Andres Cedillo web page

Papers

The use of constrained methods to analyze the molecular reactivity and 

to define a new type of pseudo atoms

A Cedillo and JR Martínez-Aguilar

J. Mol. Model. 30, 269 (9pp) (2024)

Chemical reactivity insights from the use of constrained methods

A Cedillo

In Chemical Reactivity. Theories and principles, ch 13, pp 409-420

Elsevier, Amsterdam (2023)

Prediction of the tautomer stability and acidity of phenacylpyridines

in aqueous solution

A Cedillo, S Kvedaravičiūtė, and K Aidas

Theor. Chem. Acc. 139, 52 (11pp) (2020)

The role of the density response kernel in the protonation process

A Cedillo

J. Phys. Chem. A 124, 858-863 (2020)

Reactivity of carbon molecular clusters from a Hückel type model

A Cedillo and C Cárdenas

J. Phys. Chem. A 123, 8696-8701 (2019)

Comment to "Power law distribution concerning absolute free energies of linear sulfur chains, polythiazyls, polyisoprenes, linear trans-polyenes, and polyynes"

A Cedillo

J. Phys. Chem. A 123, 7540-7541 (2019)

The density response kernel, the Fukui function, and other response functions

from the Kohn-Sham orbitals

A Cedillo

Theor. Chem. Acc. 138, 79 (7 pp) (2019)

Chemical reactivity of the frustrated Lewis pairs in borophosphines:

a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function

M Méndez and A Cedillo

J. Mol. Model. 24, 238 (19pp) (2018)

Effect of pressure on cesium iodide band gap

A Cedillo and P Cortona

Acta Phys. Chim. Sin. 34, 208-212 (2018)

Comment on "Localization-delocalization phenomena in a cyclic box"

A Cedillo

J. Math. Chem. 55, 1889-1892 (2017)

Prediction of the solid-solid pressure-induced phase transition in cubic ionic crystals with empirical potentials

A Cedillo

Theor. Chem. Acc. 135, 194 (9 pp) (2016)

Stability of the different AlOOH phases under pressure

A Cedillo, M Torrent, and P Cortona

J. Phys. Condens. Matter 28, 185401 (12 pp) (2016)

Bond Fukui indices: comparison of frozen molecular orbital and

finite differences through Mulliken populations

P Bultinck, S Van Damme, and A Cedillo

J. Comput. Chem. 34, 2421-2429 (2013)

Gas phase Lewis acidity and basicity scales based on the

formation of donor-acceptor complexes

M Méndez and A Cedillo

Computational and Theoretical Chemistry 1011, 44-56 (2013)

Br2 dissociation in water clusters. The catalytic role of water

JJ Santoyo-Flores, A Cedillo, and MI Bernal-Uruchurtu

Theor. Chem. Acc. 132, 1313 (7 pp) (2013)

Soft-soft interactions in the protein-protein recognition process:

The K+ channel-charybdotoxin case

F Aparicio, N González-Rivas, J Ireta, A Rojo, LI Escobar, A Cedillo, and M Galván

Int. J. Quantum Chem. 112, 3618-3623 (2012)

Solvent effects on the energetic parameters and chemical reactivity

in the keto-enol tautomeric equilibrium of substituted carbonyl compounds

N González-Rivas and A Cedillo

Computational and Theoretical Chemistry 994, 47-53 (2012)

A local extension of the electrophilicty index concept

A Cedillo and R Contreras

J. Mex. Chem. Soc. 56, 257-260 (2012)

Stability and bonding in the borane-H2 complexes

M Méndez and A Cedillo

Int. J. Quantum Chem. 112, 3564-3569 (2012)

Self-consistent methods constrained to a fixed number of particles

in a given fragment and its relation to the electronegativity equalization method

A Cedillo, D Van Neck, and P Bultinck

Theor. Chem. Acc. 131, 1227 (7 pp) (2012)

The role of metastable anions in the computation of the acceptor Fukui function

N González-Rivas, M Méndez, and A Cedillo

In Theoretical and Computational Developments in Modern Density Functional Theory, ch 22, pp 549-560

Nova Publishers, New York (2012)

Reactivity indicators for degenerate states in density functional theoretic chemical reactivity theory

C Cárdenas, PW Ayers, and A Cedillo

J. Chem. Phys. 134, 174103 (2011)

On the principle of spin potential equalization

D Guerra, R Contreras, A Cedillo, A Aizman, and P Fuentealba

J. Phys. Chem. A 113, 1390-1396 (2009)

The shape function

PW Ayers and A Cedillo

In Chemical Reactivity Theory: A Density Functional View, pp 269-280

CRC Press, Boca Raton (2009)

Theoretical estimation of the electron affinity of enolate radicals

N González-Rivas and A Cedillo

Int. J. Quantum Chem. 109, 1031-1035 (2009)

Nucleophilicity index from perturbed electrostatic potentials

A Cedillo, R Contreras, M Galván, A Aizman, J Andrés, and VS Safont

J. Phys. Chem. A 111, 2442-2447 (2007)

Electrodonating and electroaccepting powers

JL Gázquez, A Cedillo, and A Vela

J. Phys. Chem. A 111, 1966-1970 (2007)

Density functional theory models of reactivity based on an energetic criterion

A Cedillo

In Theoretical Aspects of Chemical Reactivity, pp 27-35

Elsevier, Amsterdam (2006)

Molecular fragments in density functional theory

JL Gázquez, A Cedillo, B Gómez, and A Vela

J. Phys. Chem. A 110, 4535-4537 (2006)

Comparison between the frozen core and finite differences approximations

for the generalized spin-dependent global and local reactivity descriptors

in small molecules

J Garza, R Vargas, A Cedillo, M Galván, and PK Chattaraj

Theor. Chem. Acc. 115, 257-265 (2006)

Koopmans-like approximation in the Kohn-Sham method and the impact of the

frozen core approximation on the computation of the reactivity parameters

of the density functional theory

R Vargas, J Garza, and A Cedillo

J. Phys. Chem. A 109, 8880-8892 (2005)

Performance of density functional theory methods to describe intramolecular

hydrogen shifts

N González-Rivas and A Cedillo

J. Chem. Sci. 117, 555-560 (2005)

Charge transfer and adsorption energies in the iodine-Pt(111) interaction

A Tkatchenko, N Batina, A Cedillo, and M Galván

Surf. Sci. 581, 58-65 (2005)

Global and local reactivity and activation patterns of HOOX

(X=H, NO2, CO2-, SO3-) peroxides with solvent effects

F Aparicio, R Contreras, M Galván, and A Cedillo

J. Phys. Chem. A 107, 10098-10104 (2003)

Wave function instabilities in the cis-trans isometization and

singlet-triplet energy gaps in a push-pull compound

MH Matus, R Contreras, A Cedillo, and M Galván

J. Chem. Phys. 119, 4112-4116 (2003)

On the existence of electronic states confined by charged groups in proteins

F Aparicio, J Ireta, A Rojo, L Escobar, A Cedillo, and M Galván

J. Phys. Chem. B 107, 1692-1697 (2003)

Markovnikov regioselectivity rule in the light of site activation models

A Aizman, R Contreras, M Galván, A Cedillo, E Chamorro, and JC Santos

J. Phys. Chem. A 106, 7844-7849 (2002)

Reactivity criteria in spin-polarized density functional theory

R Vargas, A Cedillo, J Garza, and M Galván

In Reviews in Modern Quantum Chemistry, pp. 936-965

World Scientific, Singapure (2002)

The local multiplicative potential of the self interaction corrected

approximation

F Aparicio, J Garza, A Cedillo, M Galván, and R Vargas

In Reviews in Modern Quantum Chemistry, pp. 755-786

World Scientific, Singapure (2002)

Quantum mechanical tunneling though barriers

A Cedillo

J. Chem. Educ. 77, 528-531 (2000)

An atoms in molecules partitioning of a molecular density

A Cedillo, PK Chattaraj, and RG Parr

Int. J. Quantum Chem. 77, 403-407 (2000)

Variations of the hardness and the Kohn-Sham Fukui function

under an external perturbation

P Fuentealba and A Cedillo

J. Chem. Phys. 110, 9807-9811 (1999)

Huckel-like semiempirical implementation of a variational method

for determining electronic band gaps

A Cedillo and RG Parr

J. Chem. Phys. 105, 9557-9560 (1996)

Chemical softness in model electronic systems:

Dependence on temperature and chemical potential

PK Chattaraj, A Cedillo, and RG Parr

Chem. Phys. 204, 429-438 (1996)

Fukui function from a gradient expansion formula, and estimation

of hardness and covalent radius for an atom

PK Chattaraj, A Cedillo, and RG Parr

J. Chem. Phys. 103, 10621-10626 (1995)

Reactivity indices and fluctuation formulas in density functional theory:

Isomorphic ensembles and a new measure of local hardness

BG Baekelandt, A Cedillo, and RG Parr

J. Chem. Phys. 103, 8548-8556 (1995)

Variational method for determining the Fukui function and

chemical hardness of an electronic system

PK Chattaraj, A Cedillo, and RG Parr

J. Chem. Phys. 103, 7645-7646 (1995)

Appraisal of chemical bond making, bond breaking, and electron transfer

in solution in the light of the principle of maximum hardness

PK Chattaraj, A Cedillo, RG Parr, and EM Arnett

J. Org. Chem. 60, 4707-4714 (1995)

A new representation for ground states and its Legendre transforms

A Cedillo

Int. J. Quantum Chem. Symp. 28, 231-240 (1994)

A perturbative approach to the Thomas-Fermi equation in terms of the density

A Cedillo

J. Math. Phys. 34, 2713-2717 (1993)

Structural phase transitions in cesium halides

A Cedillo, A Vela, and JL Gázquez

In Density Functional Methods in Chemistry, pp. 293-306

Springer, New York (1991)

Static response functions in density functional theory

JL Gázquez, A Cedillo, and A Vela

In Condensed Matter Theories, vol. IV, pp. 163-167

Plenum, New York(1989)

A new non-local exchange energy functional from kinetic energy

density Pade approximant model

A Cedillo, J Robles, and JL Gázquez

Phys. Rev. A 38 [4] 1697-1701 (1988)

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

A Cedillo, E Ortiz, JL Gázquez, and J Robles

J. Chem. Phys.. 85 [12] 7188-7192 (1986)

Interatomic interactions in density functional theory

A Vela, A Cedillo, and JL Gázquez

Int. J. Quantum Chem. 29 [4] 937-948 (1986)

Collaborators

• Robert Parr†, University of North Carolina, USA, in Memoriam

• Pratim Chattaraj, Indian Institute of Technology, India, web site

• Patricio Fuentealba, Universidad de Chile, Chile,web site

• Renato Contreras, Universidad de Chile, Chile, web site

• Alejandro Toro, Pontificia Universidad Católica, Chile, web site

• Paul Ayers, McMaster University, Canada;, web site

• Patrick Senet, Université de Bourgogne, France, web site

• Patrick Bultinck, Universiteit Gent, Belgium, web site

• Carlos Cárdenas, Universidad de Chile, Chile, web site

• Pietro Cortona, École Centrale Paris, France, retired

• Kėstutis Aidas, Vilniaus Universitetas, Lithuania, web site

• Alexandre Tkatchenko, Université du Luxembourg, Luxembourg, web site

• Ángel Martín Pendás, Universidad de Oviedo, España,web site

Hobbies

• Puzzles, including coronavirus

• Calligraphy and writing instruments

• Photography, cities and nature

  • Graphic material for the book J O Vitkutė, Meksika, mano meile, Publisher: Naratyvas, Vilnius, Lithuania

• Book presentations:

  • • National Library of Lithuania, Vilnius, LT, September 6, 2018

    • Centro Cultural Casa del Tiempo, CDMX, MX, November 9, 2018

    • Birstonas Public Library, Birstonas, LT, January 6, 2019

    • Klaipeda Public Library, Klaipeda, LT, January 7, 2019

    • Lithuanian Alliance of America, New York City, US, January 12, 2019

    • Vilnius Book Fair 2019, Vilnius, LT, February 24, 2019

    • Restaurant Agave, Kaunas, LT, February 26, 2019

    • Palanga Public Library, Palanga, LT, August 20, 2019

    • Kaunas Region Public Library, Kaunas, LT, October 14, 2019

  • Graphic material for the book J O Vitkutė, Kelioniu nuojauta, Publisher: Let's booky, Kaunas, Lithuania (2020)