Abstracts

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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.

Hirshfeld Atom Refinement for Spin State Investigations on Transition Metal Complexes

• Daniel Brüx
• Flash talk

The spin states of transition metal complexes have been extensively studied using both theoretical and analytical methods. Here, we demonstrate an alternative method utilising Hirshfeld Atom Refinement…

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 Crystallographic Investigation of Two-Electron Multicentre Bonds in Radical Systems

• Valentina Milašinović
• Flash talk

We present a systematic quantum crystallographic investigation of various 2e/mc-bonded radical systems, ranging from discrete dimers to 2D arrays. The simplest systems studied include TCNE radical anion dimers, while more complex systems feature 2D arrays of TCNQ radical anions with partial charges of −1/2.