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Professor, Computational Quantum Chemistry, Physical Chemistry, Materials Chemistry,
Indiana University (Bloomington, IN)
Ph.D., Carnegie-Mellon University
M.Sc., Indian Institute of Technology, Madras (India)
B.Sc., Madras University, Madras (India)
Contributions to Gaussian:
Methods for thermochemistry including G1, G2, G3, G4, and CBS; Post-SCF method development including CCD, QCISD, QCISD(T) and CCSD(T); Derivative methods including early implementations of HF 2nd derivatives and MP2 and CISD gradients; CIS(D) for excited states, ONIOM QM/QM with electronic embedding, ONIOM-CT.
Research Interests
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.
- H. P. Hratchian, A. V. Krukau, P. V. Parandekar, M. J. Frisch, and K. Raghavachari, “QM/QM Electronic Embedding using Electronic Densities within an ONIOM Framework: Energies and Analytic Gradients”, with , J. Chem. Phys. 135 (2011) 014105. [Erratum: 136 (2012) 019902]
- R. O. Ramabhadran, and K. Raghavachari, “Theoretical Thermochemistry for Organic Molecules: Development of the generalized Connectivity Based Hierarchy (CBH)”, J. Chem. Theory Comp. 7 (2011) 2094-2103.
- R. O. Ramabhadran, N. J. Mayhall, and K. Raghavachari, “Proton Hop Paving the Way for Hydroxyl Migration: Theoretical Elucidation of Fluxionality in Transition-Metal Oxide Clusters”, with J. Phys. Chem. Lett. 1 (2010) 3066-3071.
- N. J. Mayhall, K. Raghavachari, “Charge Transfer Across ONIOM Boundaries: The Impact of Model System Preparation”, J. Chem. Theory Comp. 6 (2010) 3131-3136.
- H. P. Hratchian, P. V. Parandekar, K. Raghavachari, M. J. Frisch, and T. Vreven, “QM/QM Electronic Embedding using Mulliken Atomic Charges. Energies and Gradients in an ONIOM Framework”, J. Chem. Phys. 128 (2008) 034107.
- L. A. Curtiss, P. C. Redfern, and K. Raghavachari, “Gaussian-4 Theory”, J. Chem. Phys. 126 (2007) 084108.
- K. Raghavachari, D. Ricci, and G. Pacchioni, “Optical properties of point defects in SiO2 from time-dependent density functional theory,” J. Chem. Phys. 116 (2002) 825.
- M. K. Weldon, K. T. Queeney, A. B. Gurevich, B. B. Stefanov, Y. J. Chabal, and K. Raghavachari, “Si-H bending modes as a probe of local chemical structure: thermal and chemical routes to decomposition of H2O on Si(100)-(2×1),” J. Chem. Phys. 113 (2000) 2440.
- L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, “Gaussian-3 (G3) theory for molecules containing first and second-row atoms,” J. Chem. Phys. 109 (1998) 7764.
- K. Raghavachari, J. B. Anderson, “Electron correlation effects in molecules,” J. Phys. Chem. 100 (1996) 12960.
- K. Raghavachari, C. M. Rohlfing, “Isomers of C78: competition between electronic and steric factors,” Chem. Phys. Lett. 208 (1993) 436.
Last update: 10 February 2023