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 properties of liquid water are intimately related to the H-bond network among the
individual water molecules. Utilizing vibrational spectroscopy and modeling water with DFT …

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 …

Theoretical studies of hydrogen-bonding based on cluster models tend to overlook the
peripheral monomers which are influential. By revisiting thirteen hydrogen-bonded …

Recently, we have developed and tested a method, based on the molecular tailoring
approach (MTA-based) to directly estimate the individual hydrogen bond (HB) energies in …

The present work reports the calculation of vibrational infrared (IR) and Raman spectra of
large molecular systems employing molecular tailoring approach (MTA). Further, it extends …

Owing to the steep scaling behavior, highly accurate CCSD (T) calculations, the
contemporary gold standard of quantum chemistry, are prohibitively difficult for moderate …

We demonstrate a cost‐effective alternative employing the fragment‐based molecular
tailoring approach (MTA) for building the potential energy surface (PES) for two dipeptides …

This work reports the development of an algorithm for rapid and efficient evaluation of
energy gradients for large molecular clusters employing correlated methods viz. second …

We propose a procedure, within the many-body analysis (MBA) framework, for an economic
yet accurate estimation of the correlated method-based energies of large molecular clusters …