Quantum Chemistry (QC) is a branch of science which uses quantum mechanics to
treat chemical and physical properties of compounds on atomic level.
In our laboratory, we use it to predict the structure of polycrystalline and nanocrystalline
materials and to interpret Raman and XANES spectra.
USEFUL LINKS
Crystal - a computational tool for solid state chemistry and physics.
Basis Set Exchange from EMSL.
Pseudopotentials, ECPs at Uni-Stuttgart.
VASP - A package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.
LmtART - The full-potential linear-muffin-tin-orbital (FP-LMTO) program to perform band structure, total energy and force calculations within the methods of density functional theory (DFT).
Bilbao Crystallographic Server.
ISOTROPY - a software package which applies group theoretical methods to the analysis of phase transitions in crystalline solids.
FINDSYM - identifies the space group of a crystal, given the positions of the atoms in a unit cell.
CrGraph - visualization of computed properties (bands, DOS, charge density, electrostatic potential) for Crystal.
MolDraw - a program to display and manipulate molecular and crystalline structures.
XCrySDen - A crystalline and molecular structure visualisation program.
VENUS - Three-dimensional (3D) visualization, rendering, and manipulation of crystal structures and electron/nuclear densities.
VMD - a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.
POV-Ray - The Persistence of Vision™ Raytracer, a tool for producing high-quality computer graphics.
ETSF - European Theoretical Spectroscopy Facility.
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