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Carbon Monoxide Activation on Cobalt Carbide for Fischer-Tropsch Synthesis from First-Principles Theory 期刊论文
ACS CATALYSIS, 2019, 卷号: 9, 期号: 9, 页码: 8093-8103
Authors:  Chen, Pei-Pei;  Liu, Jin-Xun;  Li, Wei-Xue
Favorite  |  View/Download:11/0  |  Submit date:2019/12/02
CO dissociation  cobalt carbide  phase diagram  DFT calculation  active phase  Fischer-Tropsch synthesis  
Infrared spectra of neutral dimethylamine clusters: An infrared-vacuum ultraviolet spectroscopic and anharmonic vibrational calculation study 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2019, 卷号: 150, 期号: 6, 页码: 9
Authors:  Zhang, Bingbing;  Huang, Qian-Rui;  Jiang, Shukang;  Chen, Li-Wei;  Hsu, Po-Jen;  Wang, Chong;  Hao, Ce;  Kong, Xiangtao;  Dai, Dongxu;  Yang, Xueming;  Kuo, Jer-Lai;  Jiang, Ling
Favorite  |  View/Download:18/0  |  Submit date:2019/06/20
A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -> Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction 期刊论文
CHEMICAL PHYSICS LETTERS, 2018, 卷号: 700, 页码: 122-129
Authors:  Yuan, Meiling;  Li, Wentao;  Yuan, Jiuchuang
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A global potential energy surface and time-dependent quantum wave packet calculation of Au+H-2 reaction 期刊论文
Authors:  Yuan, Meiling;  Li, Wentao;  Yuan, Jiuchuang;  Chen, Maodu
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Auh2 System  Integral Cross-section  Neural Network  Potential Energy Surface  Time-dependent Wave Packet  
New Insight into the Photoisomerization Process of the Salicylidene Methylamine under Vacuum 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 卷号: 120, 期号: 38, 页码: 7419-7426
Authors:  Zhao, Li;  Liu, Jianyong;  Zhou, Panwang
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Excited state proton transfer coupled with twisted intermolecular charge transfer for N,N-dimethylanilino-1,3-diketone in high polar acetonitrile solvent 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2016, 卷号: 220, 页码: 735-741
Authors:  Zhao, Jinfeng;  Yang, Yang
Favorite  |  View/Download:5/0  |  Submit date:2019/06/20
Hydrogen Bond  Esipt  Tict  Frontier Molecular Orbitals  Potential Energy Surfaces  
Molecular mechanism for the activation of Au-25(SCH2CH2Ph)(18) nanoclusters by imidazolium-based ionic liquids for catalysis 期刊论文
JOURNAL OF CATALYSIS, 2016, 卷号: 337, 页码: 72-79
Authors:  Abroshan, Hadi;  Li, Gao;  Lin, Jizhi;  Kim, Hyung J.;  Jin, Rongchao
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Gold Nanoclusters  Au-25  Suzuki Cross Coupling  Ionic Liquids  Dft Calculation  Md Simulation  
Theoretical study of the effect of ligand topology on Fe(IV)O and Ru(IV)O complex reactivities 期刊论文
INORGANICA CHIMICA ACTA, 2016, 卷号: 443, 页码: 235-242
Authors:  Tang, Zhe;  Wang, Yi;  Cui, Xiaolei;  Yang, Ying;  Tian, Jing;  Fei, Xu;  Lv, Shuangjiang
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Non-heme  Density Functional Theory Calculation  Hydrogen Abstraction  Ligand Topology Effect  
Free Energy Simulations with the AMOEBA Polarizable Force Field and Metadynamics on GPU Platform 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 卷号: 37, 期号: 6, 页码: 614-622
Authors:  Peng, Xiangda;  Zhang, Yuebin;  Chu, Huiying;  Li, Guohui
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Amoeba Polarizable Force Field  Metadynamics  Gpu Acceleration  Free Energy Simulations  Openmm  Plumed  Alanine Dipeptide  Water Simulation  
Reaction Mechanism of 3,4-Dinitrofuroxan Formation from Glyoxime: Dehydrogenation and Cyclization of Oxime 期刊论文
CHEMPHYSCHEM, 2016, 卷号: 17, 期号: 4, 页码: 541-547
Authors:  Peng, Ya-Jing;  Jiang, Yan-Xue;  Peng, Xie;  Liu, Jian-Yong;  Lai, Wei-Peng
Favorite  |  View/Download:157/0  |  Submit date:2019/06/20
Cyclization  Dehydrogenation  Furoxans  Radical Reactions  Reaction Mechanisms