IEEE transactions on visualization and computer graphics
BondMatcher: H-Bond Stability Analysis in Molecular Systems.
Thomas Daniel, Malgorzata Olejniczak, Julien Tierny
Published: 202510.1109/TVCG.2025.3634636
Abstract
This application paper investigates the stability of hydrogen bonds (H-bonds), as characterized by the Quantum Theory of Atoms in Molecules (QTAIM). First, we contribute a database of 4544 electron densities associated to four isomers of water hexame…
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