The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …

It is now 100 years since Lennard-Jones published his first paper introducing the now
famous potential that bears his name. It is therefore timely to reflect on the many …

Molecular self-organization driven by concerted many-body interactions produces the
ordered structures that define both inanimate and living matter. Here we present an …

Polymer electrolyte membrane fuel cell (PEMFC) has been recognized as a promising zero-
emission power source for portable, mobile and stationary applications. To simultaneously …

Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

Roughly at the time (1987) when the manuscript for the first three chapters of the present
book was completed, several breakthroughs occurred. They had a profound influence on the …

▪ Abstract This article reviews the concepts and methods of transition path sampling. These
methods allow computational studies of rare events without requiring prior knowledge of …

This overview of energy landscapes will focus on some rigorous properties of potential
energy surfaces (PES's), especially the symmetry properties of steepest-descent paths, and …

" Physical phenomena can be modeled at varying degrees of complexity and at different
scales. Multiscale modeling provides a framework, based on fundamental principles, for …