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P. Macchi Department of Chemistry and Biochemistry , University of Bern , Switzerland

ab initio quantum chemistry and semi- empirical description of solid state phases under high pressure: chemical applications. P. Macchi Department of Chemistry and Biochemistry , University of Bern , Switzerland. What could we expect from theoretical approaches?.

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P. Macchi Department of Chemistry and Biochemistry , University of Bern , Switzerland

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  1. ab initio quantum chemistry and semi- empirical description of solid state phases under high pressure: chemical applications P. Macchi Department of Chemistry and Biochemistry, University of Bern, Switzerland

  2. What could we expect from theoretical approaches? • Predicting geometries (molecular and supramolecular) at extreme conditions • Predicting transformations (phase transitions, proton migration, conformational changes, etc.) • Rationalizing structure/property relationship

  3. Content of the workshop • How to project an ab initio molecular orbital calculation in the solid state • Preparing input files for the program CRYSTAL06 http://www.crystal.unito.it/ • Analyzing results of the calculations • Test files on solid state forms of NH3

  4. Analysis of geometries and frequency calculations

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