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科研机构
物理研究所 [59]
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期刊论文 [59]
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W6+ & br- codoped li4ti5o12 anode with super rate performance for li-ion batteries
期刊论文
Journal of materials chemistry a, 2015, 卷号: 3, 期号: 26, 页码: 13706-13716
作者:
Zhang, Qianyu
;
Lu, Huansheng
;
Zhong, Haoxiang
;
Yan, Xiaodan
;
Ouyang, Chuying
收藏
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浏览/下载:28/0
  |  
提交时间:2019/05/09
Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene
期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2013, 卷号: 110, 期号: 3, 页码: 908
Bang, J
;
Meng, S
;
Sun, YY
;
West, D
;
Wang, ZG
;
Gao, F
;
Zhang, SB
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2014/01/16
photodissociation
nonadiabatic dynamics
first-principles calculation
The adsorption and reconstruction of strong electron acceptor tetracyanoethylene (TCNE) on Si(001)-(2 x 1): A density functional theory investigation
期刊论文
SURFACE SCIENCE, 2012, 卷号: 606, 期号: 3-4, 页码: 523
Cai, YX
;
Wu, XX
;
Liu, HJ
;
Fu, WC
;
Liu, Q
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  |  
浏览/下载:17/0
  |  
提交时间:2013/09/23
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
BASIS-SET
NANOSTRUCTURES
METALS
TEMPERATURE
NANOMESH
SURFACES
POINTS
Turning on and off the Rotational Oscillation of a Single Porphine Molecule by Molecular Charge State
期刊论文
ACS NANO, 2012, 卷号: 6, 期号: 5, 页码: 4132
Yan, SC
;
Ding, ZJ
;
Xie, N
;
Gong, HQ
;
Sun, Q
;
Guo, Y
;
Shan, XY
;
Meng, S
;
Lu, XH
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2013/09/23
SCANNING TUNNELING MICROSCOPE
AB-INITIO
MOTOR
TRANSISTOR
DYNAMICS
SURFACE
MOTION
ROTOR
Effects of solute-solute avoidance on metallic glass formation
期刊论文
JOURNAL OF NON-CRYSTALLINE SOLIDS, 2012, 卷号: 358, 期号: 20, 页码: 2749
Dong, BS
;
Zhou, SX
;
Li, DR
;
Qin, JY
;
Pan, SP
;
Wang, YG
;
Li, ZB
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2013/09/17
FORMING ABILITY
AMORPHOUS-ALLOYS
LOCAL-STRUCTURE
CRYSTALLIZATION
ORDER
Ab initio-based double many-body expansion potential energy surface for the first excited triplet state of the ammonia molecule
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2012, 卷号: 136, 期号: 19
Li, YQ
;
Song, YZ
;
Song, P
;
Li, YZ
;
Ding, Y
;
Sun, MT
;
Ma, FC
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  |  
浏览/下载:22/0
  |  
提交时间:2013/09/17
CONFIGURATION-INTERACTION CALCULATIONS
SELECTIVE PHOTODISSOCIATION DYNAMICS
GROUND-STATE
MULTIPROPERTY FIT
DOUBLE-RESONANCE
FORCE-FIELD
BASIS-SETS
NH3
DISSOCIATION
HYDROGEN
Charge-ordered spinel AlV2O4: High-energy-resolution EELS and computational studies
期刊论文
PHYSICAL REVIEW B, 2012, 卷号: 85, 期号: 19
Prytz, O
;
Flage-Larsen, E
;
Gu, L
;
Sigle, W
;
van Aken, PA
;
Tafto, J
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2013/09/17
NEAR-EDGE STRUCTURE
INITIO MOLECULAR-DYNAMICS
3D TRANSITION-METALS
ELECTRONIC-STRUCTURE
LOSS SPECTROSCOPY
OXIDE SYSTEMS
STATES
OXIDATION
Atomistic mechanism of charge separation upon photoexcitation at the dye-semiconductor interface for photovoltaic applications
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 卷号: 13, 期号: 29, 页码: 13196
Jiao, Y
;
Ding, ZJ
;
Meng, S
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2013/09/17
SENSITIZED SOLAR-CELLS
ULTRAFAST ELECTRON INJECTION
DENSITY-FUNCTIONAL THEORY
AB-INITIO
ANATASE TIO2
MOLECULAR-DYNAMICS
FILMS
RECOMBINATION
ABSORPTION
SIMULATION
Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 卷号: 13, 期号: 44, 页码: 19988
Starr, DE
;
Pan, D
;
Newberg, JT
;
Ammann, M
;
Wang, EG
;
Michaelides, A
;
Bluhm, H
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2013/09/17
INITIO MOLECULAR-DYNAMICS
GENERALIZED GRADIENT APPROXIMATION
SURFACE CHEMICAL-PROPERTIES
PLANE-WAVE METHOD
WALL FLOW-TUBE
PHOTOELECTRON-SPECTROSCOPY
AB-INITIO
ATMOSPHERIC CHEMISTRY
POLYATOMIC-MOLECULES
ABSORPTION SPECTRA
Microscopic structure and dynamics of air/water interface by computer simulations-comparison with sum-frequency generation experiments
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 卷号: 13, 期号: 12, 页码: 5388
Wang, YT
;
Hodas, NO
;
Jung, YS
;
Marcus, RA
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  |  
浏览/下载:16/0
  |  
提交时间:2013/09/18
LIQUID-VAPOR INTERFACE
MOLECULAR-DYNAMICS
VIBRATIONAL SPECTROSCOPY
WATER-SURFACE
THEORETICAL-ANALYSIS
AQUEOUS INTERFACES
HYDROGEN-BONDS
ORIENTATION
POTENTIALS
REACTIVITY
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