As water needs and shortages increase, so has focus on freeze desalination as a potential
solution to lower cost and more efficient desalination systems. At the molecular level, freeze …

Overbinding of ions is a common and well-known problem in classical molecular dynamics
simulations. One of its main causes is the absence of electronic polarizability in the force …

Aqueous lithium chloride solutions up to very high concentrations were investigated in
classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard …

Electrostatic interactions have a determining role in the conformational and dynamic
behavior of polyelectrolyte molecules. In this study, anionic polyelectrolyte molecules, poly …

We have investigated the usability of three common ionic force fields, the AMBER-99, the
OPLS-AA and the CHARMM-27 parameter sets for simulation of intermediate concentration …

We have systematically examined available molecular dynamics (MD) simulation results for
thermodynamic, dynamic and dielectric properties of water-dimethyl sulfoxide (DMSO) …

The lowest energy structures and relative stabilities of pure and sodium-doped helium
clusters Na+ He n have been determined using DFT calculations. Firstly, a series of DFT …

This lecture aims at advanced (master's, PhD) students in physics, chemistry, physical
chemistry, biochemistry, engineering (and possibly biology) who use, or plan to use …

If complex systems are to be studied in molecular simulation, one usually attempts to
combine existing interaction models in order to describe the new system. This is, however …

Nowadays lot of attention is devoted to a creation of organic materials for medical
applications, in particular for the treatment of bone tissue and the synthesis of implants of the …