Chemistry Department

Alberto Santana Professor
picture of Alberto Santana

phone: (787) 832-4040 ext. 3795
fax: (787) 265-3849
email: alberto.santana@upr.edu
office: Q-139
website: Not available
Group Members:


Ph.D. University of Florida, 2003

Teaching Interests

General chemistry
Physical chemistry
Quantum chemistry
Computational chemistry

Research Interests

Our research deals with theoretical and computational aspects of molecular and materials sciences with particular emphasis on ab-initio and DFT calculations, quantum molecular dynamics, density matrix theory, and classical molecular dynamics. It includes photoinduced phenomena in the gas phase, clusters, and at solid or metallic surfaces. We use quantum and statistical mechanics, mathematical, and computational methods to describe time-dependent phenomena such as femtosecond dynamics, photochemistry, and quantum control in both simple and complex molecular systems.

Selected Publications

  1. Paul J. Meza-Morales, Alberto Santana-Vargas, María C. Curet-Arana, "DFT analysis of coordination polymer ligands: unraveling the electrostatic properties and their effect on CO2 interaction", Adsorption, 21, 2015.
  2. Vera J., Gao L. M., Santana A., Matta J., and Meléndez E., "Vectorized ferrocenes with estrogens and vitamin D2: synthesis, cytotoxic activity and docking studies", Dalton Transactions, 40, 2011.
  3. Morales A., Santana A., Althoff G., and Meléndez E., "Host-guest interactions between calixarenes and Cp2NbCl2", Journal of Organometallic Chemistry, 696, 2011.
  4. Cruz, A., Ramírez E., Santana A., Barletta G., and López G. E., "Molecular dynamic study of subtilisin Carlsberg in aqueous and nonaqueous solvents", Molecular Simulation, 35, March (2009)
  5. D. A. Micha and A. Santana, "Dissipative quantum dynamics with many coupled molecular states: Photodesorption from metal surfaces", J. Phys. Chem. A 107, 7311 (2003)