Výsledky vyhledávání - "Spencer M. Yeager"

ColorLab: Visualizing Color from Absorbance Spectra

Autor: Spencer M. Yeager, Michael A. Anderson, Priscilla Babiak, Bryon W. Larson, Erin L. Ratcliff

We present here the first public release of ColorLab, a Python-based program that can convert absorbance spectra into color images. It was designed for use with organic photovoltaic (OPV) materials and blends, which represent a myriad of colors based

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9dda06beb0c74816fa7fdee654e5ace7
https://doi.org/10.26434/chemrxiv-2022-g5v90

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MRMP2, CCSD(T), and DFT Calculations of the Isomerization Barriers for the Disrotatory and Conrotatory Isomerizations of 3-Aza-3-ium-dihydrobenzvalene, 3,4-Diaza-3-ium-dihydrobenzvalene, and 3,4-Diaza-diium-dihydrobenzvalene

Autor: Kari L. Copeland, William P. Earwood, Steven R. Davis, Spencer M. Yeager, Jeffrey D. Veals, Kimberley N. Poland

Publikováno v: The Journal of Physical Chemistry A. 121:8899-8911

The isomerizations of 3-aza-3-ium-dihydrobenzvalene, 3,4-diaza-3-ium-dihydrobenzvalene, and 3,4-diaza-diium-dihydrobenzvalene to their respective cyclic-diene products have been studied using electronic structure methods with a multiconfigurational w

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e073b426d3b82ae100a3cbe21d0a15f
https://doi.org/10.1021/acs.jpca.7b08227

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