Understanding the structural dynamics/evolution of catalysts and the related surface
chemistry is essential for establishing structure–catalysis relationships, where spectroscopic …

With the development of pulsed spallation sources of neutrons in recent years has come the
possibility to generate intense beams of higher energy than possible at reactor sources. This …

Relative to the rich library of small-molecule organics, few examples of ordered extended
(ie, nonmolecular) hydrocarbon networks are known. In particular, sp3 bonded, diamond …

This study measured the densities, viscosities, and speeds of sound of mixtures of n-
pentadecane with n-alkylcyclohexanes (methyl-, ethyl-, propyl-, butyl-, pentyl-, hexyl-heptyl …

The structural organization of the first example of a water-based, type V, hydrophobic,
natural deep eutectic solvent (DES) is investigated in this work, exploiting the synergy of X …

Molecular dynamics simulations have been widely applied to understand the effect of
chemical composition on the major physical and mechanical properties and micro-structure …

This work reports on the densities, viscosities, and speeds of sound of 2-component
mixtures of n-tetradecane and n-alkylcyclohexanes (methyl-, ethyl-, propyl-, butyl-, pentyl …

N-Methyl-2-pyrrolidone (NMP) is an exceptional solvent, widely used in industry and for
nanomaterials processing. Yet despite its ubiquity, its liquid structure, which ultimately …

We develop a machine-learning method for coarse-graining condensed-phase molecular
systems using anisotropic particles. The method extends currently available high …

An integrated approach involving Small and Wide Angle X-ray scattering and computational
tools, Molecular Dynamics (MD) and Density Functional Theory (DFT) calculations, was …