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上海应用物理研究所 [3]
北京大学 [2]
金属研究所 [2]
大连化学物理研究所 [2]
近代物理研究所 [1]
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期刊论文 [10]
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Solvation effects on the vibrational modes in hydrated bicarbonate clusters
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 6, 页码: 4571-4578
作者:
Kong, Xiangtao
;
Sun, Shou-Tian
;
Jiang, Ling
;
Liu, Zhi-Feng
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2019/06/20
Sharing of Na+ by Three -COO- Groups at Deprotonated Carboxyl-Terminated Self-Assembled Monolayer-Charged Aqueous Interface
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 16, 页码: 9111-9116
作者:
Liu, X
;
Huang, G
;
Hu, KK
;
Sheng, N
;
Tian, CS
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  |  
浏览/下载:40/0
  |  
提交时间:2018/09/06
Sum-frequency Generation
Space Gaussian Pseudopotentials
Molecular-dynamics Simulation
X-ray-absorption
Hofmeister Series
Water Orientation
Spectroscopy
Ion
Potentials
Binding
In Situ Electron Driven Carbon Nanopillar-Fullerene Transformation through Cr Atom Mediation
期刊论文
NANO LETTERS, 2017
Zhao, Liang
;
Ta, Huy Q.
;
Dianat, Arezoo
;
Soni, Akash
;
Fediai, Artem
;
Yin, Wajian
;
Gemming, Thomas
;
Trzebicka, Barbara
;
Cuniberti, Gianaurelio
;
Liu, Zhongfan
;
Bachmatiuk, Alicja
;
Rummeli, Mark H.
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
In situ TEM
pillared graphene
Cr atoms
carbon nanotube
dynamic transformations
SPACE GAUSSIAN PSEUDOPOTENTIALS
C-60 INTERCALATED GRAPHITE
PILLARED GRAPHENE
IRRADIATION
NANOTUBES
PEAPODS
DIAMOND
NANOSTRUCTURES
DYNAMICS
ONIONS
First-principle investigation of the structure and vibrational spectra of the local structures in LiF-BeF2 Molten Salts
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2016, 卷号: 213, 期号: -, 页码: 17—22
作者:
Dai, JX
;
Han, H
;
Li, QN
;
Huai, P
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2016/09/12
INITIO MOLECULAR-DYNAMICS
SPACE GAUSSIAN PSEUDOPOTENTIALS
INFRARED-SPECTRUM
LIQUID WATER
PROTONATED PEPTIDES
RAMAN-SPECTRA
SPECTROSCOPY
SIMULATIONS
DENSITY
MIXTURES
Magic-Number Gold Nanoclusters with Diameters from 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO Oxidation
期刊论文
NANO LETTERS, 2015, 卷号: 15, 期号: 1, 页码: 682—688
作者:
Li, H
;
Li, L
;
Pedersen, A
;
Gao, Y
;
Khetrapal, N
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  |  
浏览/下载:22/0
  |  
提交时间:2015/12/09
SPACE GAUSSIAN PSEUDOPOTENTIALS
LOW-SYMMETRY STRUCTURES
SUPPORTED AU CATALYSTS
STRUCTURAL EVOLUTION
THEORETICAL CHEMISTRY
SYNCHRONOUS-TRANSIT
SELECTIVE OXIDATION
ATOMIC STRUCTURES
COMBINING THEORY
GAS-PHASE
Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations
期刊论文
physical chemistry chemical physics, 2015, 卷号: 17, 期号: 39, 页码: 25714-25724
作者:
Sun, Shou-Tian
;
Jiang, Ling
;
Liu, J. W.
;
Heine, Nadja
;
Yacovitch, Tara I.
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  |  
浏览/下载:18/0
  |  
提交时间:2015/11/17
Collision dynamics of proton with formaldehyde: Fragmentation and ionization
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2014, 卷号: 140
作者:
Wang, Jing
;
Gao, Cong-Zhang
;
Calvayrac, Florent
;
Zhang, Feng-Shou
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  |  
浏览/下载:11/0
  |  
提交时间:2018/07/05
A Porous Metal-Organic Replica of alpha-PbO2 for Capture of Nerve Agent Surrogate
期刊论文
journal of the american chemical society, 2010
Zou, Ruqiang
;
Zhong, Ruiqin
;
Han, Songbai
;
Xu, Hongwu
;
Burrell, Anthony K.
;
Henson, Neil
;
Cape, Jonathan L.
;
Hickmott, Donald D.
;
Timofeeva, Tatiana V.
;
Larson, Toti E.
;
Zhao, Yusheng
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/10
ZEOLITIC IMIDAZOLATE FRAMEWORKS
SPACE GAUSSIAN PSEUDOPOTENTIALS
COORDINATION POLYMERS
SURFACE-AREAS
ADSORPTION
TOPOLOGIES
STRATEGY
DESIGN
SITES
ACID
Studies on thermodynamic properties of III-V compounds by first-principles response-function calculation
期刊论文
Physica Status Solidi B-Basic Solid State Physics, 2009, 卷号: 246, 期号: 7, 页码: 1618-1627
S. Q. Wang
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  |  
浏览/下载:13/0
  |  
提交时间:2012/04/13
ab-initio calculation
bond-charge model
space gaussian
pseudopotentials
temperature thermal-expansion
lattice-dynamical
properties
pressure dependences
gruneisen parameters
phonon
dispersions
elastic properties
electron-gas
Effect of Charge Redistribution on the Thermal-Expansion Behaviors in III-V Semiconductors
期刊论文
Journal of the Physical Society of Japan, 2009, 卷号: 78, 期号: 2
S. Q. Wang
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  |  
浏览/下载:12/0
  |  
提交时间:2012/04/13
thermal-expansion coefficient
III-V semiconductor
first-principles
calculation
lattice dynamics
phonon dispersion
polarity
dynamic
effective charge
space gaussian pseudopotentials
ab-initio
gruneisen parameters
diamond
model
bond
solids
bas
electronegativity
crystals
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