SCM congratulates Dr. Marcel Swart with the successful defense of his Ph.D. thesis entitled “Density Functional Theory Applied to Copper Proteins”. If you are interested in receiving a free paper copy of this thesis, contact us. The PDF file is available on the Publications and Theses page along with other Ph.D. theses closely related to the ADF package.
Dr. Swart’s was supervised by Prof. Dr. J.G. Snijders, Prof. Dr. H.J.C. Berendsen, and Prof. Dr. G.W. Canters. Publications by Marcel Swart and coworkers can be found on the web site of Prof. Snijders’ group.
Topics treated in the thesis include: generation of force fields from density functional calculations, improvement and applications of QM/MM methods in ADF, and calculations of magnetic and optical properties of copper proteins.