Raghunath O. Ramabhadran, Ph.D.

Affiliations: 
2014 Chemistry Indiana University, Bloomington, Bloomington, IN, United States 
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"Raghunath Ramabhadran"
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Krishnan Raghavachari grad student 2014 Indiana University
 (New developments in theoretical thermochemistry and electronic structure applications in supramolecular chemistry and cluster science.)
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Publications

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Sengupta A, Ramabhadran RO, Raghavachari K. (2015) Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost. Journal of Computational Chemistry
Narayan AR, Jiménez-Osés G, Liu P, et al. (2015) Enzymatic hydroxylation of an unactivated methylene C-H bond guided by molecular dynamics simulations. Nature Chemistry. 7: 653-60
Ramabhadran RO, Raghavachari K. (2014) The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry. Accounts of Chemical Research. 47: 3596-604
Michaudel Q, Journot G, Regueiro-Ren A, et al. (2014) Improving physical properties via C-H oxidation: chemical and enzymatic approaches. Angewandte Chemie (International Ed. in English). 53: 12091-6
Sengupta A, Ramabhadran RO, Raghavachari K. (2014) Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy. The Journal of Physical Chemistry. B. 118: 9631-43
Ramabhadran RO, Hua Y, Flood AH, et al. (2014) C vs N: which end of the cyanide anion is a better hydrogen bond acceptor? The Journal of Physical Chemistry. A. 118: 7418-23
Ramabhadran RO, Liu Y, Hua Y, et al. (2014) An overlooked yet ubiquitous fluoride congenitor: binding bifluoride in triazolophanes using computer-aided design. Journal of the American Chemical Society. 136: 5078-89
Ferguson GA, Ramabhadran RO, Than CTL, et al. (2014) Reactions of atomic hydrogen with the hydroxide- and amine-functionalized Si(100)-2×1 surfaces: Accurate modeling of hydrogen abstraction reactions using density functional theory Journal of Physical Chemistry C. 118: 8379-8386
Ramabhadran RO, Raghavachari K. (2013) Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy. Journal of Chemical Theory and Computation. 9: 3986-94
Ramabhadran RO, Mann JE, Waller SE, et al. (2013) New insights on photocatalytic H2 liberation from water using transition-metal oxides: lessons from cluster models of molybdenum and tungsten oxides. Journal of the American Chemical Society. 135: 17039-51
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