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Private space

 
 
  Program
 
Robert F. Stewart school on electron density and
related properties


August 23, Tuesday (2 - 6 pm): Introduction (chair: Dominik Schaniel)

2-4 pm:   Welcome and registration

4-5 pm:   Introduction: connection between charge, spin and momentum densities: a tribute to
                Prof. Robert F. Stewart. Abstract
                C. Lecomte (Université de Lorraine, France)

5-6 pm:   Topological analysis of charge densities. Abstract
                P. Popelier (University of Manchester, UK)



August 24, Wednesday: Experimental Determination of Charge Density

Morning session (chair: Nicolas Claiser)

9-10 am:   X-ray diffraction: data collection and data reduction for charge density determination. Abstract
                  J. Overgaard (Aarhus, Denmark)

10-11 am:   Multipolar modeling of the charge density using high resolution XRD. Abstract
                    M. Kubicki (University of Poznan, Poland)

11-11:30 am:   Coffee break

11:30-12 am:   Heavy atoms. Abstract
                        G. Eickerling (University of Augsburg, Germany)

12-12:30 am:   Application to biological molecules. Abstract
                        C. Jelsch (Université de Lorraine, France)

Afternoon session (chair: Claude Lecomte)

2-3 pm:   Electrostatic potential, electric field and atomic properties from diffraction data. Abstract
               N. Ghermani (Université Paris 11, France)

3-4 pm:   Polarization and surface charges in molecular crystals. Abstract
               P. Macchi (University of Bern, Switzerland)

4-4:30 pm:   Coffee break

4:30-5:30 pm:   Topological analysis of charge density. Abstract
                           E. Espinosa (Université de Lorraine, France)

Evening session

7:30-9 pm:   Poster session, discussions



August 25, Thursday: Spin densities and Joint refinement

Morning session (chair: Florence Porcher)

9-10 am:   Basic of neutron diffraction and polarized neutron diffraction. Abstract
                  B. Gillon (LLB-CEA Saclay, France)

10-10:30 am:   Magnetic susceptibility tensor from polarized neutrons diffraction. Abstract
                        A. Gukasov (LLB-CEA Saclay, France)

10:30-11 am:   Coffee break

11-11:30 am:   Introduction to XD.
                        P. Macchi (University of Bern, Switzerland)

11:30-12 am:   Introduction to Mopro.
                        B. Guillot (Université de Lorraine, France)

12-12:30 am:   Joint refinement: what is complementary in diffraction experiments
                        (X- ray, neutron (polarized or not), electron)?
                        M. Souhassou (Université de Lorraine, France)

Afternoon session

2-4 pm:   Tutorials on Mopro, XD and Mollynx (2 groups).
                B. Guillot, P. Macchi, J. Overgaard, L. Farrugia, M. Souhassou, M. Deutsch and N. Claiser

4-4:30 pm:   Coffee break

4:30-6:30 pm:   Tutorials on Mopro, XD and Mollynx (continuing).



August 26, Friday: Beyond charge density

Morning session (chair: Xavier Assfeld)

9-10 am:   Searching for «Experimental» Wave Functions: Past, Present and Future. Abstract
                  A. Genoni (Université de Lorraine, France)

10-11 am:   Experimental Charge Density as Key to Understanding Chemical Interactions.
                    D. Stalke (Georg-August-Universität Göttingen, Germany)

11-11:30 am:   Coffee break

11:30-12:30 am:   Tutorials on Mopro, XD and Mollynx (2 groups)
                              B. Guillot, P. Macchi, J. Overgaard, L. Farrugia, M. Souhassou, M. Deutsch and N. Claiser

Afternoon session

2-4 pm:   Tutorials on Mopro, XD and Mollynx (continuing)

4-5 pm:   Round table & coffee : Future in charge densities
                D. Haynes (Stellenbosch University, South Africa)

5-5:30 pm:   Conclusion and evaluation of the school