The noncovalent interactions (NCIs) are omnipresent in chemistry, physics, and biology. The
study of such interactions offers insights into various physicochemical phenomena. Some …

Hydrogen bonds (HBs) play a crucial role in many physicochemical and biological
processes. Theoretical methods can reliably estimate the intermolecular HB energies …

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 …

Electronic structure calculations on enzymes require hundreds of atoms to obtain converged
results, but fragment-based approximations offer a cost-effective solution. We present …

Fragmentation-based (FB) methods have been developed for enabling ab initio calculations
on large molecules and clusters. However, a well-benchmarked FB-based utility, for …

The fast and reliable determination of wave functions and electron densities of
macromolecules has been one of the goals of theoretical chemistry for a long time, and in …

Pair interaction energy decomposition analysis in the fragment molecular orbital (FMO)
method is extended to treat density functional theory (DFT) and density-functional tight …

A procedure, derived from the fragmentation‐based molecular tailoring approach (MTA), has
been proposed and extensively applied by Deshmukh and Gadre for directly estimating the …

Based on induced solvent charges, a new model of solvent screening is developed in the
framework of the fragment molecular orbital combined with the polarizable continuum …

Because of the size of polypeptides and proteins, the quantum-chemical prediction of their
vibrational spectra presents an exceptionally challenging task. Here, we address one of …