Krishnan Raghavachari obtained his B.Sc. degree in 1973 from Madras University and his M.Sc. degree from Indian Institute of Technology, Madras in 1975. He then moved to Carnegie-Mellon University to work with legendary Professor John. A. Pople and earned his Ph.D. degree in 1981. He joined Bell Laboratories as a research scientist in 1981 and later received the Distinguished Researcher Award at Bell Laboratories in 1987. He joined Indiana University as a Professor of Chemistry in 2002.
Prof. Raghavachari is perhaps best known for his work on the development and applications of electron correlation techniques in computational quantum chemistry. His work covers a broad spectrum of problems ranging from chemical bonding in small clusters to computational investigations of semiconductor and nanoscale materials. Most recently, his group is also focused on the development of the new electronic embedding methods in quantum chemistry and the development of accurate methods for theoretical thermochemistry.
Prof. Raghavachari became a Fellow of the American Physical Society in 2001. In 2006, he served as the chair of the Theoretical Chemistry subdivision of the American Chemical Society. He serves on the advisory editorial board of the Journal of Computational Chemistry. He was recently elected as a Fellow of the Royal Society of Chemistry in 2008.
Our research focuses on new developments in electronic structure theory along with challenging applications to investigate structures, chemistry, mechanisms, and properties of molecules and materials. Our work is collaborative and multidisciplinary, covering the areas of chemistry, physics, and materials science. Our research covers a broad spectrum of problems ranging from chemical bonding in small clusters to computational investigations of semiconductor and nanoscale materials.
Development of new methods in computational quantum chemistry. Electron correlation methods such as augmented coupled cluster theory have been developed to provide an accurate description of chemical bonding in molecules. Recent work has focused on developing composite models for accurate theoretical thermochemistry using traditional ab initio techniques as well as hybrid density functional methods. Extensions to heavier elements and development of new approaches applicable for larger molecules are active current topics.
Molecular applications. Innovative applications involving the structures, binding energies, vibrational and electronic spectra, and chemical reactivities of a wide variety of molecular systems are performed in our research group. Particular emphasis is placed on the prediction of structures and spectroscopic properties of novel species such as clusters. For example, the study of carbon clusters and fullerenes has been an ongoing active research area.
Materials applications. A particularly active research area concerns the development and application of cluster-based approaches to investigate the reactive chemistry of materials and surfaces. Many of these studies are carried out in close collaboration with experimental spectroscopic studies. For example, our investigations have unraveled the detailed mechanism of silicon oxidation including the identification of several key intermediates. Current emphasis is on designing embedding techniques to investigate chemical reactions in a variety of materials involving covalent, dative, and metallic bonding. Initial focus will be on understanding reactive processes such as chemical vapor deposition on semiconductor surfaces.
Schematic view of water molecules approaching a reconstructed Si(100)-2x1 surface.
1) "Towards Accurate Thermochemical Models for Transition Metals. G3Large Basis Sets for Atoms Sc-Zn", N. J. Mayhall, K. Raghavachari, P. C. Redfern, L. A. Curtiss, and V. Rassolov, J. Chem. Phys. 128, 144122 (2008).
2) "Electronic and vibrational analysis of porphyrazine liquid-crystalline structure: Toward photochemical phase switching", D. F. Dye, K. Raghavachari, J. M. Zaleski, Inorg. Chim. Acta 361, 1177 (2008).
3) "In-rich Surface Growth on P-rich InP(001) (2×1) Surface: Structural and Mechanistic Study", I. Bandyopadhyay and K. Raghavachari, J. Phys. Chem. C 112, 6022 (2008).
4) "QM/QM Electronic Embedding using Mulliken Atomic Charges. Energies and Gradients in an ONIOM Framework", H. P. Hratchian, P. V. Parandekar, K. Raghavachari, M. J. Frisch, and T. Vreven, J. Chem. Phys. 128, 034107 (2008).
5) "Adsorbate-surface Phonon Interactions in Deuterium-passivated Si(111)–(1×1)", G. A. Ferguson, K. Raghavachari, David J. Michalak and Yves Chabal, J. Phys. Chem. C 112, 1034 (2008).
6) "Collective Vibrations in Cluster Models for Semiconductor Surfaces: Vibrational Spectra of Acetylenyl and Methylacetylenyl Functionalized Si(111)", G. A. Ferguson and K. Raghavachari, J. Chem. Phys. 127, 194706 (2007).
7) "Interaction of Water, Methanol, and Ammonia with AlxOy-: A Comparative Theoretical Study of Al5O4- vs. Al3O3-", U. Das and K. Raghavachari, J. Chem. Phys. 127, 154310 (2007).
8) "Phosphine Adsorption on the In-rich InP(001) Surface: Evidence of Surface Dative Bonds at Room Temperature", U. Das, K. Raghavachari, R. L. Woo, and R. F. Hicks, Langmuir 23, 10109-10115 (2007).
9) "Gaussian-4 Theory using Reduced Order Perturbation Theory" by L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 127, 124105 (2007).
10) "Two Methanes are Better than One: A Density Functional Theory Study of the Reactions of Mo2Oy- (y = 2– 5) with Methane", N. J. Mayhall and K. Raghavachari, J. Phys. Chem. A 111, 8211-8217 (2007).
11) "Gaussian-4 Theory" by L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 126, 084108 (2007).
12) "Catalytic Reduction of 1-iodooctane by Nickel(I) Salen Electrogenerated at Carbon Cathodes in Dimethylformamide. Effects of Added Proton Donors and a Mechanism involving both Metal- and Ligand-centered One-electron Reduction of Nickel(II) Salen", P. W. Raess, M. S. Mubarak, M. A. Ischay, M. P. Foley, T. B. Jennermann, K. Raghavachari, and D. G. Peters, J. Electroanal. Chem. 603, 124 (2007).
13) "The Emergence of Collective Vibrations in Cluster Models: Quantum Chemical Study of the Methyl-terminated Si(111) Surface", G. A. Ferguson and K. Raghavachari, J. Chem. Phys. B 125, 154708 (2006).
14) "Phosphine and tertiarybutylphosphine adsorption on the indium-rich InP (001)-(2×4) surface" R.L. Woo, U. Das, S.F. Cheng, G. Chen, K. Raghavachari, and R.F. Hicks, Surf. Sci. 600, 4888 (2006).
15) "Addition of NH3 to Al3O3-", R. B. Wyrwas, C. C. Jarrold, U. Das, and K. Raghavachari, J. Chem. Phys. 124, 201101 (2006).
16) "Hydrogen-bonding interactions in peptide nucleic acid and deoxyribonucleic acid: A comparative study", H. E. Herbert, M. D. Halls, H. P. Hratchian, and K. Raghavachari, J. Phys. Chem. B 110, 3336 (2006).
17) "Al-H bond formation in hydrated aluminum oxide cluster anions", U. Das and K. Raghavachari, J. Chem. Phys. 124, 021101 (2006).
18) "Comparison of nickel-group metal cyanides and acetylides and their anions using anion photoelectron spectroscopy and density functional theory calculations", B. Chatterjee, F. Ahu Akin, C. C. Jarrold and K. Raghavachari, J. Phys. Chem. A 109, 6880 (2005).
19) "Hafnium oxide and zirconium oxide atomic layer deposition (ALD): Important precursor side reaction pathways with H/Si(100)-2×1", R. D. Fenno, M. D. Halls, and K. Raghavachari, J. Phys. Chem. B 109, 4969-4976 (2005).
20) "Addition of water to Al5O4? determined by anion photoelectron spectroscopy and density functional theory calculations", U. Das, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. 122, 014313 (2005).
21) "Structures of Mo2Oy? and Mo2Oy via anion photoelectron spectroscopy and DFT calculations", B. L. Yoder, J. T. Maze, K. Raghavachari and C. C. Jarrold, J. Chem. Phys. 122, 094313 (2005).
22) "Probing occupied states of the molecular layer in Au - alkanedithiol - GaAs diodes", J. W. P. Hsu, D. V. Lang, K. W. West, Y. L. Loo, M. D. Halls, and K. Raghavachari, J. Phys. Chem. B 109, 5719-5723 (2005).
23) "Semiconductor surface chemical functionalization for microelectronics applications: Chlorination of hydrogen-passivated (111) silicon surfaces", S. Rivillon, Y. J. Chabal, L. J. Webb, D. J. Michalak, N. S. Lewis, M. D. Halls, and K. Raghavachari, J. Vac. Sci. Tech. 23, 1100 (2005).
24) "G2, G3 and associated quantum chemical models for accurate theoretical thermochemistry", K. Raghavachari and L. A. Curtiss, in Theory and applications of computational chemistry: The first 40 years, C. E. Dykstra, K. S. Kim, G. Frenking, and G. E. Scuseria, Eds., Elsevier Science, Amsterdam (2005), pp 785-812.
25) "Carbon Nanotube Inner Phase Chemistry: The Cl-? Exchange SN2 Reaction", M. D. Halls and K. Raghavachari, Nanolett. 5, 1861 (2005).
26) "Assessment of Gaussian-3 and Density Functional Theories on the G3/05 Test Set of Experimental Energies", L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 123, 124107 (2005).
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