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Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be(4)B(8) Cluster at Different Temperatures

Lowest-energy structures, the distribution of isomers, and their molecular properties depend significantly on geometry and temperature. Total energy computations using DFT methodology are typically carried out at a temperature of zero K; thereby, entropic contributions to the total energy are neglec...

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Detalles Bibliográficos
Autores principales:	Buelna-García, Carlos Emiliano, Robles-Chaparro, Eduardo, Parra-Arellano, Tristan, Quiroz-Castillo, Jesus Manuel, del-Castillo-Castro, Teresa, Martínez-Guajardo, Gerardo, Castillo-Quevedo, Cesar, de-León-Flores, Aned, Anzueto-Sánchez, Gilberto, Martin-del-Campo-Solis, Martha Fabiola, Mendoza-Wilson, Ana Maria, Vásquez-Espinal, Alejandro, Cabellos, Jose Luis
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8271876/ https://www.ncbi.nlm.nih.gov/pubmed/34203563 http://dx.doi.org/10.3390/molecules26133953

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