Department of Natural Sciences
Fayetteville State University
1200 Murchison Rd,
Fayetteville, NC 28301
Ph.D., Chemistry, Texas A & M University, College Station, TX, 2000
Dissertation: “Ab initio Calculation of Ro-vibrational Energy Levels and Dynamics of van der Waals Complexes”
Advisor: Professor Robert R. Lucchese
M.S., Chemistry, University of Puerto Rico, PR, 1993
Thesis title: “Metal-Ligand Frequencies and Normal Coordinate Analysis of Bis (2,2’-bipyridyl)-nitrato copper (II) Nitrate”
Advisor: Professor Samuel P. Hernández Rivera
B.S., Chemistry, Universidad del Valle, Cali-Colombia, 1988.
-Research Fellowship: Research Initiation in Minority Institutions (RIMI), National Science Foundation (NSF), sponsored at Department of Chemistry, University of Puerto Rico, Mayagüez (1992-1993)
-Sigma XI, Scientific Honor Society, elected 2005
August 2005-Present Assistant Professor of Chemistry (Theoretical and Computational Chemistry) at Fayetteville State University
2003-2005 Visiting Scientist, Department of Chemistry University of Puerto Rico, Mayagüez Campus
2001-2003 Research Associate, Theoretical Chemistry Institute, University of Wisconsin-Madison
Advisor: Professor Edwin L. Sibert III
Theoretical studies of the CH3OH vibrational dynamics using Canonical VanVleck Perturbation Theory
1998-2000 Graduate Assistant, Texas A&M University
Adviser: Professor Robert. R. Lucchese
-Calculation of the full three-dimensional (3D) ab initio potential for the Ar:HBr complex.
-Development of the Fortran 90 code to carry out fitting of 3D ab initiopotentials of systems such as Rg:HX
(Rg = He, Ne, Ar, Kr; X = Br,I) using the “reproducing kernel of the Hilbert space” multi-dimensional interpolation technique developed by Rabitz.
-Adiabatic calculation of the ro-vibrational energy levels of the
Ar:HBr complex at n1 = 0, 1 HBr vibrational states by Vibrational Configuration Interaction (VCI) method.
-Development of the code to calculate ro-vibrational energy
levels of two interacting linear rigid-rotors using body-fixed formulation by pseudo-spectral method
-Calculation of ro-vibrational energy levels of the (HBr)2 dimer and its isotopomers using the (HBr)2 four-dimensional ab
initio intermolecular potential
1995-1998 Teaching Assistant, Texas A&M University Physical Chemistry Laboratory
Adviser: Professor D. Conway.
1993-1995 Instructor, University of Puerto Rico at Mayagüez
Instructor of the Physical Chemistry Laboratory,
Department of Chemistry, University of Puerto Rico at Mayagüez
Adviser: Professor Sylvia M. Pirazzi.
1992-1993 Research Assistant, University of Puerto Rico at Mayagüez
Laboratory of Molecular Spectroscopy
Adviser: Professor Samuel P. Hernández
-Calculation of Vibrational Frequencies of the [Cu(II)(NO3)(2,2'-Bipyridyl)2](NO3).H2O and the [Cu(I)(2,2'-Bipyridyl)2](NO3) Complexes.
-Assignment of Raman and Far-Infrared frequencies of The [Cu(II)(NO3)(2,2'-Bipyridyl)2](NO3).H2O Complex using
Normal Coordinate Analysis
1990-1992 Teaching Assistant, University of Puerto Rico at Mayagüez
General Chemistry Laboratory
Adviser: Professor Sylvia M. Pirazzi
American Chemical Society, Sigma Xi Scientific Honor society
Ab initio calculation of interaction potentials and development of theoretical methods for the calculation of Ro-vibrational energy levels of floppy molecules such as vdW dimers and highly vibrational excited polyatomic molecules using pseudo-spectral approaches that take advantage of the Lanczos algorithm. We are also interested in the development of theoretical methods for the calculation e interpretation of the Raman vibrational spectra of medium size molecules of biological relevance.
I am very interested in teaching at the undergraduate and graduate levels. At the undergraduate level, I would like to teach General Chemistry, Physical Chemistry, Physical Chemistry Laboratory, Chemical Thermodynamics, Methods of Applied Mathematics in Physical Chemistry, Physical Chemistry for Life Sciences, and at the graduate level, Quantum Mechanics, Molecular Quantum Mechanics, Computational Methods in Chemistry, Chemical Kinetics, Chemical Dynamics and Molecular Spectroscopy. I would also consider other courses that can be of interest to the Institution.
CONFRENCES, POSTERS AND INVITED ORAL PRESENTATIONS
1. "Theoretical Studies of TheVibrational Spectroscopy and A/E Tunneling Splittings of Methanol and Its Deuterated Analogues," E.L. Sibert III and Jairo Castillo-Chará, the 59th International Symposium on Molecular Spectroscopy, Columbus, OH, June 2004.
2. "Ab initio Calculation of Ro-vibrational Energy Levels and Dynamics of van der Waals Complexes and Polyatomic Molecules", Albany State
University, Albany, Ga, October 2004.
3. César Manrique-Bastidas, Alajandro Blanco, Nairmen Mina, Jairo Castillo-Chará, Miguel E. Castro, Samuel P. Hernández- Rivera, Aaron
LaPointe and Scott Grossman, “Spectroscopic Characterization of Nitroaromatic Landmine Signature Explosives,“ Proceedings of SPIE,
Orlando, FL, 2004
4. César Manrique-Bastidas, Jairo Castillo-Chará, Nairmen Mina, Miguel E. Castro, Samuel P. Hernández-Rivera, Aaron LaPointe and Scott
Grossman, “Nucleation and Crystallization Studies: a Vibrational Spectroscopy Investigation of 2,4,6-TNT,” Proceedings of SPIE, Orlando,
5. Alejandro Blanco, Nairmen Mina, Miguel E. Castro, Jairo Castillo-Chará, Samuel P. Hernández-Rivera, Aaron LaPointe and Scott Grossman,
“Spectroscopic Investigation of the Spectroscopic Signatures of 2,4-DNT and 2,6-DNT their Interactions with sand Particles,” Proceedings of
SPIE, Orlando, FL, 2004.
6. Carmen M. Ramos, Liliana F. Alzate, Alberto Santana, Yleana Colon, Jairo Castillo, Miguel E. Castro, Samuel P. Hernandez, Nairmen Mina,
DFT Calculations of dinitrotoluenes and their interactions with soil, 227TH National ACS Meeting Anaheim, CA, 2004.
7. Liliana F. Alzate, Carmen M. Ramos, Alberto Santana, Jairo Castillo, Samuel P. Hernandez, Miguel E. Castro, Yleana Colon, Nairmen Mina,
DFT Calculations of the interactions of TNT with the siloxane surface of kaolinite, 227TH National ACS Meeting Anaheim, CA, 2004.
8. "Fundamentals of Chemical Kinetics and its Relevance in Chemistry and Biology," Texas A&M International University, Laredo, TX, May 13,
9. "Ab initio Calculation of Ro-vibrational Energy Levels and Dynamics of van der Waals Complexes", Pace University-Westchester, Pleasantville,
NY, April 23, 2003.
10. "Theoretical Investigations of the Ro-Vibrational Dynamics of the (HBr)2," Southwest Theoretical Chemistry Conference, Texas A&M
University, College Station, TX, November 2000.
11. "Cooperative Phenomena in Hydrogen Bonding," Texas A&M University, Department of Chemistry, January 25, 1999.
12. XVIII Senior Technical Meeting American Chemical Society Puerto Rico Section (Aguadilla, Puerto Rico) 1994.
1. Theoretical Studies of the Potential Surface and Vibrational Spectroscopy of CH3OH and its Deuterated Analogues, E. L. Sibert and
J. Castillo-Chará, J. Chem. Phys. 122,194306 (2005).
2. Near Infrared Spectra and Ro-Vibrational Dynamics on a Four Dimensional Ab-Initio Potential Energy Surface of (HBr)2, J. Castillo-Chará, A.
L. McIntosh, Z. Wang, R. R. Lucchese and J. W. Bevan, J. Chem. Phys., 120, 10426 (2004).
3. Full Dimensional Theoretical Study of the Torsion-Vibration Eigenstates and the Torsional Splittings of CH3OH, J. Castillo-Chará and E. L.
Sibert, J. Chem. Phys., 119, 11671 (2003).
4. Fitting of an Ab-Initio Potential of Two-Linear Rigid-Rotor Dimer and Calculation of Ro-vibrational energy levels by Pseudo-Spectral Approach, J. Castillo-Chará, R. R. Lucchese and J. W. Bevan, Comp. Phys. Comm. 145, 48-63 (2002).
5. Differentiation of the Ground Vibrational and Global Minimum Structures in the Ar:HBr Intermolecular Complex, J. Castillo-Chará, R. R.
Lucchese, and J. W. Bevan, J. Chem. Phys. 115, 899 (2001), 16 citations (06).
6. The Structure and Ground State Dynamics of Ar-IH, A. McIntosh, Z. Wang, J. Castillo-Chará, R. R. Lucchese, J. W. Bevan, R. D.
Suenram, and A. C. Legon, J. Chem. Phys. 111, 5764(1999), 22 citations(06).
7. Vibrational Analysis of [Cu(II)(NO3)(2,2'-Bipyridyl)2](NO3)·H2O and [Cu(I)(2,2'-Bipyridyl) 2](NO3) Complexes as Experimental-Models in
Environmental-Studies, J. A. Centeno, J. Castillo, S.P. Hernández, L.A. Feliu, A. Polanco, and D.L. Perry, ACS Div. of Environ. Chem. Prepr.
8. Vibrational Spectroscopic Characterization of Heavy-metal ion Organic Ligand Complexes, J.A. Centeno, L.A. Feliu, D.L. Perry, S.P.
Hernández, A. Polanco, J. Castillo and I. Scott, ACS Div. of Environ. Chem. Prepr. 33, 117(1993).
1. "Incorporating Computational Science Tools and Techniques into Undergraduate Courses," First Look Workshop at Universidad del Sagrado
Corazón in Puerto Rico, Sponsored by NSF, Santurce, P.R., Jan., 2004.
2. "Proposal Preparation Tips," Sponsored by Grad School/UIR, University of Wisconsin-Madison, Madison, WI, 2002.
3. "Hirschfelder Lectures," Sponsored by TCI and Department of Chemistry University of Wisconsin-Madison, Madison, WI, Oct. 2001.
1. Ab intio Calculation of Raman Spectra and Depolarization Ratios of 2,4-DNT, 2,6-DNT and 2,4,6-TNT, J. Castillo-Chará and S. P.
Hernández, Proceedings of SPIE.