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First-Principles Calculations for Elastic Properties of ZnS undedr Pressure

Chinese Physics Letters 2008年第3期25卷 1064-1067页

作者：陈向荣胡翠娥曾召益蔡灵仓 Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 International Centre for Materials Physics Chinese Academy of Sciences Shenyang 110016 Laboratory for Shock Wave and Detonation Physics Research Institute of Fluid Physics Chinese Academy of Engineering Physics Mianyang 621900

The pressure dependence of elastic properties of ZnS in zinc-blende （ZB） and wurtzite （WZ） structures are investigated by the generalized gradient approximation （GGA） within the plane-wave pseudopotential density functional theory （DFT）. Our results are in good agreement with the available experimental data and other theoretical results. From the high-pressure elastic constants obtained, we find that the ZB and WZ structures of ZnS are unstable when the applied pressures are larger than 15.8 GPa and 21.3 GPa, respectively. The sound velocities along different directions for the two structures are also obtained. It is shown that as pressure increases, the sound velocities of the shear wave decrease, and those of all the longitudinal waves increase. An analysis has been made to reveal the anisotropy and highly noneentral forces in ZnS.

关键词： transition-metals CONSTANTS FABRICATION BRILLOUIN generalized gradient approximation (GGA)

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transition-metal-catalyzed C-H functionalization for late-stage modification of peptides and proteins

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Chinese Chemical Letters 2018年第7期29卷 1001-1008页

作者： Xi Lu Shi-Jiang He Wan-Min Cheng Jing Shi Hefei National Laboratory for Physical Sciences at the Microscale CAS Key Laboratory of Urban Pollutant ConversionAnhui Province Key Laboratory of Biomass Clean EnergyiChEMUniversity of Science and Technology of China

Late-stage modification of peptides and proteins meets the increasing demand in biochemical and pharmaceutical communities. These modification strategies could provide functionalized nonproteinogenic analogues with enhanced biological activities or improved therapeutic capabilities compared to their natural counterparts. Recent years, transition-metal-promoted functionalization of ubiquitous C-H bonds has been emerged as a powerful and tunable tool in this area, both for backbone diversifications and labeling of specific moieties. These reactions were flexible and expedient in both academic and industrial laboratories, especially considering their atom and step-economy, good functional group compatibility, accurate site selectivity. This review surveys the progress achieved in the late-stage modification of peptides and proteins utilizing transition-metal-catalyzed C-H functionalization with C-C and C-X(F, Cl, O, N, B, etc.) bonds formation.

关键词： transition-metals C-H functionalization Chemo-and site selective Late-stage modification Peptides and proteins

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