CORDIS Project
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This project aims to enhance the understanding of the X-Ray restrained wave function method in quantum crystallography. It seeks to assess the accuracy and physical reliability of wave functions derived from experimental data and quantum chemical calculations.
The aim of this project is the physical interpretation of the X-Ray restrained wave function (XRWF), obtained from a state-of the-art method of quantum crystallography, which allows one to derive model wave functions from a combination of the measured elastic X-ray scattering and quantum chemical calculations.
Among various experimental wave function reconstruction techniques, XRWF approach provides the largest array of information on (potentially) any chemical system.
However, no assessment of…
POLITECNICO DI MILANO
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