Computational & Quantum Chemistry: Developments and Applications in Inorganic, Organic and Physical chemistry.
Alison, R. H. Narayan, Gonzalo Jimenez-Oses, Peng Liu, Solymer Negretti, Wanxiang Zhao, Michael. M. Gilbert, Raghunath O. Ramabhadran, Lawrence R. Furan, Zhe Li, Yun-Fang Yang, Michael M. Gilbert, Larrissa M. Podust, John Montgomery, Kendall N. Houk, David H. Sherman, "Enzymatic Hydroxylation of an Unactivated Methylene CH Bond Guided by Molecular Dynamics Simulations", Nature Chemistry 7, 653-660 (2015).
Raghunath O. Ramabhadran, Krishnan Raghavachari, "The Successful Merger of Theoretical Thermochemistry and Fragment-Based Methods in Quantum Chemistry", Accounts of Chemical Research 47, 3596-3604 (2014).
Raghunath O. Ramabhadran, Yun Liu, Yuran Hua, Moira Ciardi, Amar H. Flood, Krishnan Raghavachari, "An Overlooked yet Ubiquitous Bifluoride Congenitor: Binding Bifluoride in Triazolophanes using Computer-Aided Design", Journal of the American Chemical Society 136, 5078-5089 (2014).
Raghunath O. Ramabhadran, Jennifer E. Mann, Sarah E. Waller, David W. Rothgeb, Caroline C. Jarrold, Krishnan Raghavachari, "New Insights on Photocatalytic H2 Liberation from Water Using Transition Metal oxides: Lessons from Cluster Models", Journal of The American Chemical Society 135, 17039-17051 (2013).
Raghunath O. Ramabhadran, Krishnan Raghavachari, "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, 3986-3994 (2013).