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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 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 MoreFrom too good to impossible experiments on large scale facilities
The intensity of synchrotrons or free-electron lasers is unprecedented and the exact positions of atomic nuclei are referenced against data obtained from neutron sources. However, there has been significant progress in both the home lab instruments and the methods for modelling. As a result, many experiments that would have required a large-scale facility just a few years ago…
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 MoreDynamic quantum crystallography – is it possible to obtain accurate thermodynamic properties from X-ray data?
Anisotropic displacement parameters usually do not attract attention and are treated as a dustbin for all experimental errors (there are only few remarkable exceptions). However, when data quality is good enough and we enrich the analysis of thermal motion in crystals with information from periodic DFT calculations
Read MoreOn the difference between neutrons and X-rays ADPs: experiences and observations
Although the theory behind single-crystal diffraction is exactly the same independently of using neutrons or x-rays, the two probes are sensitive to very different constituents of the same crystal: nuclei and electron clouds respectively
Read MoreCorrelations in Multipole Refinements
The Hansen-Coppens Multipole Model partitions the electron density into three components – core density, spherical valence density and aspherical valence density.
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 MoreOn the role of neutrons in quantum crystallography, and the role of quantum crystallography in chemical crystallography
Quantum crystallography offers extremely powerful tools which if used indiscriminately have the potential to increase the noise in the chemical crystallography and chemistry literature. We must guard against fitting “interesting” models to data where data are not available for review.
Read MoreCategories
- ADP ( 2 )
- Chemical Bonding ( 6 )
- Chemistry ( 8 )
- Data Quality ( 5 )
- Flash-Talks 1 ( 4 )
- Flash-Talks 2 ( 3 )
- Macromolecular Crystallography ( 1 )
- Methods ( 12 )
- Neutron ( 1 )
- NMR ( 1 )
- Panel Discussion ( 1 )
- Session 1 ( 3 )
- Session 10 ( 3 )
- Session 11 ( 4 )
- Session 12 ( 3 )
- Session 2 ( 2 )
- Session 3 ( 3 )
- Session 4 ( 3 )
- Session 5 ( 4 )
- Session 6 ( 3 )
- Session 7 ( 4 )
- Session 8 ( 3 )
- Session 9 ( 2 )
- Sesssion 6 ( 1 )
- Thursday Pm ( 1 )
Tags
- 2e/Mc Bond
- 3D-ED
- Actinides
- ADP
- ADR
- AI
- Alkali Metals
- Alkaline Earth Metals
- Anharmonic Motion
- Anomalous Dispersion Refinement
- Aspherical
- Atoms in Molecules
- Automation
- Bond Distances
- Bonding Analysis
- Bonding Descriptors
- Charge Density
- Charge Density Analysis
- Chemical Bonding
- Chemical Crystallography
- Chemical Intuition
- Conformers
- Containerisation
- Coordination Compounds
- Correlations
- Cr(I)-Cr(I) Bond
- Cryo-EM
- Crystallography
- Cumulenes
- D-Orbital Population
- Data Analysis
- Data Collection
- Data Quality
- Data Reduction
- Database
- Delocalization Index
- Density Matrix
- DESY
- DFT
- Diffraction
- Diffractometer
- Disorder
- Docker
- Docking
- Electron Density
- Electron Diffraction
- Electrons
- Electrostatic Complementarity
- Ellipticity
- Error Analysis
- Experimental Electronic Structure
- Ferroelectricity
- Fluorine
- Functional Materials
- Global Phasing Ltd.
- Gold(I)
- H Atom Location
- H-Bonding
- Halides
- Halogens
- HAR
- High-Accuracy
- High-Precision
- High-Pressure Diffraction
- Hirshfeld-Atom-Refinement
- ImgCIF
- Intensity Data
- Intermolecular Interactions
- INVARIOM
- 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
- NMR
- NMR Crystallography
- NNMs
- NoMoRe
- Non-Nuclear Maxima
- Non-Spherical Scattering Factors
- Normal Mode Refinement
- NOSPHERA2
- Organic Nanocrystals
- Oxidation State
- P14
- Pancake Bond
- PETRA III
- Photons
- Polymorphism
- Protein Crystallography
- Protein Dictionary
- Protein-Ligand Complex
- Proton Tautomerism
- PTB
- QCrBox
- QTAIM
- Quality Framework
- Quantum Crystallography
- Quantum Crystals
- Quantum Materials
- Quantum Mechanics
- Radicals
- Raw Diffraction Data
- Real-Space Analysis
- Routine Structures
- Salt vs Co-Crystal
- 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
- Workflows
- X-Ray
- X-Ray Diffraction
- X-Ray Wavefunction Refinement
- XCW
- XRW