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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?
Read MoreSingle 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
Read MoreElectron 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
Read MoreQuantum 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…
Read MoreElectron 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
Read MoreRefining 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.
Read MoreModern Diffractometers & Modern Models
In-house diffractometers and synchrotron beamlines provide extremely high-intensity primary beams, with detectors becoming faster, larger, and more widely available. The question arises as to whether automation will lead to a situation where datasets are directly forwarded to repositories, carrying the associated risk of creating “damaged” database entries.
Read MoreAI 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.
Read MoreCharge Density Analysis of Organic Nanocrystals via 3D ED Data
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
Read MoreCategories
Tags
- 2e/Mc Bond
- 3D-ED
- Actinides
- ADP
- ADR
- AI
- Alkali Metals
- Alkaline Earth Metals
- Anharmonic Motion
- Anomalous Dispersion Refinement
- ANSTO
- Aspherical
- Atoms in Molecules
- Automation
- Bond Distances
- Bonding Analysis
- Bonding Descriptors
- Charge Density
- Charge Density Analysis
- Chemical Bonding
- Chemical Crystallography
- Chemical Intuition
- Conformers
- Coordination Compounds
- Correlations
- Cr(I)-Cr(I) Bond
- Cryo-EM
- Crystallography
- CRYSTALS System
- Cumulenes
- D-Orbital Population
- Data Analysis
- Data Collection
- Data Quality
- Data Reduction
- Database
- Delocalization Index
- Density Matrix
- DESY
- DFT
- Diffraction
- Diffractometer
- Disorder
- Docking
- Electron Density
- Electron Diffraction
- Electrons
- Electrostatic Complementarity
- Ellipticity
- Error Analysis
- Experimental Electronic Structure
- Ferroelectricity
- Fluorine
- Functional Materials
- Global Phasing Ltd.
- Gold(I)
- H-Bonding
- Halides
- Halogens
- HAR
- High-Accuracy
- High-Precision
- High-Pressure Diffraction
- Hirshfeld-Atom-Refinement
- ImgCIF
- Intensity Data
- Intermolecular Interactions
- INVARIOM
- KOALA Diffractometer
- Large Facilities
- Low Resolution
- Machine Learning
- Macromolecular
- Macromolecules
- Magnetic Anisotropy
- Magnetic Exchange
- Materials Chemistry
- Materials Science
- MATTS Databank
- Melting Behaviour
- Metadata
- Metal Complexes
- Metal-Metal Interaction
- Metallophilic Interaction
- Molecular Docking
- Molecular Structures
- Multicentre Bond
- Multipolar Refinement
- Multipole Model
- Multipole Modelling
- MXCuBE2
- Neutron
- Neutron Diffraction
- NNMs
- NoMoRe
- Non-Nuclear Maxima
- Non-Spherical Scattering Factors
- Normal Mode Refinement
- NOSPHERA2
- OPAL Reactor
- Organic Nanocrystals
- Oxidation State
- P14
- Pancake Bond
- PETRA III
- Photons
- Polymorphism
- Protein Crystallography
- Protein Dictionary
- Protein-Ligand Complex
- Proton Tautomerism
- PTB
- QTAIM
- Quantum Crystallography
- Quantum Crystals
- Quantum Materials
- Quantum Mechanics
- Radicals
- Raw Diffraction Data
- Real-Space Analysis
- Routine Structures
- Scoring Function
- Segregated Atom Model
- Semiempirical Methods
- Single Crystal Diffraction
- Small-Molecule
- Spin Density
- Spin State
- Structure Solution
- Structure Validation
- Structure-Property
- Synchrotron
- TAAM
- TCNE
- TCNQ
- Th3 Clusters
- Thermodynamic Properties
- Tight-Binding
- Topology
- Transferable Aspherical Atom Model
- Transition Metal Complexes
- Transition Metals
- Valance Electrons
- Wavefunction Analysis
- X-Ray
- X-Ray Diffraction
- X-Ray Wavefunction Refinement
- XCW
- XRW