Session | ||
MS-4: Quantum crystallography challenges and newest accomplishments
Invited: Alessandro Genoni (France), Nicolas Claiser (France) | ||
Session Abstract | ||
Quantum crystallography has undergone rapid development in the last few years. Application of new theoretical approaches in crystallographic studies has led to improvements in the quality of the final refinement results. There are plenty of strong discussions at scientific conferences in our field regarding the meaning and understanding of the term quantum crystallography. We would like to have this MS for the newest advances and challenges in quantum crystallography, to cover some unique topics and research which cannot be fitted into any of the more specialized MS. We hope that it will be a platform for discussion of the fundamentals of the field. For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below.
| ||
Introduction | ||
Presentations | ||
10:20am - 10:25am
Introduction to session 10:25am - 10:55am
Multi-determinant X-ray restrained wavefunction approaches CNRS & University of Lorraine, Metz, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=296
10:55am - 11:25am
Spin resolved charge density and wave function refinements: the Mollynx/MoPro software 1Université de Lorraine and CNRS, CRM2, BP 70239, 54506 Vandœuvre-lès-Nancy, France; 2Laboratoire Léon Brillouin, CEA-CNRS, CE-Saclay, 91191 Gif-sur-Yvette, France; 3URMACETS, Département de Physique, Université de Dschang, BP 67 Dschang, Cameroun.; 4Institut für Materialchemie, TU Wien, Getreidemarkt 91060 Wien, Austria External Resource: https://www.xray.cz/iucrv/vidp.asp?id=297
11:25am - 11:45am
N-representable one-electron reduced density Matrices reconstruction at non-zero temperatures. 1CentraleSupélec (Paris-Saclay University), Gif-sur-Yvette, France; 2Structures, Properties and Modeling of Solids, CentraleSupélec (Paris-Saclay University), Gif-sur-Yvette, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=298
11:45am - 12:05pm
Accurate refinement of hydrogen atoms positions through a quantum mechanical embedding scheme based on extremely localized molecular orbitals University of Lorraine & CNRS, Metz, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=299
12:05pm - 12:25pm
Relativistic Hirshfeld atom refinement of organo-gold(I) and organo-mercury(II) compounds. 1Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Poland.; 2University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, 3012 Bern, Switzerland. External Resource: https://www.xray.cz/iucrv/vidp.asp?id=300
|