Efficient and Accurate Estimation of Electronic Polarization Energies for Organic Semiconductors: An Embedding Charge Quantum Mechanics/Continuum Dielectric Model-Reference-Cited by-同舟云学术

Efficient and Accurate Estimation of Electronic Polarization Energies for Organic Semiconductors: An Embedding Charge Quantum Mechanics/Continuum Dielectric Model

Published:2024-06-13 Issue:12 Volume:20 Page:5115-5121
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hu Taiping¹²,Han Guangchao¹,Guo Yuan³,Yu Kuang⁴^ORCID,Yi Yuanping¹²^ORCID

Affiliation:

1. Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, CAS Research/Education Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China

2. University of Chinese Academy of Sciences, Beijing 100049, China

3. Faculty of Light Industry, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China

4. Tsinghua-Berkeley Shenzhen Institute and Institute of Materials Research (iMR), Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, China

Funder

Ministry of Science and Technology of the People's Republic of China

Youth Innovation Promotion Association of the Chinese Academy of Sciences

National Natural Science Foundation of China

Chinese Academy of Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00244

Reference50 articles.

1. Electroluminescence in conjugated polymers

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5. Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics