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 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…
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