Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful
numerical experiment for predicting intermolecular interaction energies. However, no …

Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

The many-body expansion lies at the heart of numerous fragment-based methods that are
intended to sidestep the nonlinear scaling of ab initio quantum chemistry, making electronic …

We assess the performance of 7 pairwise additive (TIP3P, TIP4P, TIP4P-ice, TIP5P, OPC,
SPC, SPC/E) and 8 families of many-body potentials (q-AQUA, HIPPO, AMOEBA, EFP, TTM …

Interaction analysis techniques, including the many-body expansion (MBE), symmetry-
adapted perturbation theory, and energy decomposition analysis, allow for an intuitive …

We revisit the many-body expansion (MBE) for water–water interactions by examining the
effects of the basis set, including those resulting from the basis set superposition error …

Given the piecewise approach to modeling intermolecular interactions for force fields, they
can be difficult to parametrize since they are fit to data like total energies that only indirectly …

Advanced potential energy surfaces are defined as theoretical models that explicitly include
many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm …

Molecular simulations of water using classical, molecular mechanic potential energy
functions have enjoyed a 50‐year history of development, and much has been learned …