Krishnan Raghavachari, PhD

Affiliations: 
Indiana University, Bloomington, Bloomington, IN, United States 
Google:
"http://raghavachari.chem.indiana.edu/"
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Publications

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Thapa B, Erickson J, Raghavachari K. (2020) Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Information and Modeling
Noffke BW, Beckett D, Li LS, et al. (2020) Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Theory and Computation
Maier S, Thapa B, Raghavachari K. (2020) G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation. Physical Chemistry Chemical Physics : Pccp
Mason JL, Gupta AK, McMahon AJ, et al. (2020) The striking influence of oxophilicity differences in heterometallic Mo-Mn oxide cluster reactions with water. The Journal of Chemical Physics. 152: 054301
VanDenburgh KL, Liu Y, Sadhukhan T, et al. (2019) Organic and biomolecular chemistry multi-state amine sensing by electron transfers in a BODIPY probe. Organic & Biomolecular Chemistry
Sadhukhan T, Beckett D, Thapa B, et al. (2019) Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: an Assessment of the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Theory and Computation
Thapa B, Raghavachari K. (2019) Accurate p Evaluations for Complex Bio-Organic Molecules in Aqueous Media. Journal of Chemical Theory and Computation
Gupta AK, Topolski JE, Nickson KA, et al. (2019) Mo Insertion into the H Bond in MoS + H Reactions. The Journal of Physical Chemistry. A
Thapa B, Raghavachari K. (2019) Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Information and Modeling
Chan B, Karton A, Raghavachari K. (2019) G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon. Journal of Chemical Theory and Computation
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