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宁波材料技术与工程研... [5]
高能物理研究所 [3]
理论物理研究所 [2]
新疆理化技术研究所 [1]
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期刊论文 [11]
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Physics [11]
Chemistry [3]
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Microwave-assisted ammonia modification of activated carbon for effective removal of phenol from wastewater: DFT and experiment study
期刊论文
APPLIED SURFACE SCIENCE, 2020, 卷号: 518
作者:
Liu, Xiaoyang
;
Han, Yingying
;
Cheng, Yuchuan
;
Xu, Gaojie
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  |  
浏览/下载:17/0
  |  
提交时间:2020/12/16
ADSORPTIVE REMOVAL
FUNCTIONAL-GROUPS
AQUEOUS-SOLUTION
SURFACE
CHLOROPHENOLS
PERFORMANCE
NANOTUBES
MOLECULES
MECHANISM
OXIDATION
Pressure-induced superconductivity and topological phase transitions in the topological nodal-line semimetal SrAs3
期刊论文
NPJ QUANTUM MATERIALS, 2020, 卷号: 5, 期号: 1
作者:
Cheng, Erjian
;
Xia, Wei
;
Shi, Xianbiao
;
Yu, Zhenhai
;
Wang, Lin
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  |  
浏览/下载:39/0
  |  
提交时间:2020/12/16
CRYSTALLINE INSULATOR
CRITICAL FIELD
SCHEMES
SURFACE
STATES
Complexation of trivalent lanthanides and actinides with diethylenetriaminepentaacetic acid: Theoretical unraveling of bond covalency
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2020, 卷号: 299
作者:
Chen, Yan-Mei
;
Wang, Cong-Zhi
;
Wu, Qun-Yan
;
Lan, Jian-Hui
;
Chai, Zhi-Fang
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  |  
浏览/下载:70/0
  |  
提交时间:2020/12/16
SEGMENTED CONTRACTION SCHEME
ELECTRON-DENSITY
STRUCTURAL DETERMINATION
OPTICAL SPECTROSCOPY
METAL-COMPLEXES
BASIS-SETS
ENERGY
EXTRACTION
SEPARATION
9-COORDINATE
Coordination behavior of uranyl with PDAM derivatives in solution: Combined study with ESI-MS and DFT
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2020, 卷号: 300
作者:
Kong, Xiang-He
;
Wu, Qun-Yan
;
Zhang, Xin-Rui
;
Wang, Cui
;
Hu, Kong-Qiu
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  |  
浏览/下载:7/0
  |  
提交时间:2020/12/16
SEGMENTED CONTRACTION SCHEME
DENSITY-FUNCTIONAL THEORY
SELECTIVE EXTRACTION
MASS-SPECTROMETRY
LIGAND
COMPLEXES
ACTINIDES
SEPARATION
ELEMENTS
EU(III)
Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides ABO(2)
期刊论文
PHYSICAL REVIEW LETTERS, 2020, 卷号: 124, 期号: 16
作者:
Si, Liang
;
Xiao, Wen
;
Kaufmann, Josef
;
Tomczak, Jan M.
;
Lu, Yi
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  |  
浏览/下载:106/0
  |  
提交时间:2020/12/16
ELECTRONIC-STRUCTURE CALCULATIONS
EPITAXIAL THIN-FILMS
TRANSITION
HYDRIDE
DYNAMICS
BA
Properties of Single-Layer Boron Sheets: First-Principle Study through MatCloud Platform
期刊论文
COMMUNICATIONS IN THEORETICAL PHYSICS, 2017, 卷号: 68, 期号: 1, 页码: 125-130
作者:
Wang, ZG
;
Yang, XY
;
Qin, SJ
;
Wang, CL
;
Yang, XY (reprint author), Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China.
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  |  
浏览/下载:22/0
  |  
提交时间:2017/12/21
First Principles
Boron Monolayer Structure
Electronic Properties
Matcloud
Structural, electronic, and magnetic properties in FeAlAun (n=1-6) clusters: A first-principles study
期刊论文
CHINESE PHYSICS B, 2015, 卷号: 24, 期号: 6, 页码: 67101
作者:
Zhang, JF
;
Zhang, M
;
Zhao, YW
;
Zhang, HY
;
Zhao, LN
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  |  
浏览/下载:9/0
  |  
提交时间:2016/04/18
density functional theory
structural properties
gold properties
AIM and NBO analyses on hydrogen bonds formation in sugar-based surfactants (alpha/beta-d-mannose and n-octyl-alpha/beta-d-mannopyranoside): a density functional theory study
期刊论文
LIQUID CRYSTALS, 2014, 卷号: 41, 期号: 6, 页码: 784-792
Kotena, ZM
;
Behjatmanesh-Ardakani, R
;
Hashim, R
收藏
  |  
浏览/下载:246/0
  |  
提交时间:2015/06/03
MOLECULAR-ORBITAL METHODS
B3LYP/6-311++G-ASTERISK-ASTERISK LEVEL
ELECTRON-DENSITY
DFT
GLUCOPYRANOSIDE
GLYCOSIDES
PROTEINS
CLUSTERS
BEHAVIOR
HARDNESS
The first principles and experimental study on Mn-doped LiFePO4
期刊论文
ACTA PHYSICA SINICA, 2012, 卷号: 61, 期号: 8, 页码: -
作者:
Dou Jun-Qing
;
Kang Xue-Ya
;
Tuerdi Wumair
;
Hua Ning
;
Han Ying
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2012/11/29
LiFePO4
Li-ion batteries
first principles
density functional theory
Theoretical XANES spectra for C-76 isomers
期刊论文
CHINESE PHYSICS C, 2009, 卷号: 33, 期号: 11, 页码: 954-959
作者:
Zhao T(赵挺)
;
Gao B(高斌)
;
Liu L(刘蕾)
;
Ye Q(叶青)
;
Chu WS(储旺盛)
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  |  
浏览/下载:24/0
  |  
提交时间:2016/06/29
fullerene C-76
isomer
calculated XANES spectra
local structure dependence
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