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Journal of Chemical Theory and Computation|July 18, 2020
Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine LearningEric M Collins, Krishnan RaghavachariJournal of Chemical Theory and Computation|January 11, 2023
Accurate and Cost-Effective NMR Chemical Shift Predictions for Nucleic Acids Using a Molecules-in-Molecules Fragmentation-Based MethodSruthy K Chandy, Krishnan RaghavachariThe Journal of Chemical Physics|October 25, 2006
The emergence of collective vibrations in cluster models: quantum chemical study of the methyl-terminated Si(111) surfaceGlen Allen Ferguson, Krishnan RaghavachariThe Journal of Chemical Physics|November 27, 2007
Collective vibrations in cluster models for semiconductor surfaces: vibrational spectra of acetylenyl and methylacetylenyl functionalized Si(111)Glen Allen Ferguson, Krishnan RaghavachariThe Journal of Physical Chemistry. A|December 28, 2023
Vibrational Analysis of Constrained Molecular SystemsAnkur K Gupta, Krishnan RaghavachariJournal of Chemical Theory and Computation|November 24, 2015
Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent MoleculesNicholas J Mayhall, Krishnan RaghavachariJournal of Chemical Theory and Computation|November 27, 2015
Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and MaterialsNicholas J Mayhall, Krishnan RaghavachariJournal of Chemical Theory and Computation|November 26, 2015
Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based HierarchyRaghunath O Ramabhadran, Krishnan RaghavachariPhysical Chemistry Chemical Physics : PCCP|February 14, 2020
G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellationSarah Maier, Bishnu Thapa, Krishnan RaghavachariJournal of Chemical Theory and Computation|July 10, 2019
G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to RadonBun Chan, Amir Karton, Krishnan RaghavachariPageof 16