Dr. Andrés Cedillo
Profesor Titular C de Tiempo Completo
Investigador Nacional Nivel II
Departamento de Química,
Área de Fisicoquímica Teórica
Lab: AT-250
Tel: (52)-55-5804-6414
fax: (52)-55-5804-4666
e-mail: cedillo@xanum.uam.mx
English version
Datos Personales Índice
Formación Académica Índice

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
En Theoretical and Computational Developments in Modern Density Functional Theory, ch 22
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
En 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
En 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
En Reviews in Modern Quantum Chemistry, pp. 936-965
World Scientific, Singapure (2002)

The local multiplicative potential of the self interaction corrected
F Aparicio, J Garza, A Cedillo, M Galván and R Vargas
En 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
En 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
En 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).
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