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Mapping the Finite-Temperature Behavior of Conformations to Their Potential Energy Barriers: Case Studies on Si(6)B and Si(5)B Clusters

[Image: see text] Dynamical simulations of molecules and materials have been the route to understand the rearrangement of atoms within them at different temperatures. Born–Oppenheimer molecular dynamical simulations have further helped to comprehend the reaction dynamics at various finite temperatur...

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Detalles Bibliográficos
Autores principales:	Maneri, Asma H., Singh, Chandrodai Pratap, Kumar, Ravi, Maibam, Ashakiran, Krishnamurty, Sailaja
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8867552/ https://www.ncbi.nlm.nih.gov/pubmed/35224380 http://dx.doi.org/10.1021/acsomega.1c06654

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