Abstracts

Valence Electron Topology of compressed. Sodium -- a case study

One distinctive feature of compressed alkali and alkaline earth elementsis the presence of non-nuclear maxima (NNMs)—regions of localized electron density in the interstitial spaces of the structure, often associated with electride behaviour.

On angle-dependent resonant scattering (a.k.a. anomalous dispersion)

While it is generally assumed that [the] angular dependence [of f’ and f’’] can be neglected, our aim is to develop a quantitative theoretical evaluation of this assumption

Investigating f-block metal-metal bonding by quantum crystallography

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

Refining Anomalous Dispersion Parameters to reflect actual “oxidation states” in gold(I) compounds

The determination of the actual charge distribution around atoms remains a central challenge in modern quantum crystallography.

Experimental electronic structure of coordination compounds

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.

High-precision, high-accuracy macromolecular crystallography

I introduce a novel concept of high-energy data acquisition with a highly optimized setup and workflow for protein crystallography. I will present how the implementation of these procedures allows us to routinely collect single-crystal datasets at atomic and sub-Å resolution.

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.

Abstracts

Valence Electron Topology of compressed. Sodium -- a case study

On angle-dependent resonant scattering (a.k.a. anomalous dispersion)

Investigating f-block metal-metal bonding by quantum crystallography

Refining Anomalous Dispersion Parameters to reflect actual “oxidation states” in gold(I) compounds

Experimental electronic structure of coordination compounds

High-precision, high-accuracy macromolecular crystallography

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

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

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

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

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