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Electron Diffraction for Charge Density Studies: Historical Perspectives and Modern Data Processing Considerations
Charge density research and electron diffraction share well-established historical connection. This presentation provides a concise overview of various electron diffraction and microscopy techniques capable of yielding valuable charge density information
Read MoreQuantum crystallography and NMR crystallography
A weakness of current NMR crystallography for organic solids is the relatively poor positioning of H by independent atom modelling in XRD refinement. In order to obtain reasonable agreement with NMR data
Read MoreData Quality
Crystallography has established a de-facto, well-understood, level of quality in its data over many decades. This is largely based on a long history of standardised instrumentation
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 MoreDefining 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
Read MoreQCrBox: A Containerised Platform for Quantum Crystallographic Workflows
We will report on our progress to build a similarly user-friendly platform, that focusses on reducing practical barriers such as complex multi-software workflows, interoperability challenges, and installation difficulties across diverse operating systems and software dependencies.
Read MoreThe QCr CIF Dictionary
An update on the QCr CIF dictionary, which is currently under development.
Read MoreHirshfeld 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…
Read MoreQuantum Crystallographic Investigation of Two-Electron Multicentre Bonds in Radical Systems
We present a systematic quantum crystallographic investigation of various 2e/mc-bonded radical systems, ranging from discrete dimers to 2D arrays. The simplest systems studied include TCNE radical anion dimers, while more complex systems feature 2D arrays of TCNQ radical anions with partial charges of −1/2.
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