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Theoretical study of the formation mechanism of sulfur-containing gases in the CO2 gasification of lignite 期刊论文
FUEL, 2019, 卷号: 242, 页码: 398-407
Authors:  Chen, Shi-Yun;  Ding, Jun-Xia;  Li, Guang-Yue;  Wang, Jie-Ping;  Tian, Yan;  Liang, Ying-Hua
Favorite  |  View/Download:4/0  |  Submit date:2019/06/20
Gasification  Lignite  Mechanism  Sulfur  ReaxFF  
Bayesian optimization for the inverse scattering problem in quantum reaction dynamics 期刊论文
New Journal of Physics, 2019, 卷号: 21, 期号: 2
Authors:  Vargas-Hernández,R A;  Guan,Y;  Zhang,D H;  Krems,R V
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bayesian optimization  gaussian processes  inverse scattering problem  
DFT/TDDFT Study on the Sensing Mechanism of a Fluorescent Probe for Hydrogen Sulfide: Excited State Intramolecular Proton Transfer Coupled Twisted Intramolecular Charge Transfer 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 卷号: 121, 期号: 28, 页码: 5245-5256
Authors:  Li, Yang;  Chu, Tian-Shu
Favorite  |  View/Download:11/0  |  Submit date:2017/12/19
DFT/TDDFT Study on the Sensing Mechanism of a Fluorescent Probe for Hydrogen Sulfide: Excited State Intramolecular Proton Transfer Coupled Twisted Intramolecular Charge Transfer 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 卷号: 121, 期号: 28, 页码: 5245-5256
Authors:  Li, Yang;  Chu, Tian-Shu
Favorite  |  View/Download:12/0  |  Submit date:2017/12/19
Carbanion Translocations via Intramolecular Proton Transfers: A Quantum Chemical Study 期刊论文
JOURNAL OF ORGANIC CHEMISTRY, 2017, 卷号: 82, 页码: 4604-4612
Authors:  Wang, Yi;  Cai, Pei-Jun;  Yu, Zhi-Xiang
Favorite  |  View/Download:18/0  |  Submit date:2017/10/29
Insight into the Structural Determinants of Imidazole Scaffold-Based Derivatives as TNF-α Release Inhibitors by in Silico Explorations。 期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2015, 卷号: 16, 期号: 1, 页码: 20118
Authors:  YuanWang;  MingweiWu;  艾纯芝;  YonghuaWang
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Early Stage Solvation of Protonated Methanol by Carbon Dioxide 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2015, 卷号: 28, 期号: 4, 页码: 501-508
Authors:  Zhao, Zhi;  Kong, Xiang-tao;  Lei, Xin;  Zhang, Bing-bing;  Zhao, Ji-jun;  Jiang, Ling;  Jiang L(江凌)
Adobe PDF(2911Kb)  |  Favorite  |  View/Download:68/29  |  Submit date:2015/11/16
Methanol  Carbon Dioxide  Solvation  Infrared Photodissociation Spectroscopy  Quantum Chemical Calculation  
Theoretical insights into the reductive metabolism of CCl4 by cytochrome P450 enzymes and the CCl4—dependent suicidal inactivation of P450 期刊论文
DALTON TRANSACTIONS, 2015, 卷号: 43, 期号: 1, 页码: 14833
Authors:  李晓溪;  Qing-ChuanZheng;  王永;  Hong-XingZhang&;   ;  Qing—ChuanZheng
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Following Molecules through Reactive Networks: Surface Catalyzed Decomposition of Methanol on Pd(111); Pt(111); and Ni(111) 期刊论文
Journal of Physical Chemistry C, 2015, 卷号: 118, 期号: 1, 页码: 12364
Authors:  ZebC.Kramer;  Xiang-KuiGu;  DingyuD.Y.Zhou;  Li WX(李微雪);  RexT.Skodje
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Synthesis of mesoporous ZSM—5 catalysts using different mesogenous templates and their application in methanol conversion for enhanced catalyst lifespan 期刊论文
RSC Advances, 2015, 卷号: 4, 期号: 1, 页码: 21479
Authors:  王全义;  徐舒涛;  陈景润;  魏迎旭;  李金哲;  樊栋;  于政锡;  齐越;  何艳丽;  徐庶亮;  袁翠峪;  周游;  王金棒;  张默之;  BaolianSu;  刘中民
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