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浏览/检索结果: 共6条，第1-6条 帮助 限定条件 专题：兰州理工大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 The electronic structures and excitation properties of three mesopentafluorophenyl substituted zinc porphyrin-fullerene dyad 期刊论文 JOURNAL OF MOLECULAR STRUCTURE, 2018, 卷号: 1173, 页码: 398-405 作者:  Lu, Xiao-Juan;  Zhang, Cai-Rong;  Shen, Yu-Lin;  Wu, You-Zhi;  Liu, Zi-Jiang 收藏  |  浏览/下载：13/0  |  提交时间：2019/11/15 Porphyrin fullerene dyad  Electronic structures  Excited states  Density functional theory  Time dependent density functional theory   The electronic structures and excitation properties of three meso-pentafluorophenyl substituted zinc porphyrin–fullerene dyad 期刊论文 Journal of Molecular Structure, 2018, 卷号: 1173, 页码: 398-405 作者:  Lu, Xiao-Juan;  Zhang, Cai-Rong;  Shen, Yu-Lin;  Wu, You-Zhi;  Liu, Zi-Jiang 收藏  |  浏览/下载：0/0  |  提交时间：2020/11/14 Charge transfer  Electronic structure  Excited states  Fullerenes  Geometry  Molecular orbitals  Optoelectronic devices  Porphyrins  Structural properties  Zinc  Highest occupied molecular orbital  Lowest unoccupied molecular orbital  Optoelectronic properties  Partial delocalization  Porphyrin fullerenes  Synergistic enhancement  Time dependent density functional theory  Transient intermediate   Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model 期刊论文 INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2018, 卷号: 19, 期号: 4 作者:  Xu, Peng;  Zhang, Cai-Rong;  Wang, Wei;  Gong, Ji-Jun;  Liu, Zi-Jiang 收藏  |  浏览/下载：8/0  |  提交时间：2019/11/15 excited states  ab initio  density functional theory  donor-acceptor complexes  charge transfer   Theoretical Study of the Local and Charge-Transfer Excitations in Model Complexes of Pentacene-C-60 Using Tuned Range-Separated Hybrid Functionals 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 卷号: 10, 期号: 6, 页码: 2379-2388 作者:  Zhang, Cai-Rong;  Sears, John S.;  Yang, Bing;  Aziz, Saadullah G.;  Coropceanu, Veaceslav 收藏  |  浏览/下载：3/0  |  提交时间：2019/11/15 A 9,9′-bianthracene-cored molecule enjoying twisted intramolecular charge transfer to enhance radiative-excitons generation for highly efficient deep-blue OLEDs 期刊论文 Organic Electronics, 2013, 卷号: 14, 期号: 3, 页码: 915-925 作者:  Zhang, Peng;  Dou, Wei;  Ju, Zhenghua;  Yang, Lizi;  Tang, Xiaoliang 收藏  |  浏览/下载：0/0  |  提交时间：2020/11/14 Anthracene  Electronic structure  Excited states  Excitons  Fluorescence  Organic light emitting diodes (OLED)  Supercomputers  Charge transfer excitons  Deep blue oled  Electro-luminescent  Fluorescent emitters  Inter-system crossings  Radiative excitons  Singlet excitons  Twisted intra-molecular charge transfers   Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals 期刊论文 Journal of Chemical Physics, 2011, 卷号: 135, 期号: 15 作者:  Sears, John S.;  Koerzdoerfer, Thomas;  Zhang, Cai-Rong;  Brédas, Jean-Luc 收藏  |  浏览/下载：4/0  |  提交时间：2020/11/14 Ground state  Chemical applications  Hartree-Fock exchanges  Large effective  Orbital instability  Separation parameters  Time dependent  Time dependent density functional theory  Triplet energy