The results of theoretical and experimental studies on the second-order molecular and
crystal nonlinear optical susceptibilities of organic and several classes of organoelement …

Studies and insights on the crystal packing of organic molecules are reviewed, beginning
with the first investigations of intermolecular effects in the sixties, the early database studies …

The unusually strong reversible binding of biotin by avidin and streptavidin has been
investigated by density functional and MP2 ab initio quantum mechanical methods. The …

The cooperative contributions to the H-bonding interaction energies of the adenine− thymine
and guanine− cytosine base pairs have been evaluated using molecular orbital theory. The …

The individual H-bond energies have been calculated at the B3LYP/D95** level for linear
chains of H-bonding formamides containing from 2 to 15 monomeric units. The cooperative …

The liquid structure of acetic acid was studied experimentally and theoretically.
Experimentally, the Raman spectra of acetic acid at various temperatures between 287 and …

One-dimensional hydrogen-bonding aggregates of urea and thiourea corresponding to the
two patterns, chains and ribbons, which are found in crystal structures of these molecules …

The extent to which hydrogen-bonding can be considered to be a covalent or resonance
effect, rather than an electrostatic or electrostatic plus polarization effect, is modeled by ab …

Infrared and Raman spectra of CH3COOD and CD3COOD were obtained below 1900 cm−
1, from dilute solutions in heavy water up to neat liquids. The relation of the intermolecular …

Theoretical estimation of nonlinear optical (NLO) properties is an important step in
systematic search for optoelectronic materials. Density functional theory methods are often …