Connectivity Based Hierarchy (CBH) is an error cancelation fragmentation scheme constructed from a hierarchy of atom- and bond-centric reactions, each offering a better model of the local chemical environment. CBH has be used to predict chemically accurate (1 kcal/mol) thermodynamic properties of complex organic and biomolecules. Examples of the applications of CBH include (1) energies of complex organic rearrangement reactions, (2) bond energies of biofuel molecules, (3) redox potentials in solution, (4) pKa predictions in the aqueous medium, and (5) theoretical thermochemistry combining CBH with machine learning.
Recent Publications:
"Approaching Coupled Cluster Accuracy with Density Functional Theory using the Generalized Connectivity-Based Hierarchy”, K. Raghavachari, S. Maier, E. M. Collins, S. Debnath and A. Sengupta, J. Chem. Theory Comput. 19, 3763–3778 (2023). https://doi.org/10.1021/acs.jctc.3c00301
"Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-cancellation, and Machine Learning”, E. M. Collins and K. Raghavachari, J. Chem. Theory Comput. 16, 4938-4950 (2020). https://dx.doi.org/10.1021/acs.jctc.0c00236
"G4 Accuracy at DFT Cost: Unlocking Accurate Redox Potentials for Organic Molecules using Systematic Error Cancellation”, S. Maier, B. Thapa, and K. Raghavachari, Phys. Chem. Chem. Phys. 2 2, 4439-4452 (2020). https://doi.org/10.1039/c9cp06622e (Selected as a 2020 PCCP Hot Article).
“Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based Hierarchy (CBH)”, E. Collins, A. Sengupta, D. AbuSalim and K. Raghavachari, J. Phys. Chem. A 122, 1807-1812 (2018). https://dx.doi.org/10.1021/acs.jpca.7b12202
"Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous Media”, B. Thapa and K. Raghavachari, J. Chem. Theory Comput. 15, 6025-6035 (2019) https://doi.org/10.1021/acs.jctc.9 b00606
