The strong, specific, and directional halogen bond (XB) is an ideal supramolecular synthon
in crystal engineering, as well as rational catalyst and drug design. These attributes attracted …

Halogen bonds are noncovalent interactions that have been widely used in many fields,
including drug design, crystal engineering, and material sciences. A clear understanding of …

Complexes were formed pairing FX, FHY, FH2Z, and FH3T (X= Cl, Br, I; Y= S, Se, Te; Z= P,
As, Sb; T= Si, Ge, Sn) with NH3 in order to form an A⋯ N noncovalent bond, where A refers …

The lithium complexes [(WCA‐NHC) Li (toluene)] of anionic N‐heterocyclic carbenes with a
weakly coordinating anionic borate moiety (WCA‐NHC) reacted with iodine, bromine, or …

The accurate calculation of relative lattice energies of molecular crystals is important in
polymorph ranking and crystal structure prediction. Delocalization error has been shown to …

Polytypism of incommensurately modulated structures was hitherto unobserved. Here, it was
found in solid bromine and iodine upon molecular dissociation under pressure up to 112 …

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 …

First terms used in this thesis are introduced and defined as follows. In the periodic table, the
elements in the 17 th column are named halogen including fluorine (F), chlorine (Cl) …

Warm dense plasma is the matter that exists, roughly, in the range of 10,000 to 10,000,000
Kelvin and has solid-like densities, typically between 0.1 and 10 grams per centimeter …