Raghavachari, Krishnan - Indiana University

研究领域

Physical Chemistry/Materials Chemistry

近期论文

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"Additivity approximations for transition metal compounds", N. J. Mayhall, Larry A. Curtiss, and K. Raghavachari (manuscript in preparation). "Surface Vibrational Frequencies: A Detailed Analysis of the Si–H Vibrations on the Si(111) and Si(100) Surfaces", G. A. Ferguson and K. Raghavachari, J. Chem. Phys. (to be submitted). "Accurate Coupled Cluster Extrapolation using DFT energies", R. O. Ramabhadran and K. Raghavachari, J. Org. Chem. (to be submitted). "Mixed metal sulfides are better than same metal sulfides: Hydrogen elimination from water", A. Saha and K. Raghavachari, J. Phys. Chem. A (to be submitted). "Comparative Study of Water Reactivity to Mo2Oy‾ and W2Oy‾ Clusters: A Combined Experimental and Theoretical Investigation", M. Ray, S. Waller, A. Saha, C. C. Jarrold and K. Raghavachari, J. Chem. Phys. (to be submitted). "Interaction Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Non-Bonded Interactions", B. G. Gamoke, N. J. Mayhall and K. Raghavachari, J. Chem. Theory Comp. (to be submitted). "Generalized Connectivity-Based-Hierarchy: A Computationally Efficient Route for Accurate Prediction of Thermochemical Properties of Biomolecules", A. Sengupta, R. O. Ramabhadran and K. Raghavachari, J. Phys. Chem. B (to be submitted). "Electrocatalytic Oxygen Activation by Carbanion Intermediates of Nitrogen-Doped Graphitic Carbon", Q. Li, B. Noffke, Y. Wang, B. Menezes, D. Peters, K. Raghavachari, L.-S. Li, J. Am. Chem. Soc. (submitted). "An Overlooked yet Ubiquitous Fluoride Congenitor: Binding Bifluoride in Triazolophanes using Computer-Aided Design" R. O. Ramabhadran, Y. Liu, Y. Hua, M. Ciardi, T. Koganti, A. H. Flood and K. Raghavachari, J. Am. Chem. Soc. (submitted). "Reactions of Atomic Hydrogen with the Hydroxide- and Amine-Functionalized Si(100)-2×1 Surface: Accurate Modeling of Hydrogen Abstraction Reactions using DFT", G. A. Ferguson, R. O. Ramabhadran, C. T-L. Than, R. K. Paradise, and K. Raghavachari, J. Phys. Chem. C (submitted). "C vs N: Which End of the Cyanide Anion is a Better Hydrogen Bond Acceptor?", R. O. Ramabhadran, Y. Hua, A. H. Flood and K. Raghavachari, J. Phys. Chem. A (submitted). "Electrochemical Reduction of 2-Chloro-N-phenylacetamides at Carbon and Silver Cathodes in Dimethylformamide", E. Pasciak, A. Sengupta, M. Mubarak, K. Raghavachari, D. Peters, Electrochim. Acta (submitted). "Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters", A. Saha and K. Raghavachari, J. Chem. Theory Comput. 10, 58-67 (2014). "Reprint of: A Fifth-Order Perturbation Comparison of Electron Correlation Theories", K. Raghavachari, G. W. Trucks, J. A. Pople, M. Head-Gordon, Chem. Phys. Lett. 589, 37-40 (2013). "Historical Perspective on: A Fifth-Order Perturbation Comparison of Electron Correlation Theories [Volume 157, Issue 6, 26 May 1989, Pages 479-483]", K. Raghavachari, Chem. Phys. Lett. 589, 35-36 (2013). "Hydrogen Evolution from Water through Metal Sulfide Reactions", A. Saha and K. Raghavachari, J. Chem. Phys. 139, 204301(1-12) (2013). "New insights on photocatalytic H2 liberation from water using Transition Metal Oxides: A combined Thoeretical and Experimental Study", R. O. Ramabhadran, J. E. Mann, S. E. Waller, D. W. Rothgeb, C. C. Jarrold, and K. Raghavachari, J. Am. Chem. Soc. 135, 17039-17051 (2013). "Divalent Pseudoatoms in Cluster Modeling of Si(100) Surfaces", U. Das, B. C. Gamoke, H. P. Hratchian, and K. Raghavachari, J. Chem. Phys. 139, 164708(1-9) (2013). "Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules using an Automated Thermochemical Hierarchy" R. O. Ramabhadran and K. Raghavachari, J. Chem. Theory Comput. 9, 3986-3994 (2013). "Application of the Generalized Connectivity-Based Hierarchy to Bimonomers: Enthalpies of Formation of Cysteine and Methionine", R. O. Ramabhadran, A. Sengupta and K. Raghavachari, J. Phys. Chem. A 117, 4973-4980 (2013).