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  • 25 / 11 / 2014
Cinvestav - Centro de Investigación y de Estudios Avanzados del I.P.N.

Dr. Patrizia Calaminici

 

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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:

  • Metals and transition metal clusters
  • Zeolites
  • Large fullerenes
  • Water nucleation
  • Biological systems 

 

                                                                                                                       Last modify: 12 Febrero 2013

 

PublicationsSoftwareJob OpportunitiesProjects

                                                                                             

Dr. Calaminici Representative Publications

  • 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., 00 000 (2014); DOI: 10.1016/j.comptc.2014.07.021

  • 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, 00 000 (2014); DOI: 10.1021/jp506121f

  • 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, 00 000 (2014); DOI: 10.1021/jp505169k

  • 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
  • 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 00, Volume 1, p. XXX-XXX, edited by Z. Wang, Wiley, ISBN 0-471-XXXXX-X, in press
  • 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, 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)
  • 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. 00, p. 000-000 ,edited by G. Maroulis and T. Timos, (AIP, Melville, USA), in press (2011)
  • 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. C115 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, 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)
  • 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)
  • P. Calaminici, K. Jug, A.M. Köster, Density functional calculations of molecular polarizabilities and hyperpolarizabilities, J. Chem. Phys., 109 7756 (1998)
  • 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)
  • 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)
  • P. Calaminici, N. Russo, M. Toscano, gaussian density-functional study for small neutral (Aln), positive (Aln+) and negative (Aln-) aluminium clusters (n=2-5), Z. Phys. D., 33 281 (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: 24.07.2014

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