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In-situ topotactic construction of novel rod-like Bi2S3 /Bi5O7I p-n heterojunctions with highly enhanced photocatalytic activities
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 135, 页码: 126-141
作者:
Ju, Peng
;
Hao, Lei
;
Zhang, Yu
;
Sun, Jianchao
;
Dou, Kunpeng
收藏
  |  
浏览/下载:177/0
  |  
提交时间:2023/01/04
Antifouling
Bi5O7I
Photocatalytic
Heterostructure
Bi2S3
A three-dimensional ordered honeycomb nanostructure anchored with Pt-N active sites via self-assembly of a block copolymer: an efficient electrocatalyst towards the oxygen reduction reaction in fuel cells
期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2022, 卷号: 10, 期号: 22, 页码: 12141-12149
作者:
Wang, Zhida
;
Yang, Yi
;
Wang, Xiaoman
;
Lu, Zhuoxin
;
Guo, Changqing
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  |  
浏览/下载:27/0
  |  
提交时间:2022/07/14
On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach
期刊论文
International Journal of Chemical Engineering, 2022, 卷号: 2022
作者:
Wang, Jianjun
;
Molla Jafari, Mohammad Mahdi
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2022/04/21
Chemical bonds
Computation theory
Density functional theory
Electronic structure
Inorganic compounds
Spin dynamics
Transition metal compounds
Transition metals
Density functional theory simulations
Electronic.structure
Gaussian process regression
High-throughput
Inorganics
Kernel function
Robust modeling
Spin state
Structure property
Transition-metal complex
Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material
期刊论文
Rare Metals, 2021, 卷号: 40, 期号: 12, 页码: 3512-3519
作者:
Cui, Zhi-Hong
;
Lu, Xue-Feng
;
Luo, Jian-Hua
;
Guo, Xin
;
Xue, Hong-Tao
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  |  
浏览/下载:19/0
  |  
提交时间:2022/02/17
Cathodes
Computation theory
Density functional theory
Electronic properties
Energy gap
Silicate minerals
Silicon
Stability
Charge density difference
Computational studies
Electrode material
Lithium Intercalation
N-type semiconductors
P type semiconductor
Structural stabilities
Structure stability
Machine Learning Derived Blueprint for Rational Design of the Effective Single-Atom Cathode Catalyst of the Lithium-Sulfur Battery
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021, 卷号: 12, 期号: 29, 页码: 7053-7059
作者:
Lian, Zan
;
Yang, Min
;
Jan, Faheem
;
Li, Bo
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  |  
浏览/下载:32/0
  |  
提交时间:2021/10/15
Density Functional Theory Study of a Graphdiyne-Supported Single Au Atom Catalyst for Highly Efficient Acetylene Hydrochlorination
期刊论文
ACS APPLIED NANO MATERIALS, 2021, 卷号: 4, 期号: 6, 页码: 6152-6159
作者:
Ali, Sajjad
;
Lian, Zan
;
Li, Bo
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  |  
浏览/下载:37/0
  |  
提交时间:2021/10/15
single-atom catalyst
graphdiyne
acetylene hydrochlorination
reaction mechanism
density functional theory
Boosting electrocatalytic activity for CO2 reduction on nitrogen-doped carbon catalysts by co-doping with phosphorus
期刊论文
JOURNAL OF ENERGY CHEMISTRY, 2021, 卷号: 54, 页码: 143-150
作者:
Chen, Shuo
;
Liu, Tianfu
;
Olanrele, Samson O.
;
Lian, Zan
;
Si, Chaowei
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  |  
浏览/下载:38/0
  |  
提交时间:2021/03/15
Metal-free catalyst
CO2 reduction
Co-doping, DFT
Anharmonic Raman spectra simulation of crystals from deep neural networks
期刊论文
AIP ADVANCES, 2021, 卷号: 11, 期号: 3, 页码: 6
作者:
Shang, Honghui
;
Wang, Haidi
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  |  
浏览/下载:16/0
  |  
提交时间:2021/12/01
Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory
期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 258, 页码: 11
作者:
Shang, Honghui
;
Liang, WanZhen
;
Zhang, Yunquan
;
Yang, Jinlong
收藏
  |  
浏览/下载:147/0
  |  
提交时间:2021/12/01
Density-functional perturbation theory
Linear scaling
MPI
Numeric atomic orbitals
Density-function theory
Resolving the Mechanism Complexity of Oxidative Dehydrogenation of Hydrocarbons on Nanocarbon by Microkinetic Modeling
期刊论文
ACS CATALYSIS, 2020, 卷号: 10, 期号: 23, 页码: 14006-14014
作者:
Lian, Zan
;
Si, Chaowei
;
Jan, Faheem
;
Yang, Min
;
Li, Bo
收藏
  |  
浏览/下载:90/0
  |  
提交时间:2021/03/15
oxidative dehydrogenation
carbon catalysis
microkinetic modeling
radical reaction
reaction mechanism
density functional theory
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