Phase field model of deformation twinning in tantalum: Parameterization via molecular dynamics

Force-field modeling through quantum mec

Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases

✍ Ivo Cacelli; Carlo Federico Lami; Giacomo Prampolini 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 552 KB

## Abstract Interaction energy of the 4‐__n__‐pentyloxy‐4′‐cyanobiphenyl (5OCB) dimer is computed at MP2 level, for many geometrical arrangements using the Fragmentation Reconstruction Method (FRM). DFT calculations are performed for a number of geometries of the monomer. The resulting database is