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期刊论文 [8]
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Engineering analog quantum chemistry Hamiltonians using cold atoms in optical lattices
期刊论文
PHYSICAL REVIEW A, 2021, 卷号: 103, 期号: 4, 页码: 43318
作者:
Arguello-Luengo, Javier
;
Shi, Tao
;
Gonzalez-Tudela, Alejandro
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  |  
浏览/下载:86/0
  |  
提交时间:2021/09/27
DENSITY-FUNCTIONAL THEORY
SIMULATION
ALGORITHM
PHYSICS
ACCURACY
INSIGHTS
STATES
PHASE
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
Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 27, 页码: 5563-5569
作者:
Liu, Zeyu
;
Tian, Ziqi
;
Lu, Tian
;
Hua, Shugui
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  |  
浏览/下载:7/0
  |  
提交时间:2020/12/16
DENSITY-FUNCTIONAL THEORY
ZETA VALENCE QUALITY
GAUSSIAN-BASIS SETS
1ST HYPERPOLARIZABILITY
EXCITATION-ENERGIES
OPTICAL PROPERTIES
APPROXIMATION
ABSORPTION
PARAMETERS
CRYSTAL
Impermeability of boron nitride defect-sensitive monolayer with atomic-oxygen-healing ability
期刊论文
CERAMICS INTERNATIONAL, 2018, 卷号: 44, 期号: 12, 页码: 13888-13893
作者:
Lu, Zhibin
;
Liu, Kun
;
Zhang, Guangan
;
Pu, Jibin
;
Ma, Fei
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  |  
浏览/下载:35/0
  |  
提交时间:2018/12/04
Corrosion Protection
Organic Coatings
H-bn
Graphene
Nanotubes
Steel
Adsorption
Oxidation
Graphite
Nanomesh
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
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  |  
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
Line active molecules promote inhomogeneous structures in membranes: Theory, simulations and experiments
期刊论文
ADVANCES IN COLLOID AND INTERFACE SCIENCE, 2014, 卷号: 208, 期号: -, 页码: 58-65
作者:
Palmieri, B
;
Yamamoto, T
;
Brewster, RC
;
Safran, SA
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  |  
浏览/下载:16/0
  |  
提交时间:2015/06/03
HYBRID LIPIDS
MODULATED PHASES
DOMAIN FORMATION
MODEL MEMBRANES
MAXIMUM SOLUBILITY
BILAYER MIXTURES
FLUID MEMBRANES
LATTICE MODEL
RAFT DOMAINS
CHOLESTEROL
Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2009, 卷号: 130, 期号: 5, 页码: 54705
作者:
Zhang, WH
;
Gao B(高斌)
;
Gao, B
;
Yang, JL
;
Wu, ZY
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  |  
浏览/下载:19/0
  |  
提交时间:2016/06/29
adsorption
bonds (chemical)
density functional theory
gold
ground states
orbital calculations
organic compounds
photoemission
silver
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