A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements…

By Stefan Grimme, Christoph Bannwarth, Philip Shushkov. Journal of Chemical Theory and Computation, 2017

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Extended tight‐binding quantum chemistry methods (2020, background): “The GFN1- and GFN2-xTB methods already proved to be fast and robust semiempirical optimization tools for computing reasonably accurate molecular structures with elements up to radon.(49,53,106,107) To substantiate this statement, we summarize their performance for well-established and recently publi”
Mol* Viewer: modern web app for 3D visualization and analysis of large biomolecular structures (2021, methodology): “Visualization of molecular orbitals and the electron density obtained using semiempirical GFN1-xTB method (34,35) (used at https://envision.”
QMugs, quantum mechanical properties of drug-like molecules (2022, positive): “Conformers were generated using RDKit (http://www.rdkit.org) and GFN2-xTB 26–29 .”