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LABORATORY OF PHYSICAL CHEMISTRY

Head of Laboratory: dr. Ingrid Milosev

Research programme

• Electrochemical processes of passivation and corrosion on functional metal materials

• Wear of metal implants and related tissue reactions

• Radical reactions and photo-dissociation of chemical species of atmospheric significance

• Simulations of physico-chemical processes, such as simple catalytic reactions, at metal surfaces

• Implementation of computer graphics aimed at scientific visualization

Implementation of computer graphics aimed at scientific visualization
Graphical representations of molecular structures are an important adjunct to simulations of matter at the atomic scale and have exerted a very important influence in computer-aided modelling. The computer graphics is not only useful in specifying and examining chemical structures—nowadays it is possible to study with density-functional-theory complex systems containing up to a few hundreds in-equivalent atoms—but, furthermore, it is an indispensable tool in analysing computed data and facilitates interpretation of results. In this context the XCrySDen program (http://www.xcrysden.org/) has been developed. XCrySDen is a crystalline- and molecular-structure visualisation program, which aims at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated.