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RESEARCH
INTERESTS:
Computational and Theoretical Chemistry:
Computational Studies
Method Development
Software Implementation
Continuum Solvation Models
Teaching
Responsibilities:
Physical Chemistry
Laboratory Instructor
2.228 Physical Chemistry: Microscopic Descriptions of
Matter
2.229
Chemical Energetics and Dynamics: Macroscopic Descriptions
2.336
Elementary Quantum Chemistry and Molecular Bonding
2.337 Symmetry, Spectroscopy and Structure
Publications:
Pye, C.C.; Xidos, J.D.; Burnell, D.J.; Poirier, R.A. "An
ab initio study of conformations and IR spectra of 5-substituted
1,3-cyclopentadienes", Can. J. Chem. 2003, 81(1), 14-30.
Thompson, J.D.; Xidos, J.D.; Sonbuchner, T.M.; Cramer, C.J.;
Truhlar, D.G. "More reliable partial atomic charges
when using diffuse basis sets", PhysChemComm 2002,
117-134.
Winget, P.; Thompson, J.D.; Xidos, J.D.; Cramer, C.J.; Truhlar,
D.G. "Charge Model 3: A Class IV Charge Model Based
on Hybrid Density Functional Theory with Variable Exchange",
J. Phys. Chem. A2002, 106(44), 10707-10717.
Pratt, L.M.; Ramachandran, B.; Xidos, J.D.; Cramer, C.J.;
Truhlar, D.G. "Structures and Aggregation States of
Fluoromethyllithium and Chloromethyllithium Carbenoids in
the Gas Phase and in Ethereal Solvent", J. Org. Chem.
2002, 67(22), 7607-7612.
Xidos,
James D.; Gosse, Tammy L.; Burke, E. Diane; Poirier, Raymond
A.; Burnell, D. Jean. "Endo-Exo and Facial Stereoselectivity
in the Diels-Alder Reactions of 3-Substituted Cyclopropenes
with Butadiene", J. Am. Chem. Soc. 2001, 123(23), 5482-5488.
Xidos, J.D.; Poirier, R.A.; Burnell, D.J. "A computational
examination of Diels-Alder reactions with 1,3-cyclopentadienes
bearing anionic and cationic substituents at C-5",
Tetrahedron Lett. 2000, 41(7), 995-998.
Xidos, J.D.; Poirier, R.A.; Pye, C.C.; Burnell, D.J. "An
ab initio study of facial selectivity in the Diels-Alder
reaction", J. Org. Chem. 1998, 63(1), 105-112.
Pye,
C.C.; Xidos, J.D.; Poirier, R.A.; Burnell, D.J. "Examination
of the Valence Tautomers Benzene Oxide and Oxepin and Two
Derivative Systems by ab Initio Methods", J. Phys.
Chem. A 1997, 101(18), 3371-3376.
Poirier,
R.A.; Pye, C.C.; Xidos, J.D.; Burnell, D.J. "Origin
of Facial Selectivity in the Diels-Alder Reactions of 5-Substituted
1,3-Cyclopentadienes", J. Org. Chem. 1995, 60(8), 2328-2329.
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