We present an approach to understanding crystal packing via 'energy frameworks', that
combines efficient calculation of accurate intermolecular interaction energies with a novel …

The energy of interaction between molecules is commonly expressed in terms of four key
components: electrostatic, polarization, dispersion, and exchange-repulsion. Using …

We examine the reliability of intermolecular interaction energies estimated from
intermolecular bond critical point properties of experimental electron densities and show that …

Single-crystal X-ray diffraction studies are among the best experimental methods for
elucidating the structure of chemical compounds. Recently, their focus has been shifted …

The crystallization of nicotinamide (NA) and its constitutional isomer, isonicotinamide (INA),
is compared. NA formed eight polymorphs from the melt and two from solution, whereas INA …

A contribution of crystal structure, mechanical moduli, and macroscopic compression
properties of flufenamic acid (FFA) and its cocrystal with nicotinamide (NIC) was evaluated …

Nitrofurantoin (NTF) has been used as an antibacterial drug to treat bacterial infections of
the urinary tract. The purpose of this work is to predict the hydrogen bonds (potential …

Electronic and optical properties of 2D models of graphene, boron nitride (BN), silicene, SiC,
and phosphorene functionalized with pyrazinamide (PZA), a front line antitubercular …

Single-crystal X-ray diffraction structural results for benzidine dihydrochloride, hydrated and
protonated N, N, N, N-peri (dimethylamino) naphthalene chloride, triptycene …

This study demonstrates and tests the refinement of a lattice-dynamical model derived from
periodic ab initio calculations at the Γ point against elastic diffraction data (X-ray or neutron) …