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 GroundVibrational 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. TheStructure 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. 34, 131(1994).


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."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 of2,4,6-TNT, " Proceedings of SPIE,

    Orlando,FL, 2004.


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 and2,6-DNT their Interactions with Sand Particles,"Proceedings of

    SPIE, Orlando, FL, 2004.


6. "Fundamentals of Chemical Kinetics and its Relevance in Chemistry and Biology, "Texas A&M International University, Laredo, TX, May 13,    



7. "Ab initio Calculation of Ro-vibrational Energy Levels and Dynamics of van der Waals Complexes", Pace University-Westchester, Pleasantville,

    NY, April 23, 2003.


8. "Theoretical Investigations of the Ro-Vibrational Dynamics of the (HBr)2,"Southwest Theoretical Chemistry Conference, Texas A&M University,

    College Station, TX, November 2000.


9. "Cooperative Phenomena in Hydrogen Bonding, " Texas A&M University, Department of Chemistry, January 25, 1999.


10. XVIII Senior Technical Meeting American Chemical Society Puerto Rico Section (Aguadilla, Puerto Rico) 1994.




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.