Andres Cedillo web page
Dr. Andrés Cedillo
Full Profesor
National Researcher I
Member of the Mexican Academy of Sciences
Theoretical Physical Chemistry Group
Lab: AT-250
Tel: (52)-55-5804-6414
fax: (52)-55-5804-4666
cedillo at xanum dot uam dot mx
Personal information
Birth in Mexico City, 1963
Nacionality: Mexican
Studies
Ph. D. (Chemsitry) UAM _ Iztapalapa, 1994
Postdoctoral stay (Robert G Parr)
Department of Chemistry, University of North Carolina at Chapel Hill, 1994-1995
Papers
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)
Research interests
Density functional chemical reactivity theory
Exchange and correlation functionals
Quantum systems with analytical solution
Ground state quantum representations
Solvent and substituent effects in chemical reactivity
Density functional theory of open systems
Pressure-induced phase transitions in solids
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, web site
Kėstutis Aidas, Vilniaus Universitetas, Lithuania, web site
Alexandre Tkatchenko, Université du Luxembourg, Luxembourg, web site
Ángel Martín Pendás, Universidad de Oviedo, España,web site
Teaching material (in Spanish)
Libros
Actividades experimentales para el curso de Química
F Aparicio, R. Vargas y A Cedillo
CBI, UAM-I, México (2011)Curso de Química Cuántica
A Cedillo
UAM-I, Colección CBI, México (2023)
ISBN: 978-607-28-2870-4
Versión preliminar: Curso de Química Cuántica
A Cedillo
Copyright © 2004, UAM
No. de registro 03-2004-090809513300-01Manual de prácticas para el curso Química computacional
Andrés Cedillo
Copyright © 2004, UAM
No. de registro 03-2004-090709521900-01
Cursos de licenciatura
Química
Material para el laboratorio
Actividades experimentales para el curso de Química
F Aparicio, R. Vargas y A Cedillo
CBI, UAM-I, México (2011)Notas:
Transformaciones químicas
Notas:
Estructura de la materia
Notas del curso:
Cursos complementarios
Laboratorio de simulación
Fisicoquímica
Termodinámica
Introducción a la química cuántica
Ejercicios previos de práctica para el curso Fisicoquímica IV
Texto:
Curso de Química Cuántica
A Cedillo
UAM-I, Colección CBI, México (2023)
ISBN: 978-607-28-2870-4
Introducción a la termodinámica estadística
Química cuántica
Texto:
Curso de Química Cuántica
A Cedillo
UAM-I, Colección CBI, México (2023)
ISBN: 978-607-28-2870-4
Programación y métodos numéricos para la química
Manual de prácticas para el curso Química computacional
Andrés Cedillo
Copyright © 2004, UAM
No. de registro 03-2004-090709521900-01Tutoriales de programación de otros autores
Cursos de posgrado
Termodinámica química
Estructura atómica y molecular
Texto (en formato pdf):
Curso de Química Cuántica
A Cedillo
UAM-I, Colección CBI, México (2023)
ISBN: 978-607-28-2870-4
Cinética y dinámica química
Fisicoquímica general - Estructura atómica
Ejercicios previos de práctica para el curso Fisicoquímica general - Estructura atómica
Material para el taller del curso Fisicoquímica general - Estructura atómica
Material gráfico para el curso Fisicoquímica general-Estructura atómica
Texto (en formato pdf):
Curso de Química Cuántica
A Cedillo
UAM-I, Colección CBI, México (2023)
ISBN: 978-607-28-2870-4
Fisicoquímica general-Matemáticas
Termodinámica estadística
Teoría de funcionales de la densidad
Métodos matemáticos para fisicoquímica
Temas selectos de fisicoquímica teórica
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)