Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Low-grade heat (below 200° C) is available in vast quantities from industry, or from standard
roof-top solar thermal collectors. However, the production of electric power from these heat …

A Martini coarse-grained Molecular Dynamics (MD) model for the doped conducting polymer
poly (3, 4-ethylenedioxythiophene)(PEDOT) is developed. The morphology of PEDOT: Tos …

Metal ions are both ubiquitous to and crucial in biology. In classical simulations, they are
typically described as simple van der Waals spheres, making it difficult to provide reliable …

Molecular dynamics simulations have been extensively used to study water-graphene
systems, and the force field parameters are vital for the accuracy of simulation results …

The solvation structure of Zn2+ and Cu2+ in acetonitrile has been determined by a
combined approach using both X-ray absorption near edge structure (XANES) and the …

Thorough understanding of the microscopic organization and dynamics of individual
constituents is a crucial step in the description and the prediction the properties of electrolyte …

Lysyl oxidase (LOX) is a cross-linking enzyme identified 50 years ago, but its 3D structure is
still unknown. We have thus built a 3D model of human LOX by homology modeling using …

Mononuclear polypyridine ruthenium (Ru) complexes can catalyze various reactions,
including water splitting, and can also serve as photosensitizers in solar cells. Despite …

Force-field parameters of the first row transition metals together with a few additional
common elements such as those from the second (Rh, Ru) and third (Hg, Pt) rows of …