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Quantum Crystallographic Bonding Analysis
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 MoreAdvancements in the Aspherical Electron Density Modeling for Small Molecules and Macromolecules with the MATTS Data Bank
Recent efforts have focused on extending the MATTS data bank to cover unusual chemical topologies in small molecules. A key component involved machine learning-driven tools…
Read MoreInvestigating f-block metal-metal bonding by quantum crystallography
In this work, we want to present our advances of quantum crystallography into actinide-actinide bonding at the hands of two recently found Th3 clusters, one of which is a dianion, the other a mono-anion. Hirshfeld-Atom-Refinement was employed to get an accurate structure of both clusters
Read MoreMapping the favourable character of intermolecular contacts
Structure-based methods including docking and scoring of ligands aim to select the best potential hits for in vitro assays by ranking them according to predicted binding affinities. Virtual screening is based on docking programs providing several poses of the ligand within a binding site and a score attributed to each pose.
Read MoreQuantitative 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 MoreValence Electron Topology of compressed. Sodium -- a case study
One distinctive feature of compressed alkali and alkaline earth elementsis the presence of non-nuclear maxima (NNMs)—regions of localized electron density in the interstitial spaces of the structure, often associated with electride behaviour.
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…
Read MoreThe Segregated Atom Model for the refinement of high-resolution diffraction experiments
We aim to include chemical bonding effects within the refinement techniques from structural biology by integrating covalent bond analysis methodologies with contemporary structure refinement techniques.
Read MoreChemical Bonding - Everything a Chemist Wants to Know!?
The different concepts of chemical bonding are not only relevant for molecular chemistry, but also for us materials chemists dealing with extended solids.
Read MoreDevelopment 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 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