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 …

Abstract Modern Density Functional Theory models are now suitable for many molecular
and condensed phase studies. The study of noncovalent interactions, a well‐known …

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 ground states of Br 2 in the
tetrakaidecahedral (T), pentakaidecahedral (P), and hexakaidecahedral clathrate (H) cages …

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 …

This work evaluates the performance of different DFT models in the accurate prediction of
the guest–host intermolecular potentials for the ground and excited states of Br2 in the …

We present a detailed theoretical characterization of the structure and interactions in
dichlorine clathrate hydrate cages. In the case of the dodecahedral cage, there is clear …