ICDM10

Single crystal diffraction at the Rossendorf Beamline/ESRF

We would like to present the current status of the diffractometer at the Rossendorf Beamline (ROBL, BM20) at ESRF and how we do single crystal diffraction

Quantum Crystallography in 'routine structures'

In this talk I will demonstrate how certain robust Quantum Crystallography approaches such as Transferable Aspherical Atom Model (TAAM) or Hirshfeld Atom Refinement (HAR) can enhance crystal structure determination, leading to a more reliable and chemically-informative model…

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

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…

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

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…

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

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..

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

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.

Electron Diffraction and Quantum Crystallography

Focusing on both complex protein structures and small organic molecules, the lecture will explain how adapting electron density models from X‑ray diffraction to electron-based techniques can transform our understanding of molecular interactions and structures on the nanoscale

Exploring bonding and the impact of non-covalent interactions on solid-state photoswitching by non-spherical structure refinements

TBC

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

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.

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

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

Hirshfeld Atom Refinement for Spin State Investigations on Transition Metal Complexes

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…

Development of a Reference Database for Chemical Bonding Analysis

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

Methods