## page was renamed from Physical and Organic Chemistry K3/PhysChemLabGrapRight
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'''RESEARCH'''----

'''Research programme'''

 * [[K3-en/PhysChemLabCorr| Corrosion protection]]
 * [[K3-en/PhysChemLabSurf| Heterogeneous catalysis]]  
 * [[K3-en/PhysChemLabGrap| Implementation of computer graphics]]
  
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'''Implementation of computer graphics aimed at scientific visualization''' <<BR>> 
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 [[http://www.xcrysden.org/|XCrySDen]] program ([[http://www.xcrysden.org/|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.

 {{attachment:K3-en/PhysChemLabGrap/xcrysden-picture.jpg}}