This Perspective reviews connectivity-based hierarchy (CBH), a systematic hierarchy of error-
cancellation schemes developed in our group with the goal of achieving chemical accuracy …

We present a generalization of the connectivity-based hierarchy (CBH) of isodesmic-based
correction schemes to a multilayered fragmentation platform for overall cost reduction while …

Bond separation reaction (BSR) is an effective scheme to derive reliable thermochemical
properties by systematic error cancellation, while some challenges exist before its wide …

We introduce a new fragmentation-based molecular representation framework “FragGraph”
for QM/ML methods involving embedding fragment-wise fingerprints onto molecular graphs …

Recent advances in theoretical thermochemistry have allowed the study of small organic
and bio-organic molecules with high accuracy. However, applications to larger molecules …

While accurate wave function theories like CCSD (T) are capable of modeling molecular
chemical processes, the associated steep computational scaling renders them intractable for …

Highlights•Bond dissociation energies (BDEs) of 46 different bonds, spanning across
various PFAS, are computed using the G4 method.•A new connectivity-based hierarchy …

The empirical linear scaling dependencies between the literature (ΔrHo (Xn, TAB)) and the
calculated (ΔrHo ((Xn) i, CALC)) values of atomization of 31 reference aromatic and related …

We present a quantum mechanical/machine learning (ML) framework based on random
forest to accurately predict the p K as of complex organic molecules using inexpensive …

The redox potential is a powerful thermodynamic and kinetic tool used to predict numerous
chemical and biochemical mechanisms. However, despite the improving predictive power of …