The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …

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 …

Fragment-based quantum chemistry methods are a promising route towards massively
parallel electronic structure calculations in large systems. Unfortunately, the literature on this …

We present a new extrapolated fragment-based approach, termed molecules-in-molecules
(MIM), for accurate energy calculations on large molecules. In this method, we use a …

Three exciting new methods that address the accurate prediction of processes and
properties of large molecular systems are discussed. The systematic fragmentation method …

We introduce an implementation of the truncated many-body expansion, MBE (n), in which
the n-body corrections are screened using the effective fragment potential force field, and …

We combine quantum and classical mechanics in a fragment-based many-body interaction
model to predict organic molecular crystal lattice energies. Individual molecules in the …

Significant advances in fragment-based electronic structure methods have created a real
alternative to force-field and density functional techniques in condensed-phase problems …