Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlations. - Ujjal Das; Krishnan Raghavachari (J. Comput. Chem., 2009)

Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost. - Arkajyoti Sengupta; Raghunath O. Ramabhadran; Krishnan Raghavachari (J. Comput. Chem., 2016)

Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method. - Bishnu Thapa; Krishnan Raghavachari (J. Chem. Inf. Model., 2019)

Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method. - Bishnu Thapa; Jon Erickson; Krishnan Raghavachari (J. Chem. Inf. Model., 2020)

Electrostatically embedded molecules-in-molecules approach and its application to molecular clusters. - Vikrant Tripathy; Arjun Saha; Krishnan Raghavachari (J. Comput. Chem., 2021)

Leveraging DFT and Molecular Fragmentation for Chemically Accurate pKa Prediction Using Machine Learning. - Alec J. Sanchez; Sarah Maier; Krishnan Raghavachari (J. Chem. Inf. Model., 2024)