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Catalysts screening, optimization and mechanism studies of dimethylhexane-1,6-dicarbamate synthesis from 1,6-hexanediamine and dimethyl carbonate over Mn(OAc)(2) catalyst
会议论文
Singapore, SINGAPORE, JUL 05-09, 2015
作者:
Zhao, Liyan
;
He, Peng
;
Wang, Liguo
;
Ammar, Muhammad
;
Cao, Yan
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/06/21
Dimethyl Carbonate (Dmc)
Zinc Acetate
Dimethylhexane-1,6-dicarbamate (Hdc)
Polyatomic-molecules
Mechanism
Diethyl Carbonate
Homogeneous Catalyst
Transition-states
Alkyl Carbamate
Methoxycarbonylation
1,6-hexamethylenediamine
Dicarbamate
Methanol
Dioxide
Ab Intio Calculations on Reaction Process of Piperazine Absorbing CO2
会议论文
作者:
Zhang, Tingting
;
Yu, Yunsong
;
Wang, Guoxiong
;
Zhang, Zaoxiao
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/11/26
DFT
Energy barriers
Reaction mechanism
CO2 absorption
Piperazine
Competitive adsorption of sulfur compounds in diesel on corner sites of Ni-Mo-S, Co-MoS and MoS2 nanocluster - A mechanism study based on DFT calculations
会议论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017-04-02
作者:
Ding, Sijia
;
Zhou, Yasong
;
Wei, Qiang
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2020/01/03
Controlled growth and atomic-scale characterizations of graphene and h-BN heterostructures on single crystal substrates
会议论文
Yanfeng Zhang
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  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
graphene
h-BN
heterostructures
scanning tunneling microscope(STM)
density functional theory(DFT) calculations
CVD growth
graphene
h-BN
heterostructures
scanning tunneling microscope(STM)
density functional theory(DFT) calculations
CVD growth
Quantum Chemical Calculations on Binding Energy of Alkyl Substituted Crown Ethers with Sr2+
会议论文
作者:
Hao, Miaoli
;
Li, Yingming
;
Zhang, Ying
;
Lan, Xiaorong
;
Guan, Yulei
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  |  
浏览/下载:6/0
  |  
提交时间:2019/12/02
DFT
Dibenzo-18-crown-6
Sr2+
alkyl group
A density functional study of zinc oxide elastic properties under high pressure
会议论文
IUTAM Symposium on Surface Effects in the Mechanics of Nanomaterials and Heterostructures, Beijing, China, AUG 8-12, 2010
作者:
Wang BB(王斌斌)
;
Zhao YP(赵亚溥)
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2014/03/04
ZnO
Elastic properties
Density functional theory (DFT)
Multi-scale simulation
Insights into Interactions of Propranolol with Nano TiO2
会议论文
244th National Fall Meeting of the American-Chemical-Society (ACS), Philadelphia, PA, AUG 19-23, 2012
作者:
Du, Jingjing
;
Jing, Chuanyong
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  |  
浏览/下载:12/0
  |  
提交时间:2015/12/23
A density functional study of zinc oxide elastic properties under high pressure
会议论文
Beijing, China, August 8, 2010 - August 12, 2010
作者:
Wang BB
;
Zhao YP(赵亚溥)
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  |  
浏览/下载:26/0
  |  
提交时间:2018/11/08
Biosensors
Blending
Chemical vapor deposition
Crystal symmetry
Crystals
Density functional theory
Elastic constants
Elasticity
II
VI semiconductors
Lattice constants
Local density approximation
Nanocomposites
Nanostructured materials
Zinc sulfide
Chemical vapor depositions (CVD)
Density
functional study
Elastic properties
Environment pressure
Generalized gradient approximations
Longitudinal direction
Multi
scale simulation
Zinc blend structure
Al-doped CuInSe2: An ab initio study of structural and electronic properties of a photovoltaic material
会议论文
作者:
Xue, Hongtao
;
Lu, Wenjiang
;
Zhu, Zhengxin
;
Tang, Fuling
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2019/11/15
CuIn1-xAlxSe2 (CIAS)
Electronic properties
Photovoltaic material
Density functional theory (DFT)
The Effect of Zirconium Incorporation on the Bronsted Acidity of Zeolite: A DFT Study
会议论文
International Conference on Frontiers of Manufacturing and Design Science (ICFMD2010), Chongqing, PEOPLES R CHINA, DEC 11-12, 2010
作者:
Zhang, HL (张海禄)
;
Deng, ZW (邓宗武)
;
Zhang, HL (张海禄)
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2012/08/22
Surface acidity
Zeolite
Modification
DFT calculation
Bronsted acidity
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