Hydration of l-tyrosine in aqueous medium. An experimental and theoretical study by mixed quantum mechanical/molecular mechanics methods

Intra- and intermolecular interactions i

Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method

✍ György G. Ferenczy; János G. Ángyán 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB 👁 2 views

## Abstract Stabilization energies of crystals of polar molecules were calculated with the recently developed NDDO‐SCMP method that determines the wave function of a subunit embedded in the symmetrical environment constituted by the copies of the subunit. The total stabilization energies were decom