List of works - Alberto Vela

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

scientific article

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

scientific article published on 18 October 2019

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

scientific article published in May 2009

Behavior of the chemical potential of neutral atoms in the limit of large nuclear charge

scientific article published on 01 June 1986

Binding energies of atoms and ions: The Z-1 perturbation expansion and the Thomas-Fermi limit

scientific article published on 01 October 1988

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

scientific article published in June 2007

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

scientific article

Description of Electron Delocalization via the Analysis of Molecular Fields

article

Donor-acceptor heteroleptic open sandwiches.

scientific article published in February 2006

Electrodonating and electroaccepting powers

scientific article published on 17 February 2007

Electronic chemical response indexes at finite temperature in the canonical ensemble

scientific article published in July 2015

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

scientific article published on 13 December 2018

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

scientific article published on 01 February 2015

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

scientific article

Gradient-free exchange-correlation functional beyond the local-spin-density approximation

scientific article published on 01 November 1994

Half-numerical evaluation of pseudopotential integrals

scientific article published in July 2006

Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional

scientific article published in 2022

Improved constraint satisfaction in a simple generalized gradient approximation exchange functional

scientific article published on 01 April 2012

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

scientific article

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

scientific article published in December 2015

Local hardness equalization and the principle of maximum hardness

scientific article

Molecular fragments in density functional theory

scientific article published on 01 April 2006

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

scientific article published on 06 February 2020

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

scientific article published on 01 March 2012

Parallelization of the deMon2k code

scientific article

Planar Tetracoordinate Carbons in Cyclic Hydrocarbons

article

Planar tetracoordinate carbon in extended systems

scientific article published on 01 November 2004

Planar tetracoordinate carbons in cyclic semisaturated hydrocarbons

scientific article published on 22 July 2008

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

article published in 1993

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

scientific article published on 01 May 2006

Recent advances in planar tetracoordinate carbon chemistry

scientific article published on 01 January 2007

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

scientific article

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

scientific article published on 01 December 2014

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

scientific article published in October 2015

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

scientific article published on 15 July 2016

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

scientific article published on 16 January 2018

Spectroscopic and Theoretical Study of Cu(I) Binding to His111 in the Human Prion Protein Fragment 106-115.

scientific article

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

scientific article published on 24 January 2011

Stability of charged aluminum clusters

scientific article published on 01 June 1994

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

scientific article published on 15 January 2013

The implications of symmetry of the external potential on bond paths

scientific article published on 01 January 2008

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

Theoretical Analysis of the Smallest Carbon Cluster Containing a Planar Tetracoordinate Carbon

article

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.

scientific article

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

scientific article published in October 2007

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

scientific article published in June 2009

Weak intramolecular proton-hydride and proton-fluoride interactions: experimental (NMR, X-ray) and DFT studies of the bis(NBH(3)) and bis(NBF(3)) adducts of 1,3-dimethyl-1,3-diazolidine.

scientific article

XXXVII Congreso de Químicos Teóricos de Expresión Latina, Quitel 2011.

scientific article published in May 2013

List of works by Alberto Vela

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

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

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

Behavior of the chemical potential of neutral atoms in the limit of large nuclear charge

Binding energies of atoms and ions: The Z-1 perturbation expansion and the Thomas-Fermi limit

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

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

Description of Electron Delocalization via the Analysis of Molecular Fields

Donor-acceptor heteroleptic open sandwiches.

Electrodonating and electroaccepting powers

Electronic chemical response indexes at finite temperature in the canonical ensemble

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

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

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

Gradient-free exchange-correlation functional beyond the local-spin-density approximation

Half-numerical evaluation of pseudopotential integrals

Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional

Improved constraint satisfaction in a simple generalized gradient approximation exchange functional

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

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

Local hardness equalization and the principle of maximum hardness

Molecular fragments in density functional theory

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

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

Parallelization of the deMon2k code

Planar Tetracoordinate Carbons in Cyclic Hydrocarbons

Planar tetracoordinate carbon in extended systems

Planar tetracoordinate carbons in cyclic semisaturated hydrocarbons

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

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

Recent advances in planar tetracoordinate carbon chemistry

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

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

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

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

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

Spectroscopic and Theoretical Study of Cu(I) Binding to His111 in the Human Prion Protein Fragment 106-115.

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

Stability of charged aluminum clusters

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

The implications of symmetry of the external potential on bond paths

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

Theoretical Analysis of the Smallest Carbon Cluster Containing a Planar Tetracoordinate Carbon

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.

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

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

Weak intramolecular proton-hydride and proton-fluoride interactions: experimental (NMR, X-ray) and DFT studies of the bis(NBH(3)) and bis(NBF(3)) adducts of 1,3-dimethyl-1,3-diazolidine.

XXXVII Congreso de Químicos Teóricos de Expresión Latina, Quitel 2011.