Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

Nuclear quantum effects (NQEs) are known to impact a number of features associated with chemical reactivity and physicochemical properties, particularly for light atoms and at low temperatures. In the imaginary time path integral formalism, each atom is mapped onto a “ring polymer” whose spread is r...

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Bibliografiske detaljer
Udgivet i:Front Chem
Main Authors: Hu, Yunfeng, Ounkham, Phonemany, Marsalek, Ondrej, Markland, Thomas E., Krishmoorthy, Bala, Clark, Aurora E.
Format: Artigo
Sprog:Inglês
Udgivet: Frontiers Media S.A. 2021
Fag:
Chemistry
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7973227/
https://ncbi.nlm.nih.gov/pubmed/33748074
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2021.624937
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