Quantum chemical bonding descriptors have recently been utilized to design materials with
tailored properties. Their usage to facilitate a quantitative description of bonding in …

This is a review of atomic pair distribution function (PDF) analysis as applied to the study of
molecular materials. The PDF method is a powerful approach to study short-and …

Cellular solids (eg, foams and honeycombs) are widely found in natural and engineering
systems because of their high mechanical efficiency and tailorable properties. While these …

Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …

A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron
Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the …

We present critic 2, a program for the analysis of quantum-mechanical atomic and molecular
interactions in periodic solids. This code, a greatly improved version of the previous critic …

A novel definition for the hydrogen bond is recommended here. It takes into account the
theoretical and experimental knowledge acquired over the past century. This definition …

Hydrogen bonding is an important interaction playing a key role in chemical, physical, and
biochemical processes. 1-4 One can mention numerous examples such as the role of …

The term “hydrogen bond” has been used in the literature for nearly a century now. While its
importance has been realized by physicists, chemists, biologists, and material scientists …

The hydrogen bond is the most important of all directional intermolecular interactions. It is
operative in determining molecular conformation, molecular aggregation, and the function of …