Dr. Andrés Cedillo
 Retired Profesor
National Researcher
Department of Chemistry,
 UAM-Iztapalapa
 Theoretical Physical Chemistry Group
 e-mail: cedillo@xanum.uam.mx
 Spanish version
Contents
Personal information Contents
Studies Contents
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).
Contents
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