We present a theoretical characterization of the interaction of Cl 2 and Br 2 in the 5 12 and 5
12 6 2 clathrate cages, respectively, based on energy partitioning analysis and a study of the …

Clathrate hydrate phases of Cl2 and Br2 guest molecules have been known for about 200
years. The crystal structure of these phases was recently re-determined with high accuracy …

Bromine forms a tetragonal clathrate hydrate structure (TS-I) very rarely observed in
clathrate hydrates of other guest substances. The detailed structure, energetics, and …

Principles of molecular dynamics and Monte Carlo simulations, as applies to molecular
simulations of clathrate hydrates, are outlined. Specialized topics, including simulation force …

Clathrate hydrate phases of dihalogen molecules have properties that differ from those of
other guest molecules of similar size. The water oxygen–chlorine distances in the structure I …

The performance of local correlation methods is examined for the interactions present in
clusters of bromine with water where the combined effect of hydrogen bonding (HB) …

The spectroscopic properties of bromine in aqueous systems suggest it can behave as
either hydrophilic or hydrophobic solute. In small water clusters, the halogen bond and the …

The guest-host intermolecular potentials for the valence excited states of Br 2 in the
tetrakaidecahedral (T) and pentakaidecahedral (P) clathrate cages have been calculated …

A variant of the density difference driven optimized embedding potential (DDD-OEP)
method, proposed by Roncero et al.(J. Chem. Phys. 2009, 131, 234110), has been applied …

The clathrate hydrates represent a distinctive, unusual, scientifically significant, and
practically important class of solid state materials. Since their discovery in the early …