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	Terahertz spectroscopy and solid-state density functional theory calculations of structural isomers: Nicotinic acid, isonicotinic acid and 2-picolinic acid 期刊论文 OAI收割 modern physics letters b, 2017, 卷号: 31, 期号: 13 作者: Ding, Ling; Fan, Wen-Hui; Chen, Xu; Chen, Ze-You; Song, Chao 收藏 \| 浏览/下载：70/0 \| 提交时间：2017/06/14 Terahertz spectra isomers solid-state density functional theory vibrational modes
	Terahertz Spectra of Ninhydrin and Indane-1,2,3-Trione 期刊论文 OAI收割 JOURNAL OF INFRARED MILLIMETER AND TERAHERTZ WAVES, 2017, 卷号: 38, 期号: 7, 页码: 896-908 作者: Zou, T; Li, SP; Pan, TT; Zhang, B; Yu, Z \| 收藏 \| 浏览/下载：32/0 \| 提交时间：2018/08/30 Density-functional Theory Time-domain Spectroscopy Solid-state Pulsed Spectroscopy Vibrational-spectra Crystal-structure Thz Spectroscopy Dehydration Monohydrate Acid
	Stabilization of graphene nanopore 期刊论文 OAI收割 Proceedings of the National Academy of Sciences of the United States of America, 2014, 卷号: 111, 期号: 21, 页码: 7522-7526 J. Lee; Z. Q. Yang; W. Zhou; S. J. Pennycook; S. T. Pantelides; M. F. Chisholm 收藏 \| 浏览/下载：33/0 \| 提交时间：2014/07/03 self-healing process nanopore stabilization STEM imaging density-functional theory solid-state nanopore single-stranded-dna silicon carbon water desalination nanoscale membrane gas
	Terahertz study of L-asparagine and its monohydrate 期刊论文 OAI收割 ACTA PHYSICA SINICA, 2014, 卷号: 63, 期号: 13 Yang, JQ; Li, SX; Zhao, HW; Zhang, JB; Yang, N; Jing, DD; Wang, CY; Han, JG 收藏 \| 浏览/下载：43/0 \| 提交时间：2015/03/13 TIME-DOMAIN SPECTROSCOPY DENSITY-FUNCTIONAL THEORY SOLID-STATE VIBRATIONAL-MODES AMINO-ACIDS SPECTRA RELAXATION
	Electronic Structure and Optical Properties of Dianionic and Dicationic pi-Dimers 期刊论文 OAI收割 JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 卷号: 114, 期号: 26, 页码: 6972 Li, YZ; Li, HX; Zhao, XM; Chen, MD 收藏 \| 浏览/下载：25/0 \| 提交时间：2013/09/17 DENSITY-FUNCTIONAL THEORY CONJUGATED MOLECULES PRECURSOR COMPLEX CHARGE-TRANSFER SOLID-STATE LONG SALTS BOND EXCITATIONS 2-ELECTRON
	Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations 期刊论文 OAI收割 JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 23, 页码: 12 作者: Hu, Chao-Hao; Oganov, A. R.; Wang, Y. M.; Zhou, H. Y.; Lyakhov, A. \| 收藏 \| 浏览/下载：38/0 \| 提交时间：2021/02/02 ab initio calculations beryllium compounds crystal structure density functional theory desorption energy gap enthalpy ground states heat of formation high-pressure solid-state phase transformations hydrogen storage lithium compounds space groups
	Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations 期刊论文 OAI收割 JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 23, 页码: 12 作者: Hu, Chao-Hao; Oganov, A. R.; Wang, Y. M.; Zhou, H. Y.; Lyakhov, A. \| 收藏 \| 浏览/下载：37/0 \| 提交时间：2021/02/02 ab initio calculations beryllium compounds crystal structure density functional theory desorption energy gap enthalpy ground states heat of formation high-pressure solid-state phase transformations hydrogen storage lithium compounds space groups
	Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations 期刊论文 OAI收割 Journal of Chemical Physics, 2008, 卷号: 129, 期号: 23 C. H. Hu; A. R. Oganov; Y. M. Wang; H. Y. Zhou; A. Lyakhov; J. Hafner 收藏 \| 浏览/下载：23/0 \| 提交时间：2012/04/13 ab initio calculations beryllium compounds crystal structure density functional theory desorption energy gap enthalpy ground states heat of formation high-pressure solid-state phase transformations hydrogen storage lithium compounds space groups hydrogen-storage materials density-functional calculations lithium-beryllium hydrides augmented-wave method light-metal hydrides electronic-structure aluminum hydrides phase-transition stability csmgh3