Parents

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John Anthony Pople grad student 1981 Carnegie Mellon
 (Electron correlation theories and their application to the study of carbocations)

Collaborators

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Yun Liu collaborator 2011- Indiana University
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Publications

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Gupta AK, Gamoke BC, Raghavachari K. (2021) Interaction-Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Specific Nonbonded Interactions. The Journal of Physical Chemistry. A
Tripathy V, Saha A, Raghavachari K. (2021) Electrostatically embedded molecules-in-molecules approach and its application to molecular clusters. Journal of Computational Chemistry
Huang H, Huang C, Liang C, et al. (2021) In-vitro and In-vivo Photo-catalytic Cancer Therapy with Bio-compatible Iridium(III) Photo-catalysts. Angewandte Chemie (International Ed. in English)
Chandy SK, Thapa B, Raghavachari K. (2020) Accurate and cost-effective NMR chemical shift predictions for proteins using a molecules-in-molecules fragmentation-based method. Physical Chemistry Chemical Physics : Pccp
Hosseini S, Thapa B, Medeiros MJ, et al. (2020) Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application. The Journal of Organic Chemistry
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
Benson CR, Kacenauskaite L, VanDenburgh KL, et al. (2020) Plug-and-Play Optical Materials from Fluorescent Dyes and Macrocycles Chem. 6: 1978-1997
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