Departamento de Química

El Departamento de Química está adscrito al área de Ciencias Naturales. Dentro de la misión, metas y objetivos institucionales, el Departamento ofrece un programa de estudios conducente al grado de Bachillerato en Ciencias con concentración en Química. Además ofrece cursos para los otros programas en ciencias, para los estudiantes de Pedagogía y para la educación general del estudiantado.

Mensaje del director

El Departamento de Química desea crear conciencia en el estudiante del desarrollo científico y tecnológico de Puerto Rico, de los problemas que este desarrollo acarrea para la sociedad y el ambiente, y de la responsabilidad contraída con nuestro pueblo para contribuir a su desarrollo mediante el uso de la Química.

También desea el Departamento formar profesionales con una preparación integrada, que puedan apreciar la importancia y carácter cambiante de la Química como ciencia y su impacto social, económico y político en nuestro pueblo.

Estudiantes

El programa de estudios del Bachillerato en Ciencias con concentración en Química está diseñado para estudiantes que se preparan para Imagen de estudiantes en la Plaza Agustín Stahldesempeñarse como químicos profesionales en la industria y en las agencias gubernamentales, o que desean proseguir estudios graduados en Química o en campos relacionados. Incluye 40 créditos en Química, los cuales llenan los requisitos necesarios exigidos por la Junta Examinadora de Químicos de Puerto Rico para obtener la licencia de químico. Como de parte de sus ofrecimientos fomenta la investigación a nivel subgraduado.

Facultad

Office Address: 312 MMMFoto del Dr. Juan A. Santana

Phone: (787) 738-2161, ext. 2077

Fax: N/A

E-mail: juan.santana6@upr.edu

Webpage:

https://scholar.google.com.pr/citations?user=yxsq-RAAAAAJ&hl=en
https://www.researchgate.net/profile/Juan_Santana4

Courses: QUIM3131 – QUIM3134, QUIM4041-4042, QUIM4166, QUIM4999, INTD4996

Education

Bachelor/Master: University of the Sacred Heart, Puerto Rico, USA, B.S. in Chemistry (2005)
Doctoral: University of Puerto Rico, Puerto Rico, USA, Ph.D. in Chemistry (2010)

Honors and Awards

Alexander von Humboldt Foundation Postdoctoral Fellowship, 2010 – 2012
NSF-EPSCoR Institute for Functional Nanomaterials (IFN) Fellowship, 2009 – 2010

Professional Affiliations

American Chemical Society
American Physical Society

Research Focus (Summary)

Our group employs Computational Science Techniques to study the properties of matter. These techniques are employed, instead of experimental methods, because our research projects seek to understand the atomic level structural, energetic and electronic properties of matter. To study such properties with experimental methods, sophisticated and expensive microscopic and spectroscopic characterization instruments are necessary. However, such properties are easily determined if the Quantum Mechanical equations describing such system can be solved. Solving such equation is not a trivial task and it requires various physical approximations and advanced computational techniques. Currently, we are working on three research areas: i) Atomic data for astrophysical applications, ii) Surface catalysis for energy applications, and iii) Exploring complex materials with diffusion quantum Monte Carlo.

Publications

  • Relativistic MR-MP energy levels for L-Shell Ions of Silicon, J. A. Santana, N. A. Lopez-Dauphin, P. Beiersdorfer, ApJS, 234 (2018) 13.
  • Quantum many-body effects in defective transition-metal-oxide superlattices, J. A. Santana, Rohan Mishra, Jaron T. Krogel, Albina Y. Borisevich, Paul R. C. Kent, Sokrates T. Pantelides and Fernando A. Reboredo1, ‎J. Chem. Theory Comput. 13 (2017) 5604.
  • Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3, J. A. Santana, J. T. Krogel, P. R. C. Kent, and F. A. Reboredo, J. Chem. Phys. 146 (2017) 034701.
  • K-shell X-ray transition energies of multi-electron ions of silicon and sulfur, P. Beiersdorfer, G.V. Brown, N. Hella, J. A. Santana, Nucl Instrum Methods Phys Res B, 408 (2017) 67.
  • Stabilizing polysulfide-shuttle in a Li-S battery using transition metal carbide nanostructures, H. A. Salem, V. R. Chitturi, G. Babu, J. A. Santana, D. Gopalakrishnan, and L. M. R. Arava, RCS Advances 6 (2016) 110301.
  • Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo, J. A. Santana, J. T. Krogel, P. R. C. Kent, and F. A. Reboredo, J. Chem. Phys. 144 (2016) 174707.
  • Relativistic MR-MP energy levels: Low-lying states in the Mg isoelectronic sequence, J. A. Santana, At. Data Nucl. Data Tables 111-112 (2016) 87.
  • Pseudopotentials for quantum Monte Carlo studies of transition metal oxides, J. T. Krogel, J. A. Santana, and F. A. Reboredo, Phys. Rev. B 93 (2016) 075143.
  • Many-body ab-initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO, M. Chandrima, J. T. Krogel, J. A. Santana, and F. A. Reboredo, (2015) J. Chem. Phys. 143 (2015) 164710.
  • Electrochemical Hydrogen Oxidation on Pt(100): A Combined Direct Molecular Dynamics/Density Functional Theory Study, J. A. Santana, J. Saavedra-Arias, Y. Ishikawa, Electrocatalysis 6, (2015) 534.
  • Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo, J. A. Santana, J. T. Krogel, J. Kim, P. R. C. Kent, and F. A. Reboredo, J. Chem. Phys. 142 (2015) 164705.
  • Resonance and intercombination lines in Mg-like ions of atomic numbers Z=13-92, J. A. Santana, and E. Träbert, Phys. Rev. A 91 (2015) 022503.
  • Electron correlation effects on the 3C/3D line intensity ratio in Ar8+ to Kr26+, J. A. Santana, J. K. Lepson, E. Träbert and P. Beiersdorfer, Phys. Rev. A 91 (2015) 012502.
  • Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO2, J. A. Santana, J. Kim, P. R. C. Kent, and F. A. Reboredo, J. Chem. Phys. 141, (2014) 164706.
  • Relativistic MR-MP calculations of Ni- to Kr-like Pt ions, J. A. Santana, Y. Ishikawa, E. Träbert, At. Data Nucl. Data Tables 100 (2014) 183.
  • Experimental and theoretical study of gas sorption on nanoporous silver triazolato metal-organic frameworks, G. Yang, J. A. Santana, M. Rivera, J. J. Saavedra-Arias, Y. Ishikawa, A. Hernández, R. G. Raptis, Microporous Mesoporous Mater. 183 (2014) 62.
  • Monolayer Nanoislands of Pt on Au and Cu: A First-Principles Computational Study, J. A. Santana, Sven Krüger, N. Rösch, (2014), J. Phys. Chem. C 118 (2014) 22102.
  • Selective CO2 adsorption on metal-organic frameworks based on trinuclear Cu3-pyrazolato complexes, L. Mathivathanan, J. Torres-King, O. J. García-Ricard, J. N. Primera-Pedrozo, A. J. Hernández, J. A. Santana, R. G. Raptis, Cryst. Growth Des. 13 (2013) 2628.
    19. Isoelectronic trends of the E1-forbidden decay rates, E. Träbert, M. Grieser, A. Wolf, F. Diaz, Y. Ishikawa, J. A. Santana, J. Phys. B 45 (2012) 215003.
    Hydrogen adsorption on and spillover from Au- and Cu-supported Pt3 and Pd3 clusters: A density functional study, J. A. Santana, N. Rösch, Phys. Chem. Chem. Phys. 14 (2012) 16062.
  • Metal-supported metal clusters: A density functional theory study of Pt3 and Pd3, J. A. Santana, N. Rösch, J. Phys. Chem. C 116 (2012) 10057.
    Measurement and calculation of Zn-like heavy ions: an update, E. Träbert, J. Clementson, P. Beiersdorfer, J. A. Santana, Y. Ishikawa, Can. J. Phys. 89 (2011) 639.
  • The 3s2 3p3d 3Fo term in the Si-like spectrum of Fe (Fe XIII), E. Träbert, Y. Ishikawa, J. A. Santana, G. DelZanna, Can. J. Phys. 89 (2011) 403.
  • Relativistic R-matrix close-coupling method based on the effective many-body Hamiltonian: electron-impact excitation of the 3s2 1S0 → 3s3p 1P1o electric dipole-allowed of the Ar6+ ion. J. A. Santana, Y. Ishikawa, Can. J. Phys. 89 (2011) 457.
  • DFT study of the reaction pathway for methanol demethanation on Nin+, J. A. Santana, J. M. López-Encarnación, Y. Ishikawa, Chem. Phys. Lett. 508 (2011) 242.
  • Extreme-ultraviolet spectra of highly charged Pt ions with several valence-shell electrons: Observation and accurate calculations, E. Träbert, J. Clementson, P. Beiersdorfer, J. A. Santana, Y. Ishikawa, Phys. Rev. A 82 (2010) 062519.
  • Relativistic R-matrix close-coupling method based on the effective many-body Hamiltonian: Electron-impact excitation of electric dipole-allowed and spin-forbidden transitions of the S4+ ion. J. A. Santana, Y. Ishikawa, J. Phys. B 43 (2010) 074030.
  • Relativistic multireference many-body perturbation theory for open-shell ions with multiple valence shell electrons: the transition rates and lifetimes of the excited levels in chlorinelike Fe X. Y. Ishikawa, J. A. Santana, E. Träbert, J. Phys. B 43 (2010) 074022.
  • Interactions between interfacial water and CO adsorbed on Pt and Pt–Ru alloy surfaces under electrochemical conditions: Density-functional theory study, J. A. Santana, Y. Ishikawa, Electrochim. Acta 56 (2010) 945.
  • DFT study of the electrochemical absorption of sulfuric acid anions on Pt(111), J. A. Santana, C. R. Cabrera, Y. Ishikawa, Phys. Chem. Chem. Phys. 12 (2010) 9526.
  • Electrochemical hydrogen oxidation on Pt(110): A combined direct molecular dynamic/density functional theory study, J. A. Santana, J. J. Mateo, Y. Ishikawa, J. Phys. Chem. C 114 (2010) 4995.
  • Separation of CO2 from Light Gas Mixtures using Silicoaluminophosphates Nanoporous Sorbents, A-G. Arévalo-Hidalgo, J. A. Santana, Riqiang Fu, Y. Ishikawa, A. Hernandez, Microporous Mesoporous Mater. 130 (2010) 142.
  • Density-functional theory study of interactions between water and carbon monoxide adsorbed on platinum under electrochemical conditions, J. A. Santana, Y. Ishikawa, Chem. Phys. Lett. 478 (2009) 110.
  • MRMP theory results on levels and transition rates in Al-like ions of iron group elements, J. A. Santana, Y. Ishikawa, E. Träbert, Phys. Scr. 79 (2009) 065301.
  • Atomic lifetime measurement on forbidden transitions of Al-, Si-, P- and S-like ions at a heavy-ion storage ring, E. Träbert, J. Hoffmann, C. Krantz, A. Wolf, Y. Ishikawa, J. A. Santana, J. Phys. B 42 (2009) 025002.
  • Effective collision strength for electron-impact excitation of transition within the ground configuration (1s22s22p4) of O-like Fe18+, J. A. Santana, Y. Ishikawa, Int. J. Quantum Chem 109 (2009) 1920.

Prof. Ramón L. Hernández CastilloOffice Address:  NEC 103A

Phone:  787-738-2161 x3251

Fax – (el del departamento?)

E-mail: ramon.hernandez1@upr.edu

Webpage: (If any)

Courses: General Chemistry and Inorganic Chemistry

Education:

  • Bachelor/Master: Name of the university and year of graduation
  • University of Puerto Rico – Mayagüez 1999
  • University of Puerto Rico – Mayagüez 2004
  • Doctoral: Name of the university and year of graduation
  • University of Puerto Rico – Mayagüez 2009

Honors and Awards:

Professional Affiliations: College of Chemists of Puerto Rico, American Chemical Society

Research Focus (Summary):

My present research focus is the design of new palladium complexes as potential antitumor, antimicrobial or antifungal agents. Interdisciplinary by nature, the project involves chemical synthesis and characterization of the new complexes, as well as interaction studies with biologically important molecules. Varied cell assays will render information on structure-activity relationships to guide the future endeavor of the research project.

Other information

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Office Address: MMM 320    Foto de la Profa. Ruth Pietri

Phone: x2375

Fax

E-mail: ruth.pietri@upr.edu

Webpage (If any)

Courses: Quim 3131, Quim 3132, Quim 3133, Quim 3134. Quim 4065 and Quim 4066

Education:

  • Bachelor/Master: Name of the university and year of graduation: UPR-Mayaguez, 2000 (MS, Chemistry)
  • Doctoral: Name of the university and year of graduation: UPR-Mayaguez. 2009 (PhD, Biophysics)

Honors and Awards

  • PR-INBRE Travel Award (2017)
  • DOE Visiting Faculty Program (2017)
  • PR-INBRE Instrument Award (2016)
  • BNL Virginia Pond Scholarship Program (2014)
  • Young PR Scientist IUPAC 2011 World Chemistry Congress Award (2011)
  • Central New York to Puerto Rico-Mayaguez Alliance for Graduate Education and the Professoriate Fellowship (CNY-PR AGEP) (2005)
  • Alfred P. Sloan Foundation Fellowship (NACME) (2004)
  • Recognition award for the contribution to the technical bulletin stock management system. Chemical Research and Application Department, Shell Development Co. (1993)
  • Recognition award for the contribution to the large-scale wiped film evaporator (WFE) run in the Chemical Research and Application Department, Shell Development Co. (1993)

Professional Affiliations:  ACS

Research Focus (Summary)

Alzheimer (AD) and Parkinson diseases (PD) are progressive neurodegenerative disorders, affecting neurons and ultimately leading to death. Oxidative stress produced by reactive oxygen species (ROS) is an important player in the pathogenesis and progression of these diseases. Consequently, new approaches to stop oxidative stress induced by ROS are needed. Interestingly, H2S may stop oxidative damage in AD and PD by modulating the activities of enzymes involved in ROS consumption and production via protein sulfhydration. Sulfhydration is a novel posttranslational modification in which H2S and other sulfide oxidation products (H2Sx and HS radical) attach to free cysteine thiols and disulfides in proteins, which then lead to either activation or inhibition of protein activity. Our research is focused at elucidating the chemical and structural aspects of sulfhydration in anti-oxidant and pro-oxidant enzymes associated with ROS and hence, AD and PD. In particular, the project is aimed at defining: (1) the reactive species involved in protein sulfhydration; (2) the chemical structure of the sulfhydrated product, and (3) the overall structural changes associated with protein sulfhydration.
We use kinetics to determine the affinity of the reactants involved in sulfhydration. Infrared and circular dichroism spectroscopy techniques are also used to study the structural changes of the proteins after sulfhydration. Likewise, synchrotron radiation techniques like X-ray scattering and X-ray absorption spectroscopy are employed to understand chemical and global changes after protein sulfhydration.

Other information

Office Address: MMM-306 (O), MMM-300 (L)     Foto de la Dra. Vibha Bansal
Phone: 2373 (O), 2370 (L)
Fax
E-mail: vibha.bansal@upr.edu
Webpage (If any)
Courses:

  • General Biochemistry (Quim 4065)
  • General Biochemistry Laboratory (Quim 4066)
  • General Chemistry-I Laboratory (Quim 3133)
  • General Chemistry-II Laboratory (Quim 3134)
  • Undergraduate Research (Quim 4999)

Education

  • B.Sc. (Biochemistry Honors) 1998. Panjab University, Chandigarh, India
  • M.Sc. (Biochemistry Honors) 2000. Panjab University, Chandigarh, India
  • Ph.D. (Biochemical Engineering and Biotechnology) 2006. Indian Institute of Technology, New Delhi, India
  • Post-Doctoral associate. 2005-2007. Dept. of Chemistry, UPR-Humacao, Puerto Rico.

Honors and Awards

  • SIDA research fellowship for research visit to Lund University, Sweden in 2004.
  • National Research Fellowship from CSIR (NET 2000).
  • University Gold Medal (M.Sc., 2000)
  • National Merit Scholarship (1998-2000).
  • University Gold Medal (B.Sc., 1998)

Professional Affiliations: American Chemical Society

Research Focus (Summary): Our lab works in two different areas:

  • Protein Engineering: This project involves engineering the thrombolytic protein, tissue-type plasminogen activator to improve its fibrinolytic properties. We have already engineered several mutants and expressed them in E.coli. The characterization of the mutant proteins is now in progress. Through this study we also aim to establish a better understanding of the structure-function relationships for these proteins. Collaborators: Dr. Saurabh Chattopadhyay (University of Toledo, OH), Dr. Tim A Whitehead (MSU, MI).
  • Bioseparations: This project involves the development of affinity membranes for protein isolation. In collaboration with a multidisciplinary team of researchers, we are synthesizing regenerated cellulose membranes, modifying them chemically to impart affinity for a specific protein, and then testing their protein binding capacity and selectivity.

Collaborators: Dr. Ezio Fasoli (UPR-Humacao), Dr. Ivan Dmochowski (UPenn), Dr. Jose Sotero (UPR-Humacao)

Publications:

  • Bansal V, Kumar A, Roychoudhury PK, Mattiasson B. 2006. Recovery of urokinase from integrated mammalian cell culture cryogel bioreactor and purification of the enzyme using p-aminobenzamidine affinity chromatography. J Mol Recog 19 (4): 332-339.
  • Bansal V, Roychoudhury PK. 2006. Production and purification of urokinase: A comprehensive review. Protein Express Purif 45: 1-14.
  • Kumar A, Bansal V, Andersson J, Roychoudhury PK, Mattiasson B. 2006. Supermacroporous cryogel matrix for integrated protein isolation: IMAC purification of urokinase from cell culture broth of human kidney cell line. J Chromatogr A 1103: 35-42.
  • Kumar A, Bansal V, Nandakumar KS, Galaev IY, Roychoudhury PK, Holmdahl R, Mattiasson B. 2006. Integrated bioprocess for the production and isolation of urokinase from animal cell culture using supermacroporous cryogel matrices. Biotechnol Bioeng 93 (4): 636-646.
  • Castillo J, Bansal V, Ganesan A, Halling P, Secundo F, Ferrer A, Griebenow K, Barletta G. 2006. On the activity loss of hydrolases in organic solvents: II. A mechanistic study of subtilisin Carlsberg. BMC Biotechnol 6: 51-63.
  • Bansal V, Roychoudhury PK, Kumar A. 2007. Urokinase separation from cell culture broth of a human kidney cell line. Int J Biol Sci 3 (1): 64-70.
  • Bansal V, Delgado Y, Fasoli E, Ferrer A, Griebenow K, Secundo F, Barletta G. 2010. Effect of prolonged exposure to organic solvents on the active site environment of subtilisin Carlsberg. J Mol Catal B: Enzymatic 64: 38-44.
  • Zha XQ, Pan LH, Luo, JP, Wang JH, Wei P, Bansal V. 2012. Enzymatic fingerprints of polysaccharides of Dendrobium officinale and their application in identification of Dendrobium species. J Nat Med 66:525–534.
  • Bansal V, Delgado Y, Legault, M, Barletta G. 2012. Low enzyme operational stability in dry organic solvents: changing environment of the active site. Molecules 17(2): 1870-1882.
  • Fasoli E, Ruiz Reyes Y, Martinez Guzman O, Rosado A, Rodriguez Cruz V, Borges A, Martinez E, Bansal V. 2013. Para-aminobenzamidine linked regenerated cellulose membranes for plasminogen activator purification: Effect of spacer arm length and ligand density. J Chromatogr B 930(1): 13-21.
  • Zha X, Diaz R, Franco JJR, Sanchez VF, Fasoli E, Barletta G, Carvajal A, Bansal V. 2013. Inhibitors of urokinase type plasminogen activator and cytostatic activity from crude plants extracts. Molecules 18(8): 8945-8958.
  • Zha XQ, Zhao HW, Bansal V, Pan LH, Wang ZM, Luo JP. 2014. Immunoregulatory activities of Dendrobium huoshanense polysaccharides in mouse intestine, spleen and liver. Int J Biol Macromol. 64:377-382.
  • Zhang HL, Cui SH, Zha XQ, Bansal V, Xue L, Li XL, Hao R, Pan LH, Luo JP. 2014. Jellyfish skin polysaccharides: Extraction and inhibitory activity on macrophage-derived foam cell formation. 2014. Carbohydrate Polymers 106: 393–402.

Book Chapter

  • Fasoli E and Bansal V. Targeting Plasminogen Activator System in Cancer Treatment. In: Plasminogen Activator: Genetic Factors, Functions and Clinical Applications (2014), Ed. Rutherford J. M., Nova Science Publishers, Hauppauge, NY (USA).
Calendario Académico