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The Journal of Physical Chemistry. A|May 11, 2012
Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methodsRaghunath O Ramabhadran, Krishnan RaghavachariNano Letters|October 13, 2005
Carbon nanotube inner phase chemistry: the Cl- exchange SN2 reactionMathew D Halls, Krishnan RaghavachariJournal of Chemical Theory and Computation|November 24, 2015
Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical HierarchyRaghunath O Ramabhadran, Krishnan RaghavachariJournal of Chemical Theory and Computation|December 1, 2015
Multiple Solutions to the Single-Reference CCSD Equations for NiHNicholas J Mayhall, Krishnan RaghavachariJournal of Chemical Theory and Computation|May 3, 2023
Interpretable Graph-Network-Based Machine Learning Models via Molecular FragmentationEric M Collins, Krishnan RaghavachariAccounts of Chemical Research|November 14, 2014
The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistryRaghunath O Ramabhadran, Krishnan RaghavachariJournal of Chemical Theory and Computation|December 1, 2015
Charge Transfer Across ONIOM QM:QM Boundaries: The Impact of Model System PreparationNicholas J Mayhall, Krishnan RaghavachariThe Journal of Physical Chemistry. A|August 2, 2007
Two methanes are better than one: a density functional theory study of the reactions of Mo2Oy- (y = 2-5) with methaneNicholas J Mayhall, Krishnan RaghavachariJournal of Chemical Theory and Computation|September 13, 2023
MIM-ML: A Novel Quantum Chemical Fragment-Based Random Forest Model for Accurate Prediction of NMR Chemical Shifts of Nucleic AcidsSruthy K Chandy, Krishnan RaghavachariThe Journal of Physical Chemistry. A|August 3, 2021
A Fragmentation-Based Graph Embedding Framework for QM/MLEric M Collins, Krishnan RaghavachariPageof 16