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	Noncovalent interactions between O6-corona[6]arene nanorings and fullerenes C60 and C70: Atypical ring ball-shaped host-guest systems 期刊论文 Journal of Physical Organic Chemistry, 2019, 卷号: 32 作者: Yuan, Kun; Zhao, Rui-Sheng; Li, Meng-Yang; Liu, Yan-Zhi; Yuan, Zhao 收藏 \| 浏览/下载：92/0 \| 提交时间：2019/11/19 Fluorescence emission spectroscopy Host guest complexes Non-covalent interaction Polarizable continuum model Reduced density gradients Theoretical calculations Thermodynamic information Time dependent density functional theory
	Theoretical Studies on the Fluorescence Enhancement of Benzaldehydes by Intermolecular Hydrogen Bonding 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY B, 2019, 卷号: 123, 页码: 884-890 作者: Su, Yan; Li, Keyao; Yu, Xueke 收藏 \| 浏览/下载：32/0 \| 提交时间：2019/12/02 Aldehydes Chlorine compounds Density functional theory Energy gap Excited states Fluorescence Methanol Quenching, Fluorescence enhancement Fluorescence quenching mechanism Hydroxy groups Intermolecular hydrogen bonding Non-radiative transitions Proximity effects Theoretical study Time dependent, Hydrogen bonds
	Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems 期刊论文 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2019, 卷号: 9, 期号: 6 作者: Zheng, Qijing; Chu, Weibin; Zhao, Chuanyu; Zhang, Lili; Guo, Hongli 收藏 \| 浏览/下载：7/0 \| 提交时间：2019/12/05 excited carrier dynamics Hefei-NAMD nonadiabatic molecular dynamics real-time time-dependent density functional theory
	Theoretical study of charge-transport and optical properties of organic crystals: 4,5,9,10-pyrenediimides 期刊论文 IUCRJ, 2019, 卷号: 6, 页码: 603-609 作者: Huang, Jin-Dou; Yu, Kun; Huang, Xiaohua; Chen, Dengyi; Wen, Jing 收藏 \| 浏览/下载：3/0 \| 提交时间：2019/12/11 pyrenediimides charge-carrier mobility time-dependent density functional theory structure-property relationships
	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：9/0 \| 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
	A binding model study on TNP fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diy1)dibenzoic acid 期刊论文 JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2018, 卷号: 367, 页码: 282-289 作者: Yang, Yanqiang; Ma, Yinhua; Zhao, Jinfeng; Liu, Jianyong; Chu, Tianshu 收藏 \| 浏览/下载：120/0 \| 提交时间：2019/06/20 Binding model Time-dependent density functional theory Weak interactions TNP sensing Photoinduced electron transfer Binding energy
	A binding model study on tnp fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diy1)dibenzoic acid 期刊论文 Journal of photochemistry and photobiology a-chemistry, 2018, 卷号: 367, 页码: 282-289 作者: Ma, Yinhua; Zhao, Jinfeng; Liu, Jianyong; Yang, Yanqiang; Chu, Tianshu 收藏 \| 浏览/下载：139/0 \| 提交时间：2019/05/08 Binding model Time-dependent density functional theory Weak interactions Tnp sensing Photoinduced electron transfer Binding energy
	Aerobic Solid State Red Phosphorescence from Benzobismole Monomers and Patternable Self-Assembled Block Copolymers. 期刊论文 Angewandte Chemie, 2018, 卷号: 57, 页码: 14841-14846 作者: Parke Sarah M; Hupf Emanuel; Matharu Gunwant K; de Aguiar Inara; Xu Letian 收藏 \| 浏览/下载：3/0 \| 提交时间：2019/11/26 heterocycles block copolymers bismuth time-dependent density functional theory phosphorescence
	Long Carrier Lifetimes in PbI2-Rich Perovskites Rationalized by Ab Initio Nonadiabatic Molecular Dynamics 期刊论文 ACS ENERGY LETTERS, 2018, 卷号: 3, 页码: 1868-1874 作者: Tong, Chuan-Jia; Li, Linqiu; Liu, Li-Min; Prezhdo, Oleg V. 收藏 \| 浏览/下载：10/0 \| 提交时间：2019/12/30 Carrier concentration Carrier lifetime Chemical bonds Density functional theory Electric fields Electron-phonon interactions Layered semiconductors Molecular dynamics organic-inorganic materials Perovskite Positive ions Quantum theory Solar energy Charge carrier recombination High frequency phonons Hybrid organic-inorganic Non-adiabatic coupling Nonadiabatic molecular dynamics Solar energy applications Strong electric fields Time dependent density functional theory Lead compounds

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