Patrizia Calaminici

Investigador Titular Cinvestav 3D, SNI III

Laboratorio: Theoretical Chemistry

Departamento: Química, ud. Zacatenco

Teléfono: 5557473800 Ext. 3911

Correo electrónico: pcalamin@cinvestav.mx

Semblanza:

Bachelor Degree (Physics): University of Calabria (Italy), 1992. Ph.D. (Inorganic Chemistry): University of Calabria (Italy), 1996. During her Ph.D. she made a research stage, from Jul. 1993 to Dec. 1994, at the University of  Montreal, Canada.Postdoc (Theoretical Chemistry): University of Hannover (Germany), Jan. 1997-Sep. 1999.

Líneas de investigación:

• Theoretical Chemistry
• Inorganic Chemistry

Proyectos relevantes:

1. Development of algorithms for constrained minimization and transition state search
2. Quantum Mechanics/Molecular Mechanics (QM/MM) analytic second order energy derivatives
3. Theoretical design of nanocatalysts
4. Ab-initio Born-Oppenheimer molecular dynamic (BOMD) simulations

Publicaciones recientes y/o relevantes:

L. López-Sosa, P. Calaminici, Cycloaddition Reactions Via “on Water” Protocol Reactions: A Density Functional Theory Study, J. Comput. Chem., 45 595 (2024); DOI:10.1002/jcc.27268

C. Galindo-Uribe, G. Geudtner, P. Calaminici, O. Solorza-Feria, One-Pot Graphene Supported Pt3Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst, Molecules, 28, 5072 (2023); DOI: https://doi.org/10.3390/molecules28135072

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

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

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.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