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Comparison of DFT Basis Sets for Organic Dyes

发表日期 July 20, 2022 (DOI: https://doi.org/10.54985/peeref.2207p2702048)

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作者

Kaden Shaw1 , Maia Ketteridge1 , Lan Li1
  1. Boise State University

会议/活动

Idaho Conference of Undergraduate Research, July 2022 (虚拟会议)

海报摘要

A comparison of 3 different basis sets in DFT and TD-DFT calculations on Squaraine and Cy5 dyes.

关键词

DFT, TD-DFT, Dye, Physics, Chemistry, Material science

研究领域

Chemistry, Nanoengineering, Material Sciences

参考文献

  1. Biaggne, A., Knowlton, W. B., Yurke, B., Lee, J. & Li, L. Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations. Molecules 26, 524 (2021).
  2. Barcenas, G. et al. First-principles studies of substituent effects on squarainedyes. RSC Adv. 11, 19029–19040 (2021).
  3. Gaussian 16, Revision C.01 M.J. Frisch, et al.

基金

  1. National Science Foundation (No. XC-1950305)

补充材料

暂无数据

附加信息

利益冲突
None declared.
数据可用性声明
The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.
知识共享许可协议
Copyright © 2022 Shaw et al. This is an open access work distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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引用
Shaw, K., Ketteridge, M., Li, L. Comparison of DFT Basis Sets for Organic Dyes [not peer reviewed]. Peeref 2022 (poster).
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