What is Quantum Crystallography?
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?
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Electron Density Studies on Cobalt Single-Molecule Magnets
In 2021 Stalke et al. analysed several tetrahedral distorted Co2+ complexes and predicted that a bite angle between 76-78° maximises the magnetic anisotropy, as it minimises the energy gap between the dxy and dx2-y2 orbital. The closer the orbitals are in energy, the larger is the magnetic anisotropy
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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.
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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…
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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
Intermolecular interactions offered by halogens are versatile, unpredictable, and mostly stabilizing. Among the halogens, the interactions offered by fluorine deserve special attention
Read MoreX-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…
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