Av. Instituto Politécnico Nacional 2508, Col. San Pedro Zacatenco, 

 

Delegación Gustavo A. Madero, México D.F. Código Postal 07360
Apartado Postal: 14-740, 07000 México, D.F. Ver ubicación
Tel: +52 (55) 5747 3800


Dr. Patrizia Calaminici

 


Welcome to Prof. Dr. Patrizia Calaminici Webpage

 Position: Full Professor (Sep.1999-present), Faculty of Chemistry

 Location: CINVESTAV, Chemistry Department, Mexico City


Tels.:
+52-55-5747-3911 (Office)
 
+52-55-5747-3800 Exts. 4411, 4465 (Lab.)
+52-55-5747-3800 Ext. 4408 (Secretary)

E-mails: pcalamin@cinvestav.mxcalaminicipatrizia@gmail.com

 Academic Education:

  • Bachelor Degree (Physics): University of Calabria (Italy), 1992
  • Ph.D. (Inorganic Chemistry): University of Calabria (Italy), 1996
  • Postdoc: University of Hannover (Germany), Jan.1997-Sep. 1999 

Research:

We are interested in applications and developments within the framework of density functional theory and we are currently focusing on the following research topics:

  • Temperature dependent properties of finite systems (Polarizabily, Heat Capacity)
  • Ab-initio Born-Oppenheimer molecular dynamic (BOMD) simulations
  • Theoretical design of nanocatalysts
  • Metals and transition metal clusters
  • Endohedral and large fullerenes
  • Biological systems 

 

                                                                           Last modify: July 26th 2018

 


Dr. Calaminici Representative Publications


  • J. Pedroza-Montero, F. Delesma, J. Morales, P. Calaminici, A.M. Köster, Variational Fitting of the Fock Exchange Potential with Modified Cholesky Decomposition, J. Chem. Phys., 153 134112 (2020)
  • H. Cruz-Martínez, O. Solorza-Feria, P. Calaminici, D.I. Medina, On the structural, energetic, and magnetic properties of M@Pd (M = Co, Ni, and Cu) core–shell nanoclusters and their comparison with pure Pd nanoclusters, J. Magn. Magn. Mat. 508 166844 (2020)
  • J.N. Pedroza-Montero, J.L. Morales, G. Geudtner, A. Alvarez-Ibarra, P. Calaminici, A.M. Köster, Variational Density Fitting with a Krylov Subspace Method, J. Chem. Theory and Comput. 16 2965 (2020)
  • H. Cruz-Martínez, M.M. Tellez-Cruz, O. Solorza-Feria, P. Calaminici, D.I. Medina, Catalytic activity trends from pure Pd nanoclusters to M@PdPt (M=Co, Ni, and Cu) core-shell nanoclusters for the oxygen reduction reaction: a first-principles analysis, Int. J. of Hydrogen Energy, 45 1-9 (2020); DOI: 10.1016/j.ijhydene.2019.08.245
  • L. López-Sosa, H. Cruz-Martínez, O. Solorza-Feria, P. Calaminici, Nickel and copper doped palladium clusters from a first-principle investigation, Int. J. Quantum Chem., 119 1-13 (2019); DOI: 10.1002/qua.26013
  • S. Pérez-Figueroa, P. Calaminici, A.M. Köster, A Hybrid ADFT study of the C104 and C106 IPR Isomers, J. Phys. Chem. A, 123 4565 (2019); DOI: 10.1021/acs.jpca.9b00665
  • R.I. Delgado-Venegas, P. Calaminici, A.M. Köster, Mixed second and third energy derivatives from auxiliary density perturbation theory, Mol. Phys. 117 1367 (2019)
  • H. Cruz-Martínez, M.M. Tellez-Cruz, H. Rojas-Chávez, C.A. Ramírez-Herrera, P. Calaminici, O. Solorza-Feria, NiPdPt trimetallic nanoparticles as efficient electrocatalyst towards the oxygen reduction reaction, Int. J. of Hydrogen Energy, 44 12463 (2019)
  • A. de la Lande, A. Alvarez-Ibarra, K. Hasnaoui, F. Cailliez, X. Wu, T. Mineva, J. Cuny, P. Calaminici, L. López-Sosa, G. Geudtner, I. Navizet, C. Garcia Iriepa, D.R. Salahub, A.M. Köster, Molecular Simulations with in-deMon2k QM/MM, a Tutorial Review, Molecules 24 1653 (2019); http://doi.org/10.3390/molecules24091653
  • F.A. Delesma, G. Geudtner, D. Mejia-Rodríguez, P. Calaminici, A.M. Köster, Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange, J. Chem. Theory and Comput., 14 5608 (2018); DOI: 10.1021/acs.jctc.8b00436
  • J.R. Gómez-Pérez, F.A. Delesma, P. Calaminici, A.M. Köster, Accuracy of Auxiliary density Functional Theory hybrid Calculations for Activation and reaction Enthalpies of Pericyclic Reactions, J. Mol. Model. 24 233 (2018); DOI: 10.1007/s00894-018-3759-8
  • E. Flores-Rojas, H. Cruz-Martínez, H. Rojas-Chávez, M.M. Tellez-Cruz, J.L. Reyes-Rodríguez, J.G. Cabañas-Moreno, P. Calaminici, O. Solorza-Feria, A combined DFT and experimental investigation of Pt-wrapped CoNi nanoparticles for the oxygen reduction reaction, Electrocatalysis, 9 662 (2018); DOI: 10.1007/s12678-018-0474-2
  • J.M. Vásquez-Pérez, A.M. Köster, P. Calaminici, The melting limit in sodium clusters, Theor. Chem. Acc. 137 45 (2018); DOI:10.1007/s00214-018-2210-7
  • F. Delesma, M. Van den Bossche, H. Grönbeck, P. Calaminici, A.M. Köster, L.G.M. Pettersson, A Chemical View on X-ray Photoelectron Spectroscopy: The ESCA molecule and surface-to-bulk XPS shifts, Chem. Phys. Chem. 19 169-174 (2018); DOI: 10.1002/cphc.201701135
  • C. Dezi, C.N. Ortíz Balderas, P. Calaminici, A theoretical study of monomeric polyglutamine chains from molecular dynamics simulations with explicit water, Theor. Chem. Acc. 137 7 (2017); DOI:10.1007/s00214-017-2172-1
  • H. Cruz-Martínez, L. López-Sosa, O. Solorza-Feria, P. Calaminici, First-principles investigation of adsorption and dissociation of molecular oxygen on pure Pd, Ni-doped Pd and NiPd alloy clusters, Int. J. of Hydrogen Energy, 42 30310 (2017); DOI: 10.1016/j.ijhydene.2017.08.041
  • W.H. Blades, A.C. Reber, S.N. Khanna, L. López-Sosa, P. Calaminici, A.M. Köster, Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCux+, VAgx+ and VAux+ Clusters (x=3-14), J. Phys. Chem. A 121 2990 (2017); DOI: 10.1021/acs.jpca.7b01030
  • A. Cervantes-Flores, H. Cruz-Martínez, O. Solorza-Feria, P. Calaminici, A first-principles study of NinPdn (n=1-5) clusters, J. Mol. Model. 161 1-8 (2017); DOI: 10.1007/s00894-017-332-7
  • P. Calaminici, K. Jug, A.M. Köster, Quantum Mechanics and Molecular Orbital Theory, From Basic Principles to Quantum Chemistry, in "Encyclopedia of Physical Organic Chemistry", Chapter 6, Volume 1, p. 277-314, edited by Z. Wang, Wiley, ISBN 978-1-118-47045-9 (2017)
  • R. Delgado-Venegas, D. Mejia-Rodríguez, R. Flores-Moreno, P. Calaminici, A.M. Köster, Analytic Second Derivatives from Auxiliary Density Perturbation Theory, J. Chem. Phys. 145 224103 (2016); DOI 10.1063/1.497129
  • H. Cruz-Martínez, E. Flores-Rojas, M.M. Tellez-Cruz, J.F. Pérez-Robles, M.A. Leyva-Ramírez, P. Calaminici, O. Solorza-Feria, Electrocatalysis Oxygen Reduction on CoNi-decorated-Pt Nanoparticles: A Theoretical and Experimental Study, Int. J. of Hydrogen Energy, 41 23301 (2016)
  • D. Cruz-Olvera, G. Geudtner, P. Calaminici, Molecular graphs of Mo2nCn (n=1-10) clusters, Theor. Chem. Acc. 135 247 (2016); DOI; 10.1007/s00214-016-2003-9
  • J.N. Pedroza-Montero, F.A. Delesma, R.I. Delgado-Venegas, P. Calaminici, A.M. Köster, Static and Dynamic Polarizabilities of Oligothiophenes, Theor. Chem. Acc. 135 230 (2016); DOI 10.1007/s00214-016-1984-8
  • D. Cruz-Olvera, P. Calaminici, Investigation of structures and energy properties of molybdenum carbide clusters: Insight from theory, Comput. Theor. Chem. 1078 55 (2016)
  • H. Cruz-Martínez, J.M. Vásquez-Pérez, O. Solorza-Feria, P. Calaminici, On the Ground State Structures and Energy Properties of ConPdn (n=1-10) Clusters, in "Advances in Quantum Chemistry: Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris", Chapter Seven, Volume 72, p. 177-199, Edited by J.R. Sabin and R. Cabrera-Trujillo, Elsevier, (2016)
  • G. Geudtner, P. Calaminici, A.M. Köster, First principle investigation of (Bi2O3)n clusters with n=6-9, Zeitschrift fur Physikalische Chemie, 230 (5-7), 991 (2016); DOI: 10.1515/zpch-2015-0707
  • H. Cruz-Martínez, C.N. Ortíz-Balderas, O. Solorza-Feria, P. Calaminici, Assessment of BOMD Simulations for the Ground State Structure Determination of Transition Metal Clusters in the Nanometer Scale, Mol. Phys. 114 1019 (2016); DOI: 10.1080/00268976.2015.1125025
  • P. Calaminici, A. Alvarez-Ibarra, D. Cruz-Olvera, V.D. Domínguez-Soria, R. Flores-Moreno, G.U. Gamboa-Martínez, G. Geudtner, A. Goursot, D. Mejía-Rodríguez, D.R. Salahub, B. Zuniga-Gutierrez, A.M. Köster, Auxiliary Density Functional Theory: From Molecules to Nanostructures, in "Handbook of Computational Chemistry", J. Leszczynski et al. (eds.), p. 1-67, Springer Science+Business Media Dordrecht (2015); DOI: 10.1007/978-94-007-6169-8_16-2
  • J.M. Vásquez-Pérez, G.U. Gamboa, D. Mejía-Rodríguez, A. Alvarez-Ibarra, G. Geudtner, P. Calaminici, A.M. Köster, Influence of Spin Multiplicity on the Melting of Na55+, J. Phys. Chem. Lett. 6 4646 (2015); DOI: 10.1021/acs.jpclett.5b01983
  • B. Zuniga-Gutierrez, M. Camacho Gonzalez, P. Simon Bastida, A. Bendana Castillo, P. Calaminici, A.M. Köster, Efficient Calculation of Spin-Rotation Constants from Auxiliary Density Functional Theory, J. Chem. Phys. 143 104103 (2015); DOI:10.1063/1.4929999
  • A.S. Karne, N. Vaval, S. Pal, J.M. Vásquez-Pérez, A.M. Köster, P. Calaminici, Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities, Chem. Phys. Lett., 635 168 (2015); DOI: 10.1016/j.cplett2015.06.046
  • D.R. Salahub, S. Noskov, B. Lev, R. Zhang, V. Ngo, A. Goursot, P. Calaminici, A.M. Köster, A. Alvarez-Ibarra, D. Mejia-Rodriguez, J. Rezac, F. Cailiez, A. de la Lande, QM/MM Calculations with deMon2k, Molecules, 20 4780 (2015); DOI: 10.3390/molecules20034780
  • A. Alvarez-Ibarra, P. Calaminici, A. Goursot, C.Z. Gómez-Castro, R. Grande-Aztazti, T. Mineva, D.R. Salahub, J.M. Vásquez-Pérez, A. Vela, B. Zuniga-Gutierrez, A.M. Köster, First Principles Computational Biochemistry in deMon2k, in "Frontiers in Computational Chemistry", Chapter 7, Volume 2, p. 281-325, edited by Zaheer ul-Haq and J.D. Madura, Bentham Science Publishers, (2015); DOI: 10.2174/9781608059782115020
  • P. Calaminici, A.M. Köster, J.M. Vásquez-Pérez, G.U. Gamboa Martínez, Computational Methods in Science and Engineering, in "Metal Clusters and Properties from Born-Oppenheimer Molecular Dynamics", Vol. 1642, p. 45-50 ,edited by G. Maroulis and T. Timos, (AIP, Melville, USA), (2015)
  • G. Geudtner, V.D. Domínguez-Soria, P. Calaminici, A.M. Köster, Molecular Graphs of Lin, Nan and Cun (n=6-9) Clusters from the Density and the Molecular Electrostatic Potential, Comput. Theor. Chem., 1053 337 (2015);
  • B. Zúñiga Gutiérrez, M. Camacho González, P. Simón Bastida, A. Bendaña Castillo, P. Calaminici, A. Köster, Efficient Calculation of the Rotational g-tensor from Auxiliary Density Functional Theory, J. Phys. Chem A, 119 1469 (2015); DOI: 10.1021/jp505169k
  • D. Mejía-Rodríguez, R.I. Delgado-Venegas, P. Calaminici, A.M. Köster, Robust and efficient auxiliary density perturbation theory calculations, J. Chem. Theory Comput. 11 1493 (2015)
  • D. Cruz-Olvera, A. de la Trinidad Vásquez, G. Geudtner, J. M. Vásquez-Pérez, P. Calaminici, A.M. Köster, Transition-State Searches in Metal Clusters by First-Principle Methods, J. Phys. Chem. A 119 1494 (2015)
  • V. Medel, A. Reber, V. Chauhan, P. Sen, A.M. Köster, P. Calaminici, S.N. Khanna, Nature of Valence Transition and Spin Moment in AgnV+ Clusters, J. Am. Chem. Soc., 136 8229 (2014); DOI: 10.1021/ja412064c
  • J.M. Vásquez-Pérez, P. Calaminici, A.M. Köster, Heat Capacities from Born-Oppenheimer Molecular Dynamics Simulations: Al27+ and Al28+, Comput. Theor. Chem., 1021 229 (2013); DOI: 10.1016/j.comptc.2013.07.037
  • P. Calaminici, M. Pérez Romero, J.M. Vásquez-Pérez, A.M. Köster, On the ground state structure of neutral Cun (n=12, 14, 16, 18, 20) clusters, Comput. Theor. Chem., 1021 41 (2013); DOI: 10.1016/j.compt.2013.06.014
  • G. Geudtner, P. Calaminici, A.M. Köster, Growth Pattern of (Bi2O3)n Clusters with n=1-5: A First Principle Investigation, J. Phys. Chem C 117 13210 (2013)
  • P. Calaminici, J.M. Vásquez-Pérez, D. Espíndola Velasco, A Density Functional Study of Rh13, Can. J. of Chem. 91 591 (2013)
  • A. Goursot, T. Mineva, J.M. Vásquez-Pérez, P. Calaminici, A.M. Köster, D.R. Salahub, Contribution of high-energy conformations to NMR chemical shifts: A DFT-BOMD study, Phys. Chem. Chem. Phys, 15 860 (2013), DOI:10.1039/C2CP43514D
  • P. Calaminici, V.D. Domínguez-Soria, R. Flores-Moreno, G.U. Gamboa-Martínez, G. Geudtner, A. Goursot, D.R. Salahub, A.M. Köster, Auxiliary Density Functional Theory: From Molecules to Nanostructures, in "Handbook of Computational Chemistry", Edited by J. Leszczynski, Chapter 16, p. 573-610, Springer (2012); DOI: 10.1007/978-94-007-0711-5_16
  • P. Calaminici, V.D. Domínguez-Soria, A.M. Köster, Comparison of Molecular Graphs of Lin, Nan and Cun (n=2-5) Clusters Obtained from the Density and the Molecular Electrostatic Potential, Int. J. of Quantum Chemistry, 112 3624 (2012), DOI: 10.1002/qua.24288
  • P. Calaminici, J. Carmona-Espíndola, G. Geudtner, A.M. Köster, Static and Dynamic Polarizability of C540 Fullerene, Int. J. of Quantum Chemistry, 112 3252 (2012), DOI: 10.1002/qua.24176
  • G.U. Gamboa, P. Calaminici, A.M. Köster, Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations, J. Mex. Chem. Soc., 56 279 (2012)
  • G. Geudtner, P. Calaminici, J. Carmona-Espindola, J. del Campo, V.D. Domínguez-Soria, R. Flores-Moreno, G.U. Gamboa, A. Goursot, A.M. Köster, J.U. Reveles, T. Mineva, J.M. Vásquez-Pérez, A. Vela, B. Zuñiga-Gutierrez, D.R. Salahub, deMon2k, WIREs: Comput. Mol. Sci. 2 548 (2012), DOI:10.1002/wcms.98
  • J.U. Reveles, A.M. Köster, P. Calaminici, S.N. Khanna, Structural changes of Pd13 upon charging and oxidation/reduction, J. Chem. Phys., 136 114505 (2012)
  • V.D. Domínguez-Soria, P. Calaminici, A.M. Köster, Variational Fitting in Auxiliary Density Functional Theory, in "Theoretical & Computational Developments in Modern Density Functional Theory", Chapter 12, p. 281-312 edited by A.K. Roy, (Nova Science Publishers Inc., Hauppauge, NY, U.S.A.), ISBN: 9781619427792 (2012)
  • A.M. Köster, G. Geudtner, P. Calaminici, M.E. Casida, R. Flores-Moreno, G.U. Gamboa, A. Goursot, F. Janetzko, J. U. Reveles, A. Vela, B. Zuñiga-Gutierrez, The deMon2k User's Guide, Version 3.0, Editors: S.B. Trickey, D.R. Salahub, http://www.deMon-software.com (2011)
  • G. Martinez-Guajardo, Z. Gómez-Sandoval, D.F. Jana, P. Calaminici, C. Corminboeuf, G. Merino, Can an eight π-electron bare ring be planar?, Phys. Chem. Chem. Phys., 13 20615 (2011)
  • A.M. Köster, P. Calaminici, E. Orgaz, R. Debesh, J.U. Reveles, S.N. Khanna, On the ground state of Pd13, J. Am. Chem. Soc., 133 12192 (2011)
  • P. Calaminici, R. Mejia-Olvera, Structures, Frequencies and Energy Properties of Small Neutral, Cationic and Anionic Niobium Clusters, J. Phys. Chem. C, 115 11891 (2011)
  • P. Calaminici, V.D. Domínguez-Soria, R. Flores-Moreno, G.U. Gamboa Martínez, G. Geudtner, A. Goursot, D.R. Salahub, A.M. Köster, Auxiliary Density Functional Theory: From Molecules to Nanostructures, in "Handbook of Computational Chemistry", Chapter 16, p.574-610, edited by J. Leszczynski, (Springer-Verlag, Berlin Heidelberg, Germany), (2011)
  • D.R. Salahub, P. Calaminici, G.U. Gamboa, A.M. Köster, J.M. Vásquez, Density Functional Calculations of Metal Clusters: Structure, Dynamics and Reactivity, in "Metallic Systems: A Quantum Chemist's Perspective", Chapter 9, p. 267-340, edited by T.C.Allison, O. Coskuner, C.A. Gonzalez, (Taylor & Francis CRS Press), (2011)
  • V.D. Domínguez-Soria, P. Calaminici, A. Goursot, Theoretical study of host - guest interactions in the large and small cavities of MOR zeolite models, J. Phys. Chem. C, 115 6508 (2011)
  • P. Calaminici, A.M. Köster, Z. Gómez-Sandoval, Are Dicationic Chalcogenid Ring Systems Aromatic?, in "Aromaticity and Metal Clusters", Chapter 20, p. 387-408, edited by P.K. Chattaraj, (Taylor & Francis CRC Press), (2011)
  • G.U. Gamboa, J.M. Vásquez-Pérez, P. Calaminici, A.M. Köster, Influence of Thermostats on the calculations of Heat Capacities from Born-Oppenheimer Molecular Dynamics Simulations, Int. J. of Quantum Chemistry, 110 2172 (2010)
  • F. Janetzko, A. Goursot, T. Mineva, P. Calaminici, R. Flores-Moreno, A.M. Köster, D.R. Salahub, Cluster Structures: Bridging Experiment and Theory, in "Nanoclusters - A Bridge Across Disciplines", Chapter II. Structure: Interfacing Theory and Experiment, p. 151-218, edited by P. Jena and A. Castleman Jr., (Elsevier, Amsterdam, The Netherlands) (2010).
  • J.M. Vásquez-Pérez, G.U. Gamboa Martínez, A.M. Köster, P. Calaminici, The discovery of unexpected isomers in sodium heptamers by Born-Oppenheimer molecular dynamics, J. Chem. Phys., 131 124126 (2009)
  • V.D. Domínguez-Soria, G. Geudtner, J.L. Morales, P. Calaminici, A.M. Köster, Robust and efficient density fitting, J. Chem. Phys., 131 124102 (2009)
  • P. Calaminici, G. Geudtner, A.M. Köster, First-principle calculations of large fullerenes, J. Chem. Theory and Comput., 5 29 (2009)
  • G.U. Gamboa, P. Calaminici, G. Geudtner, A.M. Köster, How important are temperature effects for cluster polarizabilities?, J. Phys. Chem. A, 112 11969 (2008)
  • V.D. Domínguez-Soria, P. Calaminici, A. Goursot, Zeolites and Related materials: Trends, Targets and Challenges, Proceedings of the 4th International FEZA Conference, Vol. 174, p. 717-720, edited by A. Gédéon, P. Massiani and F. Babonneau (Elsevier, Amsterdam, The Netherlands) (2008)
  • P. Calaminici, Is the trend of the polarizability per atom for all small 3d transition metal clusters the same? The case of Nin (n≤5) clusters, J. Chem. Phys., 128 164317 (2008)
  • P. Calaminici, Köster A.M., G.U. Gamboa Martínez, Computational Methods in Science and Engineering, Theory and Computation: Old Problems and New Challenges, in "Temperature Dependence of the Polarizability of Sodium Clusters: An all-electron Density Functional Study", Vol. 1, p. 207-211, edited by G. Maroulis and T. Timos (AIP, Melville, USA) (2007)
  • G. Maroulis, P. Calaminici, Special Issue: Alkali Metal Clusters, published in J. of Comput. Methods in Science and Engineering, Vol. 7, edited by G. Maroulis and P. Calaminici, (IOS Press, Amsterdam, The Netherlands) (2007)
  • G. Maroulis, P. Calaminici, The challenge of alkali metal clusters from the atomic to the nanoscale. Structure, properties and reactivity, Editorial of J. of Comp. Methods in Sciences and Engineering, 7 337 (2007)
  • P. Calaminici, V.D. Domínguez-Soria, G. Geudtner, A.M. Köster, Molecular graphs of Lin clusters (n=2-6) from the density and the molecular electrostatic potential, J. of. Comp. Methods in Sciences and Engineering, 7 383 (2007)
  • P. Calaminici, R. Mejia-Olvera, DFT optimized all-electron basis sets for gradient corrected functionals: 4d transition metals, Computing Letters (COLE), 3 201 (2007)
  • J.U. Reveles, P. Calaminici, M.R. Beltrán, A.M. Köster, S.N. Khanna, H2O nucleation around Au+, J. Am. Chem. Soc., 129 15565 (2007)
  • V.D. Domínguez-Soria, P. Calaminici, A. Goursot, Theoretical study of the structure and properties of Na-MOR and H-MOR zeolite models, J. Chem. Phys., 127 154710 (2007)
  • G. López-Arvizu, P. Calaminici, Assessment of density functional theory optimized basis sets for gradient corrected functionals to transition metal systems: the case of small Nin (n≤5) clusters, J. Chem. Phys., 126 194102 (2007)
  • Z. Gómez-Sandoval, P. Calaminici, A.M. Köster, B. Lotina-Hennsen, B. King-Díaz, N. Macías-Ruvalcaba, M. Aguilar-Martínez, M. Jiménez-Estrada, Density functional study of 2-[(R-phenyl) amine]-1,4-naphthalendiones, J. of Chem. Theory and Comput., 3 894 (2007)
  • K.B. Sophy, P. Calaminici, S. Pal, Density functional static polarizability and first hyperpolarizability calculations of Nan (n=2, 4, 6, 8) clusters using an approximate CPKS method and its comparison with MP2 calculations, J. of Chem. Theory and Comput., 3 716 (2007)
  • P. Calaminici, A.M. Köster, Z. Gómez-Sandoval, A density functional study of the structure and properies of Cu9 and Cu9-, J. of Chem. Theory and Comput., 3 905 (2007)
  • P. Calaminici, F. Janetzko, A.M. Köster, R. Mejia-Olvera, B. Zuñiga-Gutierrez, DFT optimized basis sets for gradient corrected functionals: 3d transition metal systems, J. Chem. Phys., 126 044108 (2007)
  • P. Calaminici, M.R. Beltrán, Density functional study of structure and stability of Ni8, Ni8+ and Ni8- cluster, in "Lecture Series on Computer and Computational Sciences", Vol. 5, Structure and Properties of Clusters: From a few Atoms to Nanoparticles, edited by G. Maroulis, p. 30-41, (Brill Academic Publishers, Leiden, The Netherlands) (2006); ibid. Comput. Lett. (COLE), 1 172 (2005)
  • P. Calaminici, R. Flores-Moreno, A.M. Köster, A density functional study of structures and vibrations of Ta3O and Ta3O-, in" Lecture Series on Computer and Computational Sciences", Vol. 5, Structure and Properties of Clusters: From a few Atoms to Nanoparticles, edited by G. Maroulis, p. 22-29, (Brill Academic Publishers, Leiden, The Netherlands) (2006); ibid. Comput. Lett. (COLE), 1 164 (2005)
  • P. Calaminici, Transition metal clusters polarizabilities, Lecture Series on Computer and Computational Sciences, 6 87 (2006)
  • P. Calaminici, A.M. Köster, K. Jug, D. Gray, W. Blau, Geometrical effects on the first hyperpolarizability of thiophene-substituted stilbene derivatives, J. of Mol. Struc: THEOCHEM, 762 87 (2006)
  • G. Geudtner, F. Janetzko, A.M. Köster, A. Vela, P. Calaminici, Parallelization of the deMon2k code, J. Comp. Chem., 27 483 (2006)
  • B. King-Díaz, N. Macías-Ruvalcaba, M. Aguilar-Martínez, P. Calaminici, A.M. Köster, Z. Gómez-Sandoval, U. Reveles, B. Lotina-Hennsen, 2-[(R-phenyl) amine]-1,4-naphthalendiones as photosystem I electron acceptors. Structure-activity correlation of m-PAN derivatives with Hammett constants, J. of Photochem. Photobiol. B: Biology, 83 105 (2006)
  • P. Calaminici, V.D. Domínguez-Soria, G. Geudtner, E. Hernández-Marín, A.M. Köster, Parallelization of three-center electron repulsion integrals, Theor. Chem. Acc., 115 221 (2006)
  • P. Calaminici, V.D. Domínguez-Soria, G. Geudtner, E. Hernández-Marín, A.M. Köster, Parallelization of the variational fitting of the Coulomb potential, Superficies y Vacío, 18 1 (2005)
  • G. Geudtner, Z. Gómez-Sandoval, F. Janetzko, P. Calaminici, First principle σ and π energy separation, Theor. Chem. Acc., 114 137 (2005)
  • A.M. Köster, P. Calaminici, G. Geudtner, Z. Gómez-Sandoval, Separation of σ and π energies, J. Phys. Chem. A, 109 1257 (2005)
  • P. Calaminici, R. Flores-Moreno, A.M. Köster, Structure and Vibrations of Nb3O and Nb3O-: A Density Functional Study, J. Chem. Phys., 121 3558 (2004)
  • P. Calaminici, Polarizability of Fen (n≤4) clusters: An all-electron density functional study, Chem. Phys. Letters, 387 253 (2004)
  • P. Calaminici, Density functional calculations of molecular electric properties in iron containing systems, Chem. Phys. Letters, 374 650 (2003)
  • K. Jug, S. Chiodo, P. Calaminici, A. Avramopoulos, M.G. Papadopoulos, Electronic and vibrational polarizabilities and hyperpolarizabilities of azoles, J. Phys. Chem., 107 4172 (2003)
  • P. Calaminici, A.M. Köster, D.R. Salahub, Negative ion photoelectron spectra simulation of V3O from a density functional study, J. Chem. Phys., 118 4913 (2003)
  • P. Calaminici, A.M. Köster, Structures and vibrations of V3O and V3O-: A density functional study, Special Issue of Int. J. of Quantum Chemistry, 91 317 (2003)
  • A.M. Köster, P. Calaminici, Z. Gómez, U. Reveles, Density functional calculation of transition metal clusters, R.G. Parr Festschrift, p. 1439-1475, edited by K. Sen (World Scientific Publishing Co. Inc., New Jersey, USA) (2002)
  • K. Jug, B. Zimmermann, P. Calaminici, A.M. Köster, Structure and stability of small copper clusters Cun (n≤10), J. Chem. Phys., 116 4497 (2002)
  • P. Calaminici, A.M. Köster, K. Jug, C. Arbez-Gindre, C.G. Screttas, Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives, J. of Comp. Chem., 23 291 (2002)
  • E. Sicilia, G. de Luca, S. Chiodo, N. Russo, P. Calaminici, A.M. Köster, K. Jug, Density functional theory calculations of nuclear quadrupole coupling constants with calibrated 14N quadrupole moments, Mol. Phys., 99 1039 (2001)
  • P. Calaminici, A.M. Köster, N. Russo, P.N. Roy, T. Carrington Jr., D.R. Salahub, V3: Structure and vibrations from density functional theory, Franck-Condon factors and the PFI-ZEKE spectrum, J. Chem. Phys., 114 4036 (2001)
  • A. Martínez, A.M. Köster, P. Calaminici, D.R. Salahub, Bonding in Nb3O, Nb3S and Nb3Se: A topological analysis of the molecular electrostatic potential, J. Chem. Phys., 114 819 (2001)
  • H. Reis, M.G. Papadopoulos, P. Calaminici, K. Jug, A.M. Köster, Calculation of macroscopic linear and nonlinear optical susceptibilities for the naphtalene, anthracene and meta-nitroanine crystals, Chemical Physics, 261 359 (2000)
  • P. Calaminici, A.M. Köster, A. Vela, K. Jug, Comparison of static polarizabilities of Cun, Nan and Lin (n≤9) clusters, J. Chem. Phys., 113 2199 (2000)
  • P. Calaminici, K. Jug, A.M. Köster, V.E. Ingamells, M.G. Papadopoulos, Polarizabilities of azabenzenes, J. Chem. Phys., 112 6301 (2000)
  • A.M. Köster, P. Calaminici, A. Martínez, Reactions of Mo Atoms and Cations with NO: A Density Functional Study, in "Metal-Ligand Interactions in Chemistry, Physics and Biology", edited by N. Russo and D.R. Salahub, p. 371-382, (Kluver Academic Publishers, Netherlands( (2000)
  • P. Calaminici, K. Jug, A.M. Köster, Static polarizabilities of Nan (n≤9) clusters: an all-electron density functional study, J. Chem. Phys., 111 4613 (1999)
  • G. de Luca, N. Russo, A.M. Köster, P. Calaminici, K. Jug, Density functional theory calculations of nuclear quadrupole coupling constants with calibrated 17O quadrupole moments, Mol. Phys., 97 347 (1999)
  • A. Martínez, P. Calaminici, A.M. Köster, S.A. Mitchell, Interaction of Cr and Cr+ with NO: a density functional study, Chem. Phys. Lett., 299 630 (1999)
  • N. Russo, M. Toscano, T. Mineva, E. Sicilia, T. Marino, P. Calaminici, New implementations for the density functional theory based codes, in "Science and Supercomputing at CINECA", Edited by M. Voli, p. 179-191 (CINECA Supercomputing Group) (1998)
  • P. Calaminici, K. Jug, A.M. Köster, Density functional calculations of molecular polarizabilities and hyperpolarizabilities, J. Chem. Phys., 109 7756 (1998)
  • A.M. Köster, P. Calaminici, N. Russo, Nuclear quadrupole coupling constants from the Gaussian density-functional method, Phys. Rev. A, 53 3865 (1996)
  • P. Calaminici, A.M. Köster, N. Russo, D.R. Salahub, A density functional study of small copper clusters Cun (n≤5), J. Chem. Phys., 105 9546 (1996)
  • P. Calaminici, N. Russo, M. Toscano, Gaussian density-functional study for small (Aln), positive (Aln+) and negative (Aln-) aluminium clusters (n=2-5), Z. Phys. D, 33 281 (1995)
  • N. Russo, Y. Abashkin, P. Calaminici, T. Mineva, E. Sicilia, M. Toscano, Gaussian density functional method: An alternative tool for the predictions of physico-chemical properties, in "Recent Advances in Density Functional Methods" - Part I, edited by D. Chong, p. 335-367 (World Scientifics, N.Y., USA) (1995)
  • D.R. Salahub, M. Castro, P. Calaminici et al., Theoretical & Computational Approaches to Interface Phenomena, in "Density functional description of metal-metal and metal-ligand bonds", edited by H. Seller and J.J. Golad, p. 187-218 (Plenum Press, N.Y., USA) (1994)
  • A. Martínez, A. Vela, D.R. Salahub, P. Calaminici, N. Russo, Aluminium clusters. A comparison between all-electron and model core potential calculations, J. Chem. Phys., 101 10677 (1994)
  • F. Xu, F. Ascione, N. Mandarino, P. Zoccali, P. Calaminici, A. Oliva, A. Bonanno, N. Russo, Ion-induced atomic-like LMM and L2MM Auger-electron emission from Mg, Al, Si and MgxAl(1-x): Role of symmetric and asymmetric collision, Phys. Rev. B, 48 9987 (1993)
  • N. Russo, Y. Abashkin, P. Calaminici, F. Mele, L. Pedocchi, E. Sicilia, M. Toscano, Density functional theory as reliable support in the determination of the molecular properties, Atti Accademia Peloritana de Pericolanti, 70 206 (1992)

 

Last modify: October 15th 2020

Research Group of Dr. Calaminici at Cinvestav

Group members in July 2019

  • Prof. Dr. Patrizia Calaminici (Group Leader)

  - Senor Scientist

  • Dr. Gerald Geudtner (Senior Scientist Associated to Theoretical Chemistry)

  - PhD students, Chemistry program, CINVESTAV

  • Luis Lopéz Sosa (Since Sep. 2014)
  • Carlos Daniel Galindo Uribe (Since Sep. 2017)*
  • Baruch Enrique Rodriguez Balderas (Since Mar. 2020)*
  • Jorge Alberto Sanchez Alvarez (Since Sep. 2020)

* PhD students in co-direction.

 

Former group members

Post-docs

  • Dr. Gerald Geudtner (Feb. - Apr. 2003, Apr. - Dec. 2004)
  • Dr. José Ulises Reveles Ramírez (Oct.- Dec. 2004)
  • Dr. Victor Daniel Domínguez-Soria (Oct. - Dec 2009)
  • Dr. José Zeferino Ramirez-Ramirez  (Sep. - Dec. 2011)
  • Dr. José Manuel Vásquez-Pérez (Nov. 2011 - Oct. 2013)
  • Dr. Nelson Flores Gallegos (Jan. - Mar. 2012)
  • Dr. Bernardo Antonio Zuniga Gutierrez (Jul. 2013- Jun. 2014)
  • Dr. Gabriel U. Gamboa Martínez (Dec. 2013 - May 2014)
  • Dr. Aurelio Álvarez-Ibarra (Sep. 2016 - Feb. 2017)
  • Dr. Domingo Cruz-Olvera (Sep. 2017)
  • Dr. Rogelio Isaac Delgado Venegas (Sep. 2018 - Sep. 2019)


Former Ph.D. Students

  • Dr. Zeferino Gómez-Sandoval (Ph.D. Dissertation Nov. 2005), now at Universidad de Colima
  • Dr. Victor Daniel Domínguez-Soria (Ph.D. Dissertation Sep. 2009), now at Universidad Autónoma Metropolitana (UAM)
  • Dr. Gabriel Ulises Gamboa Martínez (Ph.D. Dissertation Jun. 2011)*
  • Dr. José Manuel Vásquez-Pérez  (Ph.D. Dissertation Oct. 2011), now at the Universidad Autónoma del Estado de Hidalgo (UAEH)
  • Dr. Domingo Cruz Olvera (Ph.D. Dissertation Jun. 2017)
  • Dr. Heriberto Cruz Martínez (Ph.D. Dissertation Feb. 2018)*, now at Tecnológico de Monterrey
  • Dr. Rogelio Isaac Delgado Venegas (Ph.D. Dissertation Jun. 2018) *, now at University of Calgary (Canada)
  • Dr. Sara Elizabeth Pérez Figueroa (Ph.D. Dissertation Dec. 2019)*
  • Dr. Francisco Antonio Delesma Díaz (Ph.D. Dissertation Jun. 2020) *
  • Dr. Jesús Naín Pedroza Montero (Ph.D. Dissertation Nov. 2020) *


* PhD student in co-direction

 

Master Students

  • M. en C. e Ing. de Mat. (UNAM) Roberto Mejia-Olvera (Master Dissertation Jun. 2009)

Licenciatura Students

  • Q. Gregorio López Arvizu (Thesis Presentation Nov. 2004)
  • Q. Bernardo A. Zuñiga-Gutierrez (Thesis Presentation Dec. 2004)
  • Q. Roberto Mejia-Olvera (Thesis Presentation Mar. 2005)
  • I.Q. Martín Flores Juárez (Thesis Presentation May 2009)
  • Q. Hilda Rosa Ramírez Olivares (Thesis Presentation Nov. 2010)
  • I.Q. Alejandra de la Trinidad Vasquez (Thesis Presentation Nov. 2010)
  • Q. Susan Leyva Acevéz (Thesis Presentation Nov. 2010)
  • I.Q. Nallely Brenda Chávez Manzur (Thesis Presentation Jul. 2011)
  • I.Q. Domingo Cruz Olvera (Thesis Presentation Jun. 2012)
  • I.Q. Mario Pérez Romero (Thesis Presentation Jul. 2012)
  • I.Q. Selene Muñoz Vargas (Thesis Presentation, Jun, 2013)
  • I.Q. Marcos Fernando Pérez Pucheta (Thesis presentation, Jun. 2013)

Collaborators

  • Dr. Cristina Dezi
  • Celic Nalleni Ortíz Balderas (Ago. 2014 - Mar. 2016)
  • Isidro Wilson Mirabeth (Sep. 2016 - Jul. 2017)
  • Ever Gerardo Gutierrez (Sep. 2017 - Ago. 2018)

Other scientists having spent research stays in the group and collaborators from abroad

  • Prof. Dr. Marcela Beltrán (UNAM, Mexico)
  • Prof. Dr. Mark E. Casida (University of Grenoble, France)
  • Prof. Dr. Helio Duarte (University of Belo Horizonte, Brasil)
  • Prof. Dr. Luis Echegoyen (University of Texas at El Paso, USA)
  • Prof. Dr. Annick Goursot (CNRS-Montpellier, France)
  • Prof. Dr. Julius Jellinek (Argonne National Laboratory, USA)
  • Prof. Dr. Klaus Hermann (Fritz Haber Institute, Germany)
  • Prof. Dr. Shiv Khanna, (Virginia Commonwealth University, USA)
  • Prof. Dr. Sourav Pal (National Chemical Laboratory, Pune, India)
  • Prof. Dr. Lars G.M. Pettersson (Stockholm University, Sweden)
  • Prof. Dr. Pierre-Nicholas Roy (University of Alberta, Canada)
  • Prof. Dr. Eliseo Ruiz (University of Barcelona, Spain)
  • Prof. Dr. Dennis R. Salahub (University of Calgary, Canada)

Last modify: 23.11.2020

 

deMon2k:

deMon (density of Montréal) is a software package for density functional theory (DFT) calculations. It uses the linear combination of Gaussian-type orbital (LCGTO) approach for the self-consistent solution of the Kohn-Sham (KS) DFT equations. The calculation of the four-center electron repulsion integrals is avoided by introducing an auxiliary function basis for the variational fitting of the Coulomb potential. Some of the features of the deMon package are:

  • Variational fitting of the Coulomb potential
  • Geometry optimization and transition state search
  • Born-Oppenheimer Molecular dynamic (BOMD) simulations
  • Time-dependent DFT (TD-DFT)
  • DFT basis sets for gradient corrected functionals
  • Calculation of properties like polarizabilities, hyperpolarizabilities, NMR, IR and Raman spectra and intensities, thermodynamic data
  • Parallelized code (MPI)
  • Interfaces for visualization software (Molden, Molekel, Vu)
  • Portability to various computer platforms and operating systems

For further details concerning theory, implementation and program features click here