure, and EHMO calculations for the nickel(II) complexes of imines derived from salicylaldehyde, 2-hydroxy-1-naphthaldehyde, and 3-hydroxy-2-naphthaldehyde

A. Vela, R. Salcedo, J. M. Fernández-g, 1987 .

Insights into the oxygen-based ligand of the low pH component of the Cu(2+)-amyloid-β complex.

A. Vela, A. Goursot, C. Gómez-Castro, 2014, The journal of physical chemistry. B.

Structural models for Cu(II) bound to the fragment 92-96 of the human prion protein.

Lina Rivillas-Acevedo, A. Vela, L. Quintanar, 2013, The journal of physical chemistry. B.

Recent advances in planar tetracoordinate carbon chemistry

Thomas Heine, Alberto Vela, Gabriel Merino, 2007, J. Comput. Chem..

Density Functional Description of Metal-Metal and Metal-Ligand Bonds

D. Salahub, C. Jamorski, N. Russo, 1994 .

The reaction of [Fe3(CO)12] with HCCSiR3 (R = Me, Ph) and reactivity of [HFe3(CO)9(CCSiMe3)] with amines. Theoretical studies on NMR 1H and 13C chemical shifts and some advances in the theoretical determinations of pKa in cluster compounds

A. Vela, M. Leyva, M. Rosales-Hoz, 2014 .

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.

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.

Half‐numerical evaluation of pseudopotential integrals

Andreas M. Köster, Alberto Vela, Roberto Flores-Moreno, 2006, J. Comput. Chem..

Long-range exchange limit and dispersion in pure silica zeolites

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

Effective atomic charge distribution in molecules from multiple scattering calculations

A. Vela, A. Garritz, 1980 .

Radical grafting of carbon surfaces by oxidation of 5-nitroindole derived anions

F. González, A. Vela, Blanca R. Díaz-Sánchez, 2012 .

Copper coordination to the prion protein: Insights from theoretical studies

Lina Rivillas-Acevedo, A. Vela, C. Gómez-Castro, 2013 .

Troubleshooting time-dependent density-functional theory for photochemical applications: oxirane.

M. E. Casida, C. Filippi, A. Ipatov, 2007, The Journal of chemical physics.

Charge-Transfer Complexes: Stringent Tests for Widely Used Density Functionals

Alberto Vela, Eliseo Ruiz, E. Ruiz, 1996 .

Quadrupole interactions in pure non-dipolar fluorinated or methylated benzenes and their binary mixtures

J. Hernández‐Trujillo, M. Costas, A. Vela, 1993 .

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.

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.

Do cooperative proton-hydride interactions explain the gas-solid structural difference of BH3NH3?

V. Bakhmutov, A. Vela, G. Merino, 2002 .

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.

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.

Defining the Domain of Density Functionals: Charge-Transfer Complexes

Dennis R. Salahub, Alberto Vela, Eliseo Ruiz, 1995 .

Spectroscopic and Theoretical Study of CuI Binding to His111 in the Human Prion Protein Fragment 106–115

K. Hodgson, Lina Rivillas-Acevedo, B. Hedman, 2016, Inorganic chemistry.

Stereoelectronic Interpretation for the Anomalous 1H NMR Chemical Shifts and One-Bond C-H Coupling Constants (Perlin Effects) in 1,3-Dioxanes, 1,3-Oxathianes, and 1,3-Dithianes. Spectroscopic and Theoretical Observations

E. Juaristi, A. Vela, G. Cuevas, 1994 .

Positivity constraints and information-theoretical kinetic energy functionals

A. Vela, S. Trickey, V. Karasiev, 2011 .

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

Spectroscopic properties of open shell diatomic molecules using Piris natural orbital functionals.

A. Vela, M. Piris, R. Quintero-Monsebaiz, 2021, Physical chemistry chemical physics : PCCP.

Planar tetracoordinate carbons in cyclic hydrocarbons.

G. Seifert, T. Heine, M. Méndez-Rojas, 2005, Organic letters.

Natural orbital functional for spin-polarized periodic systems

A. Vela, I. Mitxelena, M. Piris, 2019, Journal of physics. Condensed matter : an Institute of Physics journal.

Parallelization of the deMon2k code

Florian Janetzko, Patrizia Calaminici, Gerald Geudtner, 2006, J. Comput. Chem..

Density Functional Theory: Improving the Functionals, Extending the Applications

D. Salahub, E. Proynov, E. Ruiz, 1996 .

Determining and extending the domain of exchange and correlation functionals

D. Salahub, E. Proynov, E. Ruiz, 1995 .

Static dipole and quadrupole polarizability of confined hydrogen atom with Z=N/3 (N=1–5)*

P. Schmidt, J. Garza, A. Vela, 2002 .

Numerical self-consistent-field method to solve the Kohn-Sham equations in confined many-electron atoms

J. Garza, A. Vela, R. Vargas, 1998 .

Atomic ionization radii using Janak's theorem

J. Garza, A. Vela, K. Sen, 2000 .

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 .

The implications of symmetry of the external potential on bond paths.

Alberto Vela, Gabriel Merino, Andreas Krapp, 2008, Chemistry.

Description of electron delocalization via the analysis of molecular fields.

Thomas Heine, Alberto Vela, Gabriel Merino, 2005, Chemical reviews.

Control of the fragment state distributions produced upon decay of an isolated resonance state

A. Vela, 2016 .

Conceptual density functional theory: status, prospects, issues

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

Planar tetracoordinate carbons in cyclic semisaturated hydrocarbons.

A. Vela, Rafael Islas, G. Merino, 2008, The Journal of organic chemistry.

Theoretical analysis of the smallest carbon cluster containing a planar tetracoordinate carbon.

C. Corminboeuf, T. Heine, M. Méndez-Rojas, 2004, Journal of the American Chemical Society.

Spectroscopic and electronic structure studies of copper(II) binding to His111 in the human prion protein fragment 106-115: evaluating the role of protons and methionine residues.

Lina Rivillas-Acevedo, J. García, A. Vela, 2011, Inorganic chemistry.

Aluminum clusters. A comparison between all electron and model core potential calculations

Patrizia Calaminici, Dennis R. Salahub, Nino Russo, 1994 .

An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces

Paul W. Ayers, Juan I. Rodríguez, Andreas M. Köster, 2009, J. Comput. Chem..

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.

The Electrodonating and Electroaccepting Powers in Atoms

A. Vela, Angel Ulises Orozco-Valencia, 2017 .

Nonlocal correlation functional involving the Laplacian of the density

Dennis R. Salahub, Alberto Vela, D. Salahub, 1994 .

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 .

SINGLET-TRIPLET GAPS AND SPIN POTENTIALS

Alberto Vela, Rubicelia Vargas, A. Vela, 1998 .

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

A. Vela, J. Gázquez, 1988 .

Energy eigenvalues for free and confined triple-well potentials

J. Garza, G. Campoy, N. Aquino, 2011 .

Study of the D⇄Sb (D = O, S) Transannular Interaction in Sb‐Monohalogenated Dibenzostibocines − An Experimental and Theoretical Study

A. Vela, J. Alvarado-Rodríguez, Simplicio González-Montiel, 2003 .

Theoretical approach to the conformational analyses of dithiazinane, thiadiazinane and triazinane, their N-borane adducts and N-H cations

A. Vela, R. Contreras, A. Flores‐Parra, 2016 .

Relationship between the electronic chemical potential and proton transfer barriers

O. Tapia, R. Contreras, P. Pérez, 1997 .

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.

Imaging the predissociation dynamics of the methyl radical from the 3pz Rydberg state

R. Nalda, L. Bañares, A. Vela, 2015 .

Atoms and Ions in the Limit of Large Nuclear Charge

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

Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional.

A. Vela, S. Trickey, V. Medel, 2009, The Journal of chemical physics.

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.

Nonlocal correlation functional involving the Laplacian of the density (Chem. Phys. Letters 230 (1994) 419)

D. Salahub, E. Proynov, A. Vela, 1995 .