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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Detalles Bibliográficos
Autores principales: Hu, Yunfeng, Ounkham, Phonemany, Marsalek, Ondrej, Markland, Thomas E., Krishmoorthy, Bala, Clark, Aurora E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7973227/
https://www.ncbi.nlm.nih.gov/pubmed/33748074
http://dx.doi.org/10.3389/fchem.2021.624937

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7973227/
https://www.ncbi.nlm.nih.gov/pubmed/33748074
http://dx.doi.org/10.3389/fchem.2021.624937

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