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 …

Vibrational spectroscopy is an essential tool in chemical analyses, biological assays, and
studies of functional materials. Over the past decade, various coherent nonlinear vibrational …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

Water is, of course, a fascinating and important substance. For such a simple molecule, its
condensed phase properties are surprisingly complex. Here we might mention the many …

We present an overview of recent static and time-resolved vibrational spectroscopic studies
of liquid water from ambient conditions to the supercooled state, as well as of crystalline and …

X-ray and neutron diffractions, vibrational spectroscopy, and x-ray Raman scattering and
absorption experiments on water are often interpreted in terms of hydrogen bonding. To this …

IR and Raman (parallel-and perpendicular-polarized) spectra in the OH stretch region for
liquid water were measured some years ago, but their interpretation is still controversial. In …

From a glass of water to glaciers in Antarctica, water–air and ice–air interfaces are abundant
on Earth. Molecular-level structure and dynamics at these interfaces are key for …

The air–water interface is perhaps the most common liquid interface. It covers more than 70
per cent of the Earth's surface and strongly affects atmospheric, aerosol and environmental …

Ultrafast two-dimensional infrared (2D-IR) vibrational echo spectroscopy can probe
structural dynamics under thermal equilibrium conditions on time scales ranging from …