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科研机构
安徽大学 [47]
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期刊论文 [46]
会议论文 [1]
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2018 [3]
2017 [6]
2016 [7]
2015 [6]
2014 [6]
2013 [4]
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专题:安徽大学
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Mechanism and Origins of Chemo- and Regioselectivities of Pd-Catalyzed Intermolecular sigma-Bond Exchange between Benzocyclobutenones and Silacyclobutanes: A Computational Study
期刊论文
ORGANOMETALLICS, 2018, 卷号: Vol.37 No.4, 页码: 592-602
作者:
Li,Xin
;
Zhang,Shuo-Qing
;
Yu,Hai-Zhu
;
Chen,Pan-Pan
;
Liu,Ji-Ren
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/04/22
C-C BOND
CARBON-CARBON BOND
DENSITY-FUNCTIONAL THEORY
EFFECTIVE CORE POTENTIALS
RH-CATALYZED +1 CYCLOADDITION
INTRAMOLECULAR 5+2 CYCLOADDITIONS
QUATERNARY STEREOGENIC CENTERS
ACTIVATION STRAIN MODEL
ENE-VINYLCYCLOPROPANES
MOLECULAR CALCULATIONS
Pressure effect on the structural, phonon, elastic and thermodynamic properties of L12 phase RH3TA: First-principles calculations
期刊论文
International Journal of Modern Physics B, 2018, 卷号: Vol.32 No.14, 页码: 1850169
作者:
Zhang Jian and Wei Ning
;
Leini Wang
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  |  
浏览/下载:4/0
  |  
提交时间:2019/04/22
First-principles
phonon
band
structure
elastic
properties
AlY
thermodynamic
properties
Effect of ZnO grain boundaries on non-linearity: first-principles calculations
期刊论文
MATERIALS RESEARCH EXPRESS, 2018, 卷号: Vol.5 No.6
作者:
Dai, YH
;
Gong, SS
;
Zhong, ZS
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  |  
浏览/下载:3/0
  |  
提交时间:2019/04/24
Mechanical properties of zirconium-based random alloys: Alloying elements and composition dependencies
期刊论文
Computational Materials Science, 2017, 卷号: Vol.127, 页码: 60-66
作者:
Yang,Xiaoyu
;
Zhang,Xiaoli
;
Zeng,Zhi
;
Zhang,Yongsheng
;
Huang,Sunchao
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/04/22
1ST-PRINCIPLES CALCULATIONS
THERMODYNAMIC PROPERTIES
SOLID-SOLUTIONS
ELASTICITY
SYSTEM
Ab initio no-core properties of Li7 and Be7 with the JISP16 and chiral NNLOopt interactions
期刊论文
Physical Review C, 2017, 卷号: Vol.95 No.1, 页码: 014306
作者:
Heng,Taihua
;
Maris,Pieter
;
Vary,James P.
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  |  
浏览/下载:5/0
  |  
提交时间:2019/04/22
CONFIGURATION-INTERACTION CALCULATIONS
LIGHT-NUCLEI
SHELL-MODEL
NN INTERACTION
SPECTROSCOPY
EMERGENCE
3-BODY
FORCES
Mechanistic Study on Nickel-Catalyzed Silylation of Aryl Methyl Ethers
期刊论文
Chemistry – A European Journal, 2017, 卷号: Vol.23 No.68, 页码: 17249-17256
作者:
Julong Jiang
;
Haizhu Yu and Yao Fu
;
Bing Wang
;
Qi Zhang
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/04/22
C−O
activation
cross-coupling
density
functional
calculations
nickel
reaction
mechanisms
Cover Feature: Mechanistic Study on Nickel-Catalyzed Silylation of Aryl Methyl Ethers (Chem. Eur. J. 68/2017)
期刊论文
Chemistry – A European Journal, 2017, 卷号: Vol.23 No.68, 页码: 17154
作者:
Julong Jiang
;
Haizhu Yu and Yao Fu
;
Bing Wang
;
Qi Zhang
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/04/22
C−O
activation
cross-coupling
density
functional
calculations
nickel
reaction
mechanisms
C-H center dot center dot center dot O Interaction in Methanol-Water Solution Revealed from Raman Spectroscopy and Theoretical Calculations
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2017, 卷号: Vol.121 No.34, 页码: 8179-8187
作者:
Wang,Yuxi
;
Fan,Wei
;
Zhou,Xiaoguo
;
Sun,Jin
;
Liu,Shilin
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/04/22
SHIFTING HYDROGEN-BONDS
STRETCHING REGION
HIGH-PRESSURE
BLUE-SHIFT
AB-INITIO
INFRARED-SPECTROSCOPY
SPECTRAL ASSIGNMENT
AQUEOUS-SOLUTIONS
N-PROPANOL
IMPROPER
Emergence of topological nodal loops in alkaline-earth hexaborides XB6 (X = Ca, Sr, and Ba) under pressure
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: Vol.19 No.12, 页码: 8210-8215
作者:
Xu,W. P.
;
Zhao,J. Z.
;
Jin,Y. J.
;
Ling,D. B.
;
Gan,L. -Y.
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  |  
浏览/下载:1/0
  |  
提交时间:2019/04/24
TOTAL-ENERGY CALCULATIONS
WEYL FERMION SEMIMETAL
WAVE BASIS-SET
ELECTRONIC-STRUCTURE
MAGNETIC-PROPERTIES
DIRAC SEMIMETAL
SURFACE
INSULATORS
DISCOVERY
ARCS
From isosuperatoms to isosupermolecules: new concepts in cluster science.
期刊论文
Nanoscale, 2016, 卷号: Vol.8 No.25, 页码: 12787-12792
作者:
Li,Pai
;
Yuan,Lan-Feng
;
Liu,Liren
;
Cheng,Longjiu
;
Yang,Jinlong
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/04/22
EFFECTIVE CORE POTENTIALS
KINETIC-ENERGY DENSITY
CRYSTAL-STRUCTURE
MOLECULAR CALCULATIONS
GOLD NANOCLUSTERS
METAL-CLUSTERS
JELLIUM MODEL
ELECTRONIC-STRUCTURE
SHELL STRUCTURES
BUILDING-BLOCKS
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