K3-en / PhysChemLabGrap




Head of Laboratory: dr. Ingrid Milosev

Research programme

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.

  • K3-en/PhysChemLabGrap/xcrysden-picture.jpg