โ Scribed by Kritsana P. Sagarik; Reinhart Ahlrichs
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Detailed solvation properties of an ammonium ion in polarizable water as a function of the number of water molecules are studied. Extensive molecular dynamics simulations are carried out to compute successive binding enthalpies of the ionic clusters, solvation enthalpies, and structural properties o
## Abstract A polarizable model for simulation of liquid methanol, compatible with the COS/G2 water model, has been developed using the ChargeโonโSpring (COS) technique. The model consists of three point charges, with one polarizable center on the oxygen atom. The LennardโJones parameters on the ox
The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures
## Abstract In recent years, allโatom and coarseโgrained models have been developed andapplied to simulations of micelles and biological membranes. Here, we explorethe question of whether a combined allโatom representation of surfactantmolecules and continuum description of solvent based on the gen