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91.
Yuan Hu Brad Sherborne Tai-Sung Lee David A. Case Darrin M. York Zhuyan Guo 《Journal of computer-aided molecular design》2016,30(7):533-539
In drug discovery, protonation states and tautomerization are easily overlooked. Through a Merck–Rutgers collaboration, this paper re-examined the initial settings and preparations for the Thermodynamic Integration (TI) calculation in AMBER Free-Energy Workflows, demonstrating the value of careful consideration of ligand protonation and tautomer state. Finally, promising results comparing AMBER TI and Schrödinger FEP+ are shown that should encourage others to explore the value of TI in routine Structure-based Drug Design. 相似文献
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Sulfur and Nitrogen Codoped Carbon Tubes as Bifunctional Metal‐Free Electrocatalysts for Oxygen Reduction and Hydrogen Evolution in Acidic Media 下载免费PDF全文
Tao Sun Prof. Qiang Wu Yufei Jiang Zhiqi Zhang Lingyu Du Prof. Lijun Yang Prof. Xizhang Wang Prof. Zheng Hu 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(30):10261-10261
Invited for the cover of this issue is the group of Qiang Wu and Zheng Hu at Nanjing University. The image depicts sulfur and nitrogen codoped carbon tubes as bifunctional metal‐free electrocatalysts for oxygen reduction and hydrogen evolution in acidic media. Read the full text of the article at 10.1002/chem.201601535 . 相似文献
97.
We consider a ruin model with random income and dependence between claim sizes and claim intervals. In this paper, we extend the determinate premium income into a compound Poisson process and assume that the distribution of the time between two claim occurrences depends on the previous claim size.Given the premium size is exponentially distributed, the(Gerber-Shiu) discounted penalty functions is derived.Finally, we consider a similar model. 相似文献
98.
Changyong Sun Guangzong Fang Xiaoguang Guo Yuanli Hu Shuqi Ma Tianhua Yang Jie Han Hao Ma Dali Tan Xinhe Bao 《天然气化学杂志》2015,(3):257-263
Long-term stability test of Mo/HZSM-5-N catalysts(HZSM-5-N stands for nano-sized HZSM-5) in methane dehydroaromatization(MDA)reaction has been performed with periodic CH4-H2 switch at 1033-1073 K for more than 1000 h.During this test,methane conversion ranges from 13% to 16%,and mean yield to aromatics(i.e.benzene and naphthalene) exceeds 10%.N2-physisorption,XRD,NMR and TPO measurements were performed for the used Mo/HZSM-5 catalysts and coke deposition,and the results revealed that the periodic hydrogenation can effectively suppress coke deposition by removing the inert aromatic-type coke,thus ensuring Mo/HZSM-5 partly maintained its activity even in the presence of large amount of coke deposition.The effect of zeolite particle size on the catalytic activity was also explored,and the results showed that the nano-sized zeolite with low diffusion resistance performed better.It is recognized that the size effect was enhanced by reaction time,and it became more remarkable in a long-term MDA reaction even at a low space velocity. 相似文献
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Hierarchically Designed Three‐Dimensional Macro/Mesoporous Carbon Frameworks for Advanced Electrochemical Capacitance Storage 下载免费PDF全文
Yanbing Yang Dr. Peixu Li Shiting Wu Xinyang Li Enzheng Shi Qicang Shen Prof. Dehai Wu Wenjing Xu Prof. Anyuan Cao Prof. Quan Yuan 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(16):6157-6164
Mesoporous carbon (m‐C) has potential applications as porous electrodes for electrochemical energy storage, but its applications have been severely limited by the inherent fragility and low electrical conductivity. A rational strategy is presented to construct m‐C into hierarchical porous structures with high flexibility by using a carbon nanotube (CNT) sponge as a three‐dimensional template, and grafting Pt nanoparticles at the m‐C surface. This method involves several controllable steps including solution deposition of a mesoporous silica (m‐SiO2) layer onto CNTs, chemical vapor deposition of acetylene, and etching of m‐SiO2, resulting in a CNT@m‐C core–shell or a CNT@m‐C@Pt core–shell hybrid structure after Pt adsorption. The underlying CNT network provides a robust yet flexible support and a high electrical conductivity, whereas the m‐C provides large surface area, and the Pt nanoparticles improves interfacial electron and ion diffusion. Consequently, specific capacitances of 203 and 311 F g?1 have been achieved in these CNT@m‐C and CNT@m‐C@Pt sponges as supercapacitor electrodes, respectively, which can retain 96 % of original capacitance under large degree compression. 相似文献
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