The quantum topological energy partitioning method Interacting Quantum Atoms (IQA) has
been applied for over a decade resulting in an enlightening analysis of a variety of systems …

About half a century after its little-known beginnings, the quantum topological approach
called QTAIM has grown into a widespread, but still not mainstream, methodology of …

We present a machine learning approach to automated force field development in
dissipative particle dynamics (DPD). The approach employs Bayesian optimization to …

Abstract Machine-learned computational chemistry has led to a paradoxical situation in
which molecular properties can be accurately predicted, but they are difficult to interpret …

Machine learning methods have enabled the low-cost evaluation of molecular properties
such as energy at an unprecedented scale. While many of such applications have focused …

Energy profiles of seven halogen-bonded complexes were analysed with the topological
energy partitioning called Interacting Quantum Atoms (IQA) at MP4 (SDQ)/6–31+ G (2d, 2p) …

High‐level G4 calculations show that the strength of chalcogen interactions is enhanced
dramatically if chalcogen compounds simultaneously form alkaline‐earth bonds. This …

The interacting quantum atoms (IQA) method offers a rigorous and minimal route to calculate
atomic electron correlation energies from the two-particle density matrix (2PDM). The price …

When electronic correlation energy is partitioned topologically, a detailed picture of its
distribution emerges, both within atoms and between any two atoms. This methodology …

We strongly advocate distinguishing cooperativity from cooperativity‐induced effects. From
the MOW e D‐based approach, the origin of all‐body cooperativity is synonymous with …