Krishnan Raghavachari


Born April 3, 1953 in Madras, India.

Professor, Department of Chemistry, Indiana University, Bloomington, Indiana, USA.
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Davisson-Germer Prize in Surface Physics, American Physical Society, March 2009; Fellow of the Royal Society of Chemistry, July 2008; Fellow of the American Physical Society, Chemical Physics Division, 2001; “Musulin Lecture” Southern Illinois University, May 2009; “Kilpatrick Lecture” — Illinois Institute of Technology, April 2000; “Coulson Lecture” — University of Georgia, September 1998; Editorial Boards, Journal of Computational Chemistry (2004–2010), Journal of Physical Chemistry (2005–2007), Theoretical Chemistry Accounts (1997–2004). Institute for Scientific Information — Highly Cited Researcher. Citation h-index = 80. Over 40,000 citations.

Author of:

Nearly 300 scientific publications in Chemistry, Physics, and Materials Science.

Important Contributions:

  1. Many important contributions to the development of electron correlation theories including the perturbative CCSD(T) technique in 1989 that is often called “the gold standard of quantum chemistry.” For over 20 years it has been the method of choice for the accurate evaluation of bond energies and properties of molecules.
  2. Developed accurate composite methods for theoretical thermochemistry including the popular Gaussian-n methods (G1, G2, G3, G4). These methods have had an enormous impact and have found widespread applicability to predict the heats of formation of molecules within chemical accuracy (1-2 kcal/mol).
  3. Pioneer in the field of clusters from the mid-1980's including the early work on silicon clusters that showed the power of theory in investigating such unusual structures with predictive accuracy. Investigated a variety of problems on carbon clusters and fullerenes ranging from structures and stabilities of small clusters to the mechanism of superconductivity in alkali-doped fullerenes.
  4. Many significant contributions to the field of surface structures and chemical reactions on semiconductor surfaces including a definitive characterization of hydrogen-terminated silicon surfaces and unraveling the mechanisms of etching and oxidation of silicon surfaces.
  5. Currently developing a hierarchy of QM/QM electronic embedding methods based on the popular ONIOM framework, extension of the Gaussian-n methods for transition metal systems, investigation of metal oxide systems for catalytic applications, and a variety of applications involving surface chemistry and growth.