Microsolvation is of paramount importance in various phenomena of physical chemistry and
biological systems. Structural diversity of chemical clusters in different environmental …

Although molecular dynamics simulations have become a useful tool in essentially all fields
of chemistry, condensed matter physics, materials science, and biology, there is still a large …

Conspectus Despite great advances in molecular dynamics simulations, there remain large
gaps between the simulations and experimental observations in terms of the time and length …

The ultrafast proton transfer dynamics of homogeneous formic acid clusters (FA) n, n< 10,
are investigated with femtosecond time-resolved mass spectrometry. We monitor the proton …

Membrane distillation (MD) is emerging as an important desalination technology that can
operate at relatively low temperatures and can handle high salt concentrations. In this …

A comprehensive genetic algorithm is used to perform a global search for Cl−(H 2 O) 1–9
and NaCl (H 2 O) 1–9. The structural optimization, energy calculations, vibrational …

Solvation of salts in water is a fundamental physical chemical process, but the underlying
mechanism remains unclear. We investigated the contact ion pair (CIP) to solvent-separated …

Recycling lithium from electronic waste is the focus of current research on waste treatment
and resource utilization, and environmentally friendly supercritical water technology is an …

Accelerated Molecular Dynamics (aMD) is a promising enhanced sampling method to
explore the conformational space of biomolecules. However, the large statistical noise in …

With the fast development of computation techniques, molecular dynamics (MD) simulations
are becoming increasingly important in molecular studies. Numerous enhanced sampling …