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清华大学 [24]
兰州大学 [9]
北京大学 [7]
高能物理研究所 [5]
厦门大学 [4]
大连理工大学 [4]
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期刊论文 [74]
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SPONGE: A GPU-Accelerated Molecular Dynamics Package with Enhanced Sampling and AI-Driven Algorithms
期刊论文
CHINESE JOURNAL OF CHEMISTRY, 2022, 卷号: 40, 期号: 1, 页码: 160-168
作者:
Huang YP
;
Xia YJ
;
Yang LJ
;
Wei JC(韦佳辰)
;
Yang YI
收藏
  |  
浏览/下载:47/0
  |  
提交时间:2022/01/13
Molecular dynamics
Molecular modeling
Enhanced sampling
Machine learning
Computational chemistry
Effect of turbulence-chemistry interaction on spray combustion: A large eddy simulation study
期刊论文
SAE Technical Papers, 2019, 卷号: 2019-April
作者:
Cai, J.
;
Wang, T.
;
Jia, M.
;
Sun, K.
;
Lu, Z.
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  |  
浏览/下载:21/0
  |  
提交时间:2019/12/02
Computational fluid dynamics
Engines
Heptane
Ignition
Large eddy simulation
Mixing
Oxygen
Shock tubes
Temperature
Turbulence
Turbulent flow, High-temperature reaction
Low ambient temperatures
Low temperature combustion
Low temperature reactions
Reynolds Averaged Navier-Stokes Equations
Small scale turbulence
Turbulence intensity
Turbulence-chemistry interactions, Navier Stokes equations
Mechanism(s) of thermal decomposition of N-Nitrosoamides: A density functional theory study
期刊论文
TETRAHEDRON, 2019, 卷号: 75, 页码: 929-935
作者:
Brea, Oriana[1]
;
Daver, Henrik[2]
;
Rebek, Julius, Jr.[3]
;
Himo, Fahmi[4]
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  |  
浏览/下载:3/0
  |  
提交时间:2019/04/22
Nitrosoamides
Reaction mechanism
Density functional theory
Transition state
Computational chemistry
Waste Recycling: Ionic Liquid-Catalyzed 4-Electron Reduction of CO with Amines and Polymethylhydrosiloxane Combining Experimental and Theoretical Study
期刊论文
ACS Sustainable Chemistry & Engineering, 2018
作者:
Xiao-Ya Li
;
Su-Su Zheng
;
Xiao-Fang Liu
;
Zhi-Wen Yang
;
Tian-You Tan
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  |  
浏览/下载:2/0
  |  
提交时间:2019/12/26
Carbon
dioxide
chemistry
Computational
chemistry
Formaldehyde
Ionic
liquids
Reduction
Targets Fishing and Identification of Calenduloside E as Hsp90AB1: Design, Synthesis, and Evaluation of Clickable Activity-Based Probe
期刊论文
2018, 卷号: 9, 页码: 532
作者:
Wang, Shan
;
Tian, Yu
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  |  
浏览/下载:5/0
  |  
提交时间:2020/01/03
Calenduloside E
clickable activity based protein profiling
computational chemistry
HUVECs
Hsp90AB1
Hydrogenation of Carbon Dioxide to Methanol Catalyzed by Iron, Cobalt, and Manganese Cyclopentadienone Complexes: Mechanistic Insights and Computational Design
期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2017, 卷号: 23, 期号: 37, 页码: 8850-8856
作者:
Ge, Hongyu
;
Chen, Xiangyang
;
Yang, Xinzheng
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  |  
浏览/下载:14/0
  |  
提交时间:2019/04/09
Base Metal Catalysts
Computational Chemistry
Cyclopentadienone Complexes
Density Functional Calculations
Hydrogenation
QM/MM(ABEEM) Study on the Ligand Substitution Processes of Ruthenium(III) Complex NAMI-A
期刊论文
Chinese Journal of Chemistry, 2017, 卷号: Vol.35 No.3, 页码: 354-362
作者:
Hui Li
;
Ting-Ting Sun
;
Chao Zhang
;
Linlin Liu
;
Dongxia Zhao and Zhongzhi Yang
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  |  
浏览/下载:4/0
  |  
提交时间:2019/02/27
computational
chemistry
reaction
mechanisms
QM/MM(ABEEM)
ABEEMσπ
polarizable
force
field
activation
free
energy
Tailoring Hierarchical Zeolites with Designed Cationic Surfactants and Their High Catalytic Performance
期刊论文
CHEMISTRY-AN ASIAN JOURNAL, 2017, 卷号: 12, 页码: 2711-2719
作者:
Zhang, Kai[1]
;
Li, Chao[1]
;
Liu, Zewei[1]
;
Wang, Min[1]
;
Yan, Xin[1]
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2019/04/24
alkylation
computational chemistry
hierarchical structures
structure-directing agents
zeolites
Modelling Chemical Reasoning to Predict and Invent Reactions
期刊论文
8th Munster Symposium on Cooperative Effects in Chemistry, 2017, 卷号: 23, 页码: 6118-6128
作者:
Segler, Marwin H. S.[1]
;
Waller, Mark P.[2]
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  |  
浏览/下载:4/0
  |  
提交时间:2019/04/24
artificial intelligence
augmented scientific discovery
computational chemistry
graph theory
organic chemistry
ChemPreview: an augmented reality-based molecular interface
期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2017, 卷号: 73, 页码: 18-23
作者:
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/04/24
Augmented reality
Computational chemistry
Molecular interface
3D structure
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