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科研机构
山东大学 [26]
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期刊论文 [26]
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2019 [3]
2017 [1]
2013 [2]
2011 [1]
2010 [2]
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Theoretical study of the oxidation of formic acid on a PtPd(111) surface
期刊论文
PROGRESS IN REACTION KINETICS AND MECHANISM, 2019, 卷号: 44, 期号: 1, 页码: 67-73
作者:
Wang, Ying-Ying
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/11
Density functional theory
HCOOH oxidation
PtPd(111) surface
A density functional theory study of the oxygen reduction reaction on the (111) and (100) surfaces of cobalt(II) oxide
期刊论文
PROGRESS IN REACTION KINETICS AND MECHANISM, 2019, 卷号: 44, 期号: 2, 页码: 122-131
作者:
Qin, Bangchang
;
Tian, Yang
;
Zhang, Pengxiang
;
Yang, Zuoyin
;
Zhang, Guoxin
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/12/11
Cobalt(II) oxide
oxygen reduction reaction
density functional theory
Bader charge
theory overpotential
Sulfate and hydroxyl radicals-initiated degradation reaction on phenolic contaminants in the aqueous phase: Mechanisms, kinetics and toxicity assessment
期刊论文
CHEMICAL ENGINEERING JOURNAL, 2019, 卷号: 373, 页码: 668-676
作者:
Mei, Qiong
;
Sun, Jianfei
;
Han, Danan
;
Wei, Bo
;
An, Zexiu
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2019/12/11
Sulfate radical/OH radical
Phenolic contaminants
Kinetics
Single
electron transfer
Toxicity
Density functional theory
Adsorption of formic acid on Pd(111) catalyst in the gas phase
期刊论文
PROGRESS IN REACTION KINETICS AND MECHANISM, 2017, 卷号: 42, 期号: 1, 页码: 30-35
作者:
Wang, Yingying
;
Li, Chuanliang
;
Xu, Bing
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2019/12/11
HCOOH
adsorption
formic acid
Pd(111) catalyst
monomer
dimer
density functional theory
Reaction of NO_2 with Selected Conjugated Alkenes
期刊论文
The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory, 2013, 卷号: 117, 期号: 51, 页码: 14132-14140
作者:
Franc?ois Bernard
;
Mathieu Cazaunau
;
Yujing Mu
;
Xinming Wang
;
Ve?ronique Dae?le
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/12/23
spectroscopy
Reaction
mechanisms
Theoretical study of N2O formation from NO and H-2 over Au nanoparticles
期刊论文
PROGRESS IN REACTION KINETICS AND MECHANISM, 2013, 卷号: 38, 期号: 4, 页码: 387-396
作者:
Wang, Yingying
;
Zhu, Xueying
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/12/23
Au nanoparticles
Density Functional Theory
NO reduction
mechanism
effect of charge
Significant nonadiabatic effects in the C plus CH reaction dynamics
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2011, 卷号: 135, 期号: 2
作者:
Yang, Huan
;
Hankel, Marlies
;
Zheng, Yujun
;
Varandas, Antonio J. C.
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/23
angular momentum
atom-molecule reactions
carbon
excited states
ground states
organic compounds
reaction kinetics theory
rotational-vibrational states
Thermodynamics and dynamic kinetics of the oxidation of selenomethionine to methionine selenoxide: A DFT study
期刊论文
Progress in reaction kinetics and mechanism, 2010, 卷号: 35, 期号: 4, 页码: 417-422
作者:
Liu, Q.
;
Bei, Y.
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  |  
浏览/下载:3/0
  |  
提交时间:2019/12/26
Density function theory (DFT)
Dynamic kinetics
Methionine selenoxide
Selenomethionine
Thermodynamics
Theoretical investigation on the isomerization reaction of 4-phenyl-hexa-1,5-enyne catalyzed by homogeneous Au catalysts
期刊论文
The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory, 2010, 卷号: 114, 期号: 49, 页码: 12893-12899
作者:
Liu, Y.
;
Zhang, D.
;
Bi, S.
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/12/26
HCHO+NO2 reaction - A DFT study">The mechanism and kinetics of the HCO+HONO -> HCHO+NO2 reaction - A DFT study
期刊论文
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 2007, 卷号: 85, 期号: 7-8, 页码: 453-460
作者:
Sun, Xiaomin
;
Cai, Zhengting
;
Feng, Dachang
;
Bian, Wenshang
;
Qiao, Oinglan
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/27
density function theory
reaction mechanism
variational
transition-state theory
rate constant
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