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Krishnan Raghavachari |
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Our research group focuses on new developments
in electronic structure theory along with challenging applications to investigate
the structures and properties of molecules and materials. The work is collaborative
and multidisciplinary covering the areas of chemistry, physics, and materials
science.
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"Optical properties of point defects in SiO2 from time-dependent density functional theory," with D. Ricci and G. Pacchioni. J. Chem. Phys., 116, 825 (2002).
"Si-H bending modes as a probe of local chemical structure: thermal and chemical routes to decomposition of H2O on Si(100)-(2x1)," with M. K. Weldon, K. T. Queeney, A. B. Gurevich, B. B. Stefanov, and Y. J. Chabal. J. Chem. Phys., 113, 2440 (2000).
"Gaussian-3 (G3) theory for molecules containing first and second-row atoms," with L. A. Curtiss, P. C. Redfern, V. Rassolov, and J. A. Pople. J. Chem. Phys., 109, 7764 (1998).
"Electron correlation effects in molecules," with J. B. Anderson. J. Phys. Chem., 100, 12960 (1996).
"Isomers of C78: competition between electronic and steric factors," with C. M. Rohlfing. Chem. Phys. Lett., 208, 436 (1993).