Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

We discuss the role coarse-grained models play in the investigation of the structure and
thermodynamics of bilayer membranes, and we place them in the context of alternative …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

Supercapacitors based on nanoporous carbon materials, commonly called electric double-
layer capacitors (EDLCs), have recently attracted considerable attention.[1, 2] Carbon …

In this paper we present a parallel adaptation of a highly efficient coupled-cluster algorithm
for calculating coupled-cluster singles and doubles (CCSD) and coupled-cluster singles and …

Formation and migration of hole polarons in bulk rutile and anatase TiO2 were modeled
using density functional theory (DFT) combined with the Marcus/Holstein theory of …

Recent advances in computational methods for searching for the most stable structures of
alloy nanoparticles are reviewed. A methodology based on extensive global optimization …

Lignin is an abundant natural resource that is a potential source of valuable chemicals.
Improved understanding of the pyrolysis of lignin occurs through the study of model …

The structures and vibrational frequencies of UO2 (H2O) 42+ and UO2 (H2O) 52+ have
been calculated using density functional theory and are in reasonable agreement with …

Classical chemical dynamics simulations of post-transition state dynamics are reviewed.
Most of the simulations involve direct dynamics for which the potential energy and gradient …