Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …

The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

Starting from the question of why dielectric continuum models give a fairly good description
of molecules in water and some other solvents, a totally new approach for the calculation of …

The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

Aqueous ion-containing interfaces are ubiquitous and play a key role in a plethora of
physical, chemical, atmospheric, and biological processes, from which we mention just a few …

Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …

A new method for dividing a crystalline electron distribution into molecular fragments is
proposed, based on Hirshfeld's partitioning scheme. Unlike other approaches, the method …

This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …

How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …