Session 9

Implementation of density matrix tight-binding (PTB) for quantum crystallographic refinement in NoSpherA2

Implementation of density matrix tight-binding (PTB) for quantum crystallographic refinement in NoSpherA2

The computational cost associated with simulations of large … presents a significant challenge to the adoption of quantum crystallographic refinement as a standard refinement tool. A possibility to improve computational time, without sacrificing much accuracy is the use of semiempirical methods, which use empirical parameters..

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The 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.

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