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大连化学物理研究所 [14]
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期刊论文 [71]
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2017 [72]
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浏览/检索结果:
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Theoretical insights into the uranyl adsorption behavior on vanadium carbide mxene
期刊论文
Applied surface science, 2017, 卷号: 426, 页码: 572-578
作者:
Zhang, Yu-Juan
;
Zhou, Zhang-Jian
;
Lan, Jian-Hui
;
Ge, Chang-Chun
;
Chai, Zhi-Fang
收藏
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浏览/下载:75/0
  |  
提交时间:2019/04/23
Nuclear waste remediation
Uranyl ion
First principle simulations
Vanadium carbide mxene
Adsorption mechanism
Steering on-surface reactions with self-assembly strategy
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 期号: 47, 页码: 31531-31539
作者:
Zhou, Xiong
;
Dai, Jingxin
;
Wu, Kai
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  |  
浏览/下载:11/0
  |  
提交时间:2019/04/09
An Exact Propagator for Solving the Triatomic Reactive Schrodinger Equation
期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 30, 期号: 6, 页码: 761-770
作者:
Li, Xue-ming
;
Sun, Zhi-gang
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  |  
浏览/下载:21/0
  |  
提交时间:2019/06/20
Time-dependent Wavepacket Method
Spectral Difference
Spectrally Transformed Hamiltonian
Exact Short Time Propagator
Reactive Scattering
Theoretical investigation on ESIPT mechanism for a novel Sal-3,4-benzophen system
期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2017, 卷号: 16, 期号: 8
作者:
Lv, Jian
;
Yang, Dapeng
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浏览/下载:20/0
  |  
提交时间:2019/06/20
Hydrogen Bond
Esipt
Electronic Spectra
Potential Energy Curve
Mechanical properties and failure behavior of hexagonal boron nitride sheets with nano-cracks
期刊论文
ELSEVIER SCIENCE BV, 2017, 卷号: 140, 页码: 356-366
作者:
Li, Nan
;
Ding, Ning
;
Qu, Shen
;
Liu, Long
;
Guo, Weimin
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  |  
浏览/下载:39/0
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提交时间:2018/01/10
Hexagonal Boron Nitride
Nano-crack
Mechanical Property
Fracture
Failure
Effects of Impurities on CO2 Sequestration in Saline Aquifers: Perspective of Interfacial Tension and Wettability
期刊论文
Industrial & Engineering Chemistry Research, 2018, 卷号: 57, 期号: 1, 页码: 371-379
作者:
Chen C
;
Zhuang C
;
Shen WJ(沈伟军)
;
Li WZ
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  |  
浏览/下载:17/0
  |  
提交时间:2018/01/09
Discrete simulation of granular and particle-fluid flows: from fundamental study to engineering application
期刊论文
REVIEWS IN CHEMICAL ENGINEERING, 2017, 卷号: 33, 期号: 6, 页码: 551-623
作者:
Ge, Wei
;
Wang, Limin
;
Xu, Ji
;
Chen, Feiguo
;
Zhou, Guangzheng
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浏览/下载:46/0
  |  
提交时间:2018/01/19
Coarse-graining
Discrete Element Method (Dem)
Discrete Particle Method (Dpm)
Energy-minimization Multiscale (Emms) Model
Fluid-solid Interaction
Granular Flow
Heterogeneous Computing
High-performance Computing (Hpc)
Mesoscale
Multiphase Flow
Multiscale
Nonspherical Particle
Particle-fluid Flow
Particle-in-cell (Pic)
Pseudo-particle Modeling (Ppm)
Smoothed Particle Hydrodynamics (Sph)
Supercomputing Virtual Process Engineering (Vpe)
Investigating, the affinity of BDE154 and 3OH-BDE154 with HSA: Experimental and simulation validation
期刊论文
ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY, 2017, 卷号: 51, 期号: 0, 页码: 85-93
作者:
Nie, Jinfang
;
Yang, Wu
;
Yang, Lulu
;
Yi, Zhongsheng
;
Wu, Zhiwei
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  |  
浏览/下载:19/0
  |  
提交时间:2018/07/26
Human Serum Albumin
Binding Studies
Circular Dichroism
Molecular Dynamics
Characterization of pore structure, gas adsorption, and spontaneous imbibition in shale gas reservoirs
期刊论文
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 2017, 卷号: 159, 页码: 197-204
作者:
Huang XF(黄先富)
;
Zhao YP(赵亚溥)
;
Zhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
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  |  
浏览/下载:20/0
  |  
提交时间:2017/12/18
Shale Gas
Nuclear Magnetic Resonance
Slit Pore
Occurrence State
Fluid Transport
X-ray Nano-ct
Efficiency and fidelity of molecular simulations relevant to dislocation evolutions
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 139, 页码: 266-272
作者:
Shuang F(双飞)
;
Xiao P(肖攀)
;
Ke FJ(柯孚久)
;
Bai YL(白以龙)
;
Xiao, P (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China.
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浏览/下载:37/0
  |  
提交时间:2017/11/29
Molecular Dynamics
Energy Minimization
Dislocation Evolution
Computational Efficiency
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