Talk

AI can provide phases at 2 Å: Can Quantum Crystallography help us to a high-quality structure at this resolution?

• Anders Madsen
• Talk

By exploring the intersection of AI and quantum crystallography, we aim to spark a dialogue on how these fields can co-evolve to tackle the enduring challenges of structural determination in the low-resolution regime.

Charge Density Analysis of Organic Nanocrystals via 3D ED Data

• Anil Kumar
• Talk

I will give a short introduction into techniques for chemical-bonding analysis from single-crystal diffraction data (multipole modeling, X-ray wavefunction refinement) and into quantum-chemical methods for deriving bonding descriptors

Correlations in Multipole Refinements

• Regine Herbst-Irmer
• Talk

The Hansen-Coppens Multipole Model partitions the electron density into three components – core density, spherical valence density and aspherical valence density.

Defining Tools for Complex Small Molecules to Enable Assessment of Quality and Appropriate Reuse of Data

• Aaron Horner
• Talk

An important, but often difficult to evaluate, aspect of small molecule crystallographic structure analysis is an understanding of how a refinement has been performed. One of the tools tha can be used is to evaluate the likelihood of a given bond in a structure, and from this calculate the total likelihood of the structure

Electron-density analysis of halide · · · halide through-space magnetic exchange

• Roger Johnson
• Talk

We present a combined experimental and density functional theory study that characterizes the charge and spin density in NiX₂(3,5-lutidine)4 (X = Cl, Br and I). In this material, magnetic exchange interactions occur via Ni²⁺–halide … halide–Ni²⁺ pathways, forming one-dimensional chains.

Experimental electronic structure of coordination compounds

• Jozef Kožíšek
• Talk

Thanks to the continuous improvement of single-crystal X-ray diffractometers and data processing software, it is expected that experimental electronic structures are approaching reality. However, we still see certain differences between experimental and theoretical results.

Implementation of density matrix tight-binding (PTB) for quantum crystallographic refinement in NoSpherA2

• Ben Ebel
• Talk

The computational cost associated with simulations of large … presents a significant challenge to the adoption of quantum crystallographic refinement as a standard refinement tool. A possibility to improve computational time, without sacrificing much accuracy is the use of semiempirical methods, which use empirical parameters..

Quantum Crystallography in Materials Science

• Anna Krawczuk
• Talk

Selected quantum crystallographic tools will be examined for their ability to elucidate structure–property correlations in a range of functional materials. Building on recent literature and case studies from ongoing research, particular focus will be placed on how charge density analyses have shed light on magnetic, optical, electronic and other properties.

What is Quantum Crystallography?

• Piero Macchi
• Talk

The purpose of this introductory talk is to find answers to the title, by provoking the audience and the speakers with some fundamental questions of what is the inner connection between crystals and quantum mechanics? what is a quantum crystal?

Quantum Crystallographic Bonding Analysis

• Simon Grabowsky
• Talk

I will give a short introduction into techniques for chemical-bonding analysis from single-crystal diffraction data (multipole modeling, X-ray wavefunction refinement) and into quantum-chemical methods for deriving bonding descriptors

Advancements in the Aspherical Electron Density Modeling for Small Molecules and Macromolecules with the MATTS Data Bank

• Paulina Rybicka
• Talk

Recent efforts have focused on extending the MATTS data bank to cover unusual chemical topologies in small molecules. A key component involved machine learning-driven tools…

Investigating f-block metal-metal bonding by quantum crystallography

• Florian Meurer
• Talk

In this work, we want to present our advances of quantum crystallography into actinide-actinide bonding at the hands of two recently found Th3 clusters, one of which is a dianion, the other a mono-anion. Hirshfeld-Atom-Refinement was employed to get an accurate structure of both clusters

Mapping the favourable character of intermolecular contacts

• Christian Jelsch
• Talk

Structure-based methods including docking and scoring of ligands aim to select the best potential hits for in vitro assays by ranking them according to predicted binding affinities. Virtual screening is based on docking programs providing several poses of the ligand within a binding site and a score attributed to each pose.

Quantitative and Qualitative Analyses of Symmetry Independent C–F⋯F–C Interaction and C-H⋯F–C Hydrogen Bonds in a Biologically Potent Isoquinoline Derivative: Insights from Charge Density Analysis

• Sakshi
• Talk

Intermolecular interactions offered by halogens are versatile, unpredictable, and mostly stabilizing. Among the halogens, the interactions offered by fluorine deserve special attention

X-ray restrained/constrained wave function: milestones and perspectives

• Alessandro Genoni
• Talk

Today, the X-ray restrained wavefunction (XRW) method (also known as X-ray constrained wavefunction (XCW) approach) stands as one of the cornerstone techniques in modern quantum crystallography. First introduced by Dylan Jayatilaka in 1998, the strategy has undergone a steady and continuous methodological development…

The Segregated Atom Model for the refinement of high-resolution diffraction experiments

• Marti Gimferrer
• Talk

We aim to include chemical bonding effects within the refinement techniques from structural biology by integrating covalent bond analysis methodologies with contemporary structure refinement techniques.

Chemical Bonding - Everything a Chemist Wants to Know!?

• Francisca Bartley
• Talk

The different concepts of chemical bonding are not only relevant for molecular chemistry, but also for us materials chemists dealing with extended solids.

Chemical Bonding - Everything a Chemist Wants to Know!?

• Joachim Bretternitz
• Talk

The different concepts of chemical bonding are not only relevant for molecular chemistry, but also for us materials chemists dealing with extended solids.

Unveiling Distinct Ferroelectric Behaviour of Polar Polymorphic Forms of an Organic Molecular Crystal via Quantum Crystallography

• Yogita Gupta
• Talk

Polymorphism, i.e., the ability of a molecule to possess diverse spatial arrangements in crystalline form, can lead to the exhibition of distinct properties.

High-precision, high-accuracy macromolecular crystallography

• Ashwin Chari
• Talk