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- W2791280147 endingPage "2379" @default.
- W2791280147 startingPage "2370" @default.
- W2791280147 abstract "The Density Overlap Region Indicator (DORI) is a density-based scalar field that reveals covalent bonding patterns and noncovalent interactions in the same value range. This work goes beyond the traditional static quantum chemistry use of scalar fields and illustrates the suitability of DORI for analyzing geometrical and electronic signatures in highly fluxional molecular systems. Examples include a dithiocyclophane, which possesses multiple local minima with differing extents of π-stacking interactions and a temperature dependent rotation of a molecular rotor, where the descriptor is employed to capture fingerprints of CH-π and π-π interactions. Finally, DORI serves to examine the fluctuating π-conjugation pathway of a photochromic torsional switch (PTS). Attention is also placed on postprocessing the large amount of generated data and juxtaposing DORI with a data-driven low-dimensional representation of the structural landscape." @default.
- W2791280147 created "2018-03-29" @default.
- W2791280147 creator A5001328903 @default.
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- W2791280147 creator A5021241296 @default.
- W2791280147 creator A5026348547 @default.
- W2791280147 creator A5028896750 @default.
- W2791280147 date "2018-03-23" @default.
- W2791280147 modified "2023-10-02" @default.
- W2791280147 title "Analyzing Fluxional Molecules Using DORI" @default.
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