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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: 29th Apr 2024, 06:27:34pm CEST

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.

Introduction

Presentations

10:20am - 10:25am
ID: 1734 / MS-4: 1
Introduction
Oral/poster

Introduction to session

Pierro Macchi, Dietmar Stalke

10:25am - 10:55am
ID: 778 / MS-4: 2
General interest
Invited lecture to session
MS: Quantum crystallography challenges and newest accomplishments
Keywords: X-ray restrained wavefunction, quantum crystallography, valence bond theory

Multi-determinant X-ray restrained wavefunction approaches

Alessandro Genoni

CNRS & University of Lorraine, Metz, France

External Resource:

10:55am - 11:25am
ID: 921 / MS-4: 3
General interest
Invited lecture to session
MS: Quantum crystallography challenges and newest accomplishments
Keywords: charge, spin density, joint refinement, orbital model.

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

External Resource:

11:25am - 11:45am
ID: 473 / MS-4: 4
General interest
Oral/poster
MS: Quantum crystallography challenges and newest accomplishments
Keywords: Density matrices, Temperature smearing, Compton scattering, X-Ray diffraction

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

External Resource:

11:45am - 12:05pm
ID: 793 / MS-4: 5
All topics
Oral/poster
MS: Quantum crystallography in materials science, Quantum crystallography research, Quantum crystallography challenges and newest accomplishments
Keywords: Hirshfeld atom refinement, extremely localized molecular orbitals, embedding methods, multi-scale techniques

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

External Resource:

12:05pm - 12:25pm
ID: 443 / MS-4: 6
Bursary application
Oral/poster
MS: Quantum crystallography challenges and newest accomplishments
Keywords: heavy atoms, charge density, quantum crystallography, relativistic effects

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.

Bibliography
List of publications:
1.Pawlędzio Sylwia; Makal Anna; Plażuk Damian; Woźniak Krzysztof; Experimental charge density of ferrocenyl derivative of β-lactam, Journal of Molecular Structure 2020,128274.
2.Bieszczad Bartosz; Pawlędzio Sylwia; Polak Katarzyna; Antonowicz Jerzy; Mieczkowski Adam; Trzybiński Damian; Influence of halogen size on the supramolecular and energy landscape of the THF solvates of the halogen derivatives of dianthranilide, CrystEngComm 2020, 22, 32, 5389–5399.
3. S. Pawlędzio , D. Trzybiński, K. Woźniak, Crystal structure and energetic features of the cocrystal of carbamazep ine with 3,5 dinitrobenzoic acid, Acta Crystallographica. Section C 2019, 75, 1150–1156
4. M. Glodek, S. Pawlędzio , A. Makal, D. Plażuk, The impact of crystal packing and aurophilic interactions on the luminescence properties in polymorphs and solvate of aroylacetylideg old(I) complexes, Chemistry A European Journal 2019, 25, 13131–13145.
5. A. Harchani, D. Trzybiński, S. Pawlędzio, K. Woźniak, A. Haddad, Crystallographic and computational studies of a new organoarsenate compound: o‐anisidinium dihydroarsenate, Acta Crystallographica. Section C 2019, 75, 128–134.
6. A. Szyszkowska, K. Hęclik, S. Pawlędzio, D. Trzybiński, K. Woźniak, A. Klasek, I. Zarzyka, Unprecedented reaction course of 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione with 3-M excess of ethylene oxide, Structural Chemistry 2019, 30, 1–16.
7. A. Harchani, D. Trzybiński, S. Pawlędzio, K. Woźniak, A. Haddad, The new heteropolyoxometalate compound (C6H8N)5[HAs2Mo6O26(H2O)]3H2O: crystal structure and Hirshfeld surface analysis, Acta Crystallographica. Section C 2018, 74, 1088–1093.
8. S. Pawlędzio , A. Makal, D. Trzybiński, K. Woźniak, Crystal structure, interaction energies and experimental electron density of the popular drug ketoprophen, IUCrJ 2018, 5, 841 853.
9. A. Szyszkowska, A. Klasek, S. Pawlędzio, D. Trzybiński, K. Woźniak, I. Zarzycka, New diols with imidazoquinazoline ring, Journal of Molecular Structure 2017, 1153, 230–238.
10. D. Plażuk, A. Wieczorek, W. Ciszewski, K. Kowalczyk, A. Błauż, S. Pawlędzio, A. Makal, C. Eurtivong, H. Arabshahi, J. Reynisson, C. Hartinger, B. Rychlik, Synthesis and in vitro Biological Evaluation of Ferrocenyl Side-Chain-Functionalized Paclitaxel Derivatives, ChemMedChem 2017, 12, 1882–1892.

List of conference papers:
1. S. Pawlędzio, A. Makal, D. Trzybiński, K. Woźniak, Crystal structure and reconstruction of charge density of 9-aminoacridine hemihydrate, Acta Crystallographica. Section A 2018, 74(a2), e298–e299.
2. S. Pawlędzio, A. Makal and K. Wozniak, „Examination of the intermolecular aurophilic interactions in the crystals of the (ArCOC=C)(PEt3)Au and [(ArCOC=C)2Au]–[Au(PEt3)2]+ complexes”, Acta Cryst. (2019). A75, e504.

External Resource: