中国科学院机构知识库网格系统: 检索

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	Raman Spectroscopic and Theoretical Study of Scandium Fluoride and Oxyfluoride Anions in Molten FLiNaK 期刊论文 OAI收割 JOURNAL OF PHYSICAL CHEMISTRY B, 2020, 卷号: 124, 期号: 30, 页码: 6671-6678 作者: Wang, CY; Chen, XT; Wei, R; Gong, Y \| 收藏 \| 浏览/下载：20/0 \| 提交时间：2021/09/06 DENSITY-FUNCTIONAL THEORY HIGH-TEMPERATURE NMR BIS(TRIFLUOROMETHANESULFONYL) IMIDE ANION IONIC LIQUID VIBRATIONAL-SPECTRA RARE-EARTH MOLECULAR-DYNAMICS LOCAL-STRUCTURE BINARY MELTS BASIS-SET
	POSS-tetraaniline modified graphene for active corrosion protection of epoxy-based organic coating 期刊论文 OAI收割 CHEMICAL ENGINEERING JOURNAL, 2020, 卷号: 383 作者: Ye, Yuwei; Yang, Dongping; Zhang, Dawei; Chen, Hao; Zhao, Haichao \| 收藏 \| 浏览/下载：53/0 \| 提交时间：2020/12/16 VIBRATIONAL-SPECTRA PHYSICAL-PROPERTIES ANILINE TRIMER POLYANILINE ANTICORROSION ENHANCEMENT NANOTUBES SURFACE OXIDE PERFORMANCE
	Vibrational modes in La2Zr2O7 pyrochlore irradiated with disparate electrical energy losses 期刊论文 OAI收割 CHINESE PHYSICS B, 2019, 卷号: 28, 期号: 11, 页码: 5 作者: Zhang, Sheng-Xia; Liu, Jie; Xie, Hua; Xu, Li-Jun; Hu, Pei-Pei \| 收藏 \| 浏览/下载：20/0 \| 提交时间：2022/01/19 pyrochlore heavy ion irradiation vibrational spectra phase transition
	Theoretical insights into excited-state process for the novel 2,3-bis[(4-diethylamino-2-hydroxybenzylidene)amino]but-2-enedinitrile system 期刊论文 OAI收割 JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 页码: 8 作者: Xu, Lei; Zhang, Tianjie; Yang, Dapeng; Zhang, Qiaoli \| 收藏 \| 浏览/下载：64/0 \| 提交时间：2019/12/02 charge redistribution ESDPT intramolecular hydrogen bonds IR vibrational spectra potential energy curves
	A TD-DFT investigation of the photo-induced excited state intramolecular proton transfer dynamics for the novel 5,5 '-(9,9-dihexyl-9H-fluorene-2,7-diyl)bis(2-benzo[d]thiazol-2-yl)phenol) system 期刊论文 OAI收割 JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 页码: 7 作者: Yang, Dapeng; Song, Xiaoyan; Zhang, Tianjie; Gao, Haiyan \| 收藏 \| 浏览/下载：59/0 \| 提交时间：2019/12/02 charge density difference dual hydrogen bonds electronic densities infrared vibrational spectra potential energy surfaces
	Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation 期刊论文 OAI收割 SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 210, 页码: 159-164 作者: Song, Xiaoyan; Zhang, Tianjie; Zhang, Qiaoli; Yang, Dapeng; Yang, Guang \| 收藏 \| 浏览/下载：62/0 \| 提交时间：2019/06/20 Dual intramolecular hydrogen bonds Steady state spectra Infrared vibrational spectra Frontier molecular orbital Charge density difference Potential energy surface
	Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: a theoretical investigation 期刊论文 iSwitch采集 Spectrochimica acta part a-molecular and biomolecular spectroscopy, 2019, 卷号: 210, 页码: 159-164 作者: Yang, Dapeng; Yang, Guang; Jia, Min; Song, Xiaoyan; Zhang, Qiaoli 收藏 \| 浏览/下载：76/0 \| 提交时间：2019/05/08 Dual intramolecular hydrogen bonds Steady state spectra Infrared vibrational spectra Frontier molecular orbital Charge density difference Potential energy surface
	Infrared Spectroscopic and Theoretical Studies of the 3d Transition Metal Oxyfluoride Molecules 期刊论文 OAI收割 INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 15, 页码: 9796-9810 作者: Wei, R; Fang, ZT; Vasiliu, M; Dixon, DA; Andrews, L \| 收藏 \| 浏览/下载：42/0 \| 提交时间：2020/10/16 DENSITY-FUNCTIONAL CALCULATIONS 2ND-ORDER PERTURBATION-THEORY COUPLED-CLUSTER THEORY MATRIX-ISOLATION OXYGEN DIFLUORIDE BENCHMARK CALCULATIONS ELECTRONIC-STRUCTURE VIBRATIONAL-SPECTRA TRIPLE EXCITATIONS CORRELATION-ENERGY
	Structural, vibrational, and thermodynamic properties of gamma-Na2TiO3: First-principles and experimental studies 期刊论文 OAI收割 CERAMICS INTERNATIONAL, 2018, 卷号: 44, 期号: 2, 页码: 2065-2073 作者: Meng, Fancheng; Liu, Yahui; Wang, Lina; Chen, Desheng; Zhao, Hongxin \| 收藏 \| 浏览/下载：41/0 \| 提交时间：2018/01/19 Na2tio3 First-principles Calculation Vibrational Spectra Thermodynamic Properties