Chemical Modelling covers a wide range of disciplines and this Specialist Periodical Report is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments and current opinion in the applications and theory of chemical modelling. The topics covered are wide ranging with authors writing on clusters to modelling nanotubes and dynamics. Containing both comprehensive and critical reviews, this volume is an essential resource and convenient reference for any research group active in the field or chemical sciences library.
Tabla de materias
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
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