Modeling of photoactive conjugated donor–acceptor copolymers: the effect of the exact HF exchange in DFT functionals on geometries and gap energies of oligomer and periodic models
Author:
Affiliation:
1. Department of Chemistry and Bioengineering
2. Tampere University of Technology
3. Tampere, Finland
Abstract
Commonly used density functionals including an optimally tuned OT-ωB97X functional are benchmarked on oligomer and periodic models of donor–acceptor copolymers.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP01165A
Reference70 articles.
1. Cascade hole transport in efficient green phosphorescent light-emitting devices achieved by layer-by-layer solution deposition using photocrosslinkable-conjugated polymers containing oxetane side-chain moieties
2. Selenophene-DPP donor–acceptor conjugated polymer for high performance ambipolar field effect transistor and nonvolatile memory applications
3. Tandem polymer solar cells featuring a spectrally matched low-bandgap polymer
4. Polymer solar cells
Cited by 27 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
1. Exploring the Chemical Reactivity andBioactivity of Romidepsin: A CDFT-BasedComputational Peptidology Study;2023-11-01
2. Quantum mechanical assessment on the optical properties of capsanthin conformers;Journal of Computational Chemistry;2023-08-07
3. Evaluating the impact of Hartree–Fock exact exchange on the performance of global hybrid functionals for the vertical excited-state energies of fused-ring electron acceptors using TD-DFT;Physical Chemistry Chemical Physics;2022
4. Theoretical exploration of optoelectronic performance of PM6:Y6 series-based organic solar cells;Surfaces and Interfaces;2021-10
5. Charge conductivity in donor–acceptor polymer dispersions measured with time-resolved terahertz spectroscopy;Chemical Physics;2021-01
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3