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:

  • Development of algorithms for constrained minimization and transition state search
  • QM/MM analytic second order energy derivatives
  • Metals and transition metal clusters
  • Theoretical design of nanocatalysts
  • Temperature dependent properties of finite systems (Polarizability, Heat Capacity)
  • Ab-initio Born-Oppenheimer molecular dynamic (BOMD) simulations
  • Endohedral and large fullerenes
  • Biological systems 

 

                                                                           Last modify: July 26th 2022

 

Dr. Calaminici Representative Publications


  • C. Galindo-Uribe, J.L. Reyes Rodríguez, O. Solorza-Feria, P. Calaminici, Graphene Synthesis via Liquid Phase Exfoliation: Synthetic Approaches Towards an Enhanced Nanoparticle Support, in Nano-electrocatalyst for Oxygen Reduction Reaction: Fundamentals to Field Applications Chapter 0, p. 00, edited by O. Solorza Feria, K. Sathish Kumar, CRC Press, Taylor & Francis Group and Science Publishers, accepted (2022)
  • M.P. Lourenço, J. Hostaš, L. Barrios Herrera, P. Calaminici, A.M. Köster, A. Tchagang, D.R. Salahub, GAMaterial – A Genetic-Algorithm Software for Material Design & Discovery, J. Comput. Chem., 00 000 (2022), in press.; DOI: 10.1002/jcc.27043
  • M.P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A.M. Köster, A. Tchagang, D.R. Salahub, Automatic structural elucidation of vacancies in materials by active learning, Phys. Chem. Chem. Phys., 00 000 (2022), in press. DOI: 10.1039/d2cp02585j
  • A.M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A.V. Arbuznikov, P. Ayers, E.J. Baerends, V. Barone, P. Calaminici, E. Cances, E.A. Carter, P.K. Chattaraj, H. Chermette, I. Ciofini, T.D. Crawford, F. De Proft, J. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P.M.W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H.J. Jensen, E.R. Johnson, R.O. Jones, M. Kaupp, A. Koster, L. Kronik, A.I. Krylov, S. Kvaal, A. Laestadius, M.P. Levy, M. Lewin, S.B. Liu, P.-F. Loos, N.T. Maitra, F. Neese, J. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. Salahub, M. Scheffler, P. Schwerdtfeger, V.N. Staroverov, J. Sun, E. Tellgren, D.J. Tozer, S. Trickey, C.A. Ullrich, A. Vela, G. Vignale, T.A. Wesolowski, X. Xu, W. Yang, DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science, Phys. Chem. Chem. Phys., 00 000 (2022), in press. DOI: 10.1039/d2cp02827a
  • O. López-Estrada, J.L. Torres-Moreno, B. Zuniga-Gutierrez, P. Calaminici, S. Malola, A.M. Köster, H. Häkkinen, 1 H NMR global diatropicity in copper hydride complexes Nanoscale, 14 12668 (2022); DOI:10.1039/D2NR02415B
  • H. Cruz-Martínez, H. Rojas-Chávez, M.A. Valdés-Madrigal, L. López-Sosa, P. Calaminici, Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study,Theo. Chem. Acc., 141 (9) 46 (2022); DOI:10.1007/s00214-022-02904-7
  • C. Galindo-Uribe, P. Calaminici, O. Solorza-Feria, An overview of the synthesis of graphene by liquid-phase exfoliation: mechanisms, factors, and techniques, Revista Uniciencia, 36 (1) 545 (2022); DOI: https://dx.doi.org/10.15359/ru.36-1.35
  • M.P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A.M. Köster, A. Tchagang, D.R. Salahub, A new active learning approach for adsorbate–substrate structural elucidation in silico, J. Mol. Model., 28 (6) 1 (2022); DOI: 10.1007/s00894-022-05173-0
  • L. López-Sosa, J.A. Sanchez-Álvarez, P. Calaminici, Isomerization reactions of the Cu15V+ cluster: A Density functional theory study, J. Phys. Chem. A, 126 (16) 2463 (2022); DOI:10.1021/acs.jpca.2c00686
  • J.N. Pedroza-Montero, P. Calaminici, A.M Köster, First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES, Theor. Chem. Acc., 141 7 (2022); DOI: 10.1007/s00214-021-02864-4
  • J.D. Samaniego-Rojas, L.I. Hernández-Segura, L. López-Sosa, R.I. Delgado-Venegas, B. Gomez, J.C. Lambry, A. de la Lande, T. Mineva, J. Alejandre, B.A. Zúñiga-Gutiérrez, R. Flores-Moreno, P. Calaminici, G. Geudtner, A.M. Köster, QM/MM with Auxiliary DFT in deMon2k, in Multiscale Dynamics Simulations: Nano- and Nano-bio Systems in Complex Environments, Chapter 1, p. 1-54, edited by D.R. Salahub, D. Wei, Royal Society of Chemistry, ISBN: 978-1-83916-178-0 (2022)
  • F.A. Delesma, R.I. Delgado-Venegas, D.R. Salahub, J.M. del Campo, J.N. Pedroza-Montero, P. Calaminici, A.M. Köster, Self-Consistent Auxiliary Density Perturbation Theory, J. Chem. Theory and Comput., 17 6934 (2021); DOI: 10.1021/acs.jctc.1c00713
  • M.P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A.M. Köster, A. Tchagang, D.R. Salahub, Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters, Theor. Chem. Acc. 140 (8) 1-10 (2021)
  • J.A. Martínez-Espinosa, H. Cruz-Martínez, P. Calaminici, D.I. Medina, Structures and properties of Co13–xCux (x= 0–13) nanoclusters and their interaction with pyridinic N3-doped graphene nanoflake, Physica E: Low-dimensional Systems and Nanostructures, 134 114858 (2021)
  • C.D. Galindo-Uribe, P. Calaminici, H. Cruz-Martínez, D. Cruz-Olvera, O. Solorza-Feria, First-principle study of the structures, growth pattern, and properties of (Pt3Cu)(n), n=1-9, clusters, J. Chem. Phys.. 154 154302 (2021)
  • H. Cruz-Martínez, A. Cervantes-Flores, O. Solorza-Feria, D.I. Medina, P. Calaminici, On the growth behavior, structures, energy, and magnetic properties of bimetallic MnPdn (M = Co, Ni; n=1-10) clusters, Theor. Chem. Acc., 140 45 (2021)
  • 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
  • P. Calaminici , A. Alvarez-Ibarra, D. Cruz-Olvera, V.D. Domínguez-Soria, R. Flores-Moreno, G.U. Gamboa, 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", Second Edition, Part II: Applications of Computational Methods to Model Systems, Chapter 18, p. 795-860, J. Leszczynski, A. Kaczmarek-Kedziera, T. Puzyn, G.M. Papadopoulos, H. Reis, K.M. Shukla (eds), Springer, Cham, Switzerland, (2017); DOI:10.1007/978-3-319-27282-5_16
  • 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, USA (2012); ISBN: 9781619427792
  • 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 November 07th 2022

Research Group of Dr. Calaminici at Cinvestav

Group members in July 2022

  • Prof. Dr. Patrizia Calaminici (Group Leader)

  - Senor Scientist

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

  - PhD students, Chemistry program, CINVESTAV

  • Carlos Daniel Galindo Uribe (Since Sep. 2017)*
  • Jorge Alberto Sanchez Alvarez (Since Sep. 2020)
  • Flor Andrea Olvera Rubalcava (Since Sep. 2021)

* PhD student 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), now at UNAM
  • Dr. Heriberto Cruz Martínez (Ph.D. Dissertation Feb. 2018)*, now at Technologic Institute of Oaxaca
  • Dr. Rogelio Isaac Delgado Venegas (Ph.D. Dissertation Jun. 2018)*
  • Dr. Sara Elizabeth Pérez Figueroa (Ph.D. Dissertation Dec. 2019)*, now at UNAM
  • Dr. Francisco Antonio Delesma Díaz (Ph.D. Dissertation Jun. 2020)* now at Aalto University (Finland)
  • Dr. Jesús Naín Pedroza Montero (Ph.D. Dissertation Nov. 2020)*, now at CNRS-Montpellier (France)
  • Dr. Luis López Sosa (Ph.D. Dissertation Jun. 2022), now at Cinvestav


* 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)

Some Former 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: 27.07.2022

 

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