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Development of a Reference Database for Chemical Bonding Analysis
The different concepts of chemical bonding are not only relevant for molecular chemistry, but also for us materials chemists dealing with extended solids.
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 MoreRound Table discussion
Various topics in quantum crystallography will be discussed in a round table format.
Read MoreSimilarities and Differences in the Electron Density of Cumulated and Conjugated Systems
QTAIM calculations were conducted to shed light on the nature of bonds in even and odd cumulated systems, with n = 3, 4, 5 and 6, functionalized with alkyls, aryls and N-heterocyclic carbenes (NHCs).
Read MoreThe agreement between DFT and CASSCF of a Cr(I)-Cr(I) study
The metal-metal interaction fascinated scientist for many years. In this study, the Cr(I)-Cr(I) bond of complex S was studied by both single- and multi-determinant approaches.
Read MoreStructural and optical properties of benzotriazole-based 2D hybrid perovskites
Over the past decade, hybrid organic-inorganic perovskites (HOIPs) have received significant research consideration mainly because of their use as active layers in perovskite solar cells
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