Following the pioneering investigations of Bader on the topology of molecular electron
density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) …

1.1 Objectives A major objective of theoretical and computational chemistry is the calculation
of the energy and properties of molecules, so that chemical reactivity and material properties …

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 …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

Describing, understanding, and designing complex interaction networks within
macromolecular systems remain challenging in modern chemical research. Host–guest …

The accurate and efficient study of the interactions of organic matter with the surface of water
is critical to a wide range of applications. For example, environmental studies have found …

Conspectus Chemistry on the scale of molecular clusters may be dramatically different from
that in the macroscopic bulk. Greater understanding of chemistry in this size regime could …

Electronic structure methods based on low-order “n-body” expansions are an increasingly
popular means to defeat the highly nonlinear scaling of ab initio quantum chemistry …