Chemical Modelling

Preface;

Toward accurate coarse-graining approaches for protein and membrane simulations;

Chemical bonding in solids: recovering chemical concepts in the realm of infinite periodic structures;

Vibrational quantum dynamics at metallic surfaces;

Theoretical studues of supercapcitors;

Nanotubes with well-defined structure: imogolites;

Application of DFT modeling in Fischer-Tropsch synthesis over Co-based catalysts;

Structure prediction and its applications in computational materials design;

Ab initio global optimization of clusters;

Nitrogen- and phosphine-binding ligands in interaction with gold atoms, clusters, nanoparticles and surfaces