Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 6th Dec 2022, 02:00:27am CET

 
 
Session Overview
Session
MS-4: Quantum crystallography challenges and newest accomplishments
Time:
Sunday, 15/Aug/2021:
10:20am - 12:45pm

Session Chair: PIERO MACCHI
Session Chair: Dietmar Stalke
Location: Club C

50 1st floor

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.

 


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Presentations
10:20am - 10:25am

Introduction to session

Pierro Macchi, Dietmar Stalke



10:25am - 10:55am

Multi-determinant X-ray restrained wavefunction approaches

Alessandro Genoni

CNRS & University of Lorraine, Metz, France



10:55am - 11:25am

Spin resolved charge density and wave function refinements: the Mollynx/MoPro software

Mohamed SOUHASSOU1, Iurii KIBALIN2, Ariste Bolivard VOUFACK3, Peter BLAHA4, Claude LECOMTE1, Nicolas CLAISER1

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



11:25am - 11:45am

N-representable one-electron reduced density Matrices reconstruction at non-zero temperatures.

Yoann Levis Launay1, Jean-Michel Gillet2

1CentraleSupélec (Paris-Saclay University), Gif-sur-Yvette, France; 2Structures, Properties and Modeling of Solids, CentraleSupélec (Paris-Saclay University), Gif-sur-Yvette, France



11:45am - 12:05pm

Accurate refinement of hydrogen atoms positions through a quantum mechanical embedding scheme based on extremely localized molecular orbitals

Giovanni Macetti, Erna Katharina Wieduwilt, Alessandro Genoni

University of Lorraine & CNRS, Metz, France



12:05pm - 12:25pm

Relativistic Hirshfeld atom refinement of organo-gold(I) and organo-mercury(II) compounds.

Sylwia Pawlędzio1, Maura Malinska1, Florian Kleemiss2, Simon Grabowsky2, Krzysztof Woźniak1

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.



 
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