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91.
Juanxia Kang Yongcheng Wang Jingjing Wu Zhiming Zhu 《International journal of quantum chemistry》2020,120(5):e26109
In order to further explore the detailed reaction mechanism of carbon dioxide activated by [Re(CO)2]+ complex, CCSD(T) methods was performed to determine related potential energy surface (PES). Crossing point is determined by using a partially optimized method. The result shows that larger spin-orbital coupling (155.37 cm−1) and intersystem crossing probabilities in spin-forbidden region causes the electron to spin flip at the minimum energy crossing point and access to the lower singlet PES. Nonadiabatic rate constant k is estimated to be quite rapid, so transition state (1TS1) is rate-controlled steps. In addition, the electronic structure of oxygen-atom transfer process is further analyzed by localized molecular orbital and Mayer bond order. The analysis finds that the form of main bonding orbital is the electron contribution from the p(O) in CO2 to the empty d(Re) orbital. 相似文献
92.
93.
Qing-de Kang 《组合设计杂志》1996,4(5):301-321
An LRMTS(v) [resp., LRDTS(v)] is a large set consisting of v − 2 [resp., 3(v − 2)] disjoint resolvable Mendelsohn (resp., directed) triple systems of order v. In this article, we give a method to construct LRMTS(pn + 2) and LRDTS(pn + 2), where pn is a prime power and pn ≡ 1 (mod 6). Using the method and a recursive construction v → 3v, some unknown LRMTS(v) and LRDTS(v) are obtained such as for v = 69, 123, 141, 159, and 3km, where k ≥ 1, m ϵ {7, 13, 37, 55, 57, 61, 65, 67}. © 1996 John Wiley & Sons, Inc. 相似文献
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95.
Dingxuan Ma Huimin Zhao Fan Cao Huihui Zhao Jixin Li Lei Wang Kang Liu 《Chemical science》2022,13(8):2385
Aqueous rechargeable zinc-ion batteries (ZIBs) provide high theoretical capacity, operational safety, low-cost and environmental friendliness for large-scale energy storage and wearable electronic devices, but their future development is plagued by low capacity and poor cycle life due to the lack of suitable cathode materials. In this work, a covalent organic framework (Tp-PTO-COF) with multiple carbonyl active sites is synthesized and successfully introduced in aqueous rechargeable ZIBs for the first time. Tp-PTO-COF delivers high specific capacities of 301.4 and 192.8 mA h g−1 at current densities of 0.2 and 5 A g−1, respectively, along with long-term durability and flat charge–discharge plateaus. The remarkable electrochemical performance is attributed to the abundance of nucleophilic carbonyl active sites, well defined porous structure and inherent chemical stability of Tp-PTO-COF. Moreover, the structural evolution and Zn2+ ion intercalation mechanism are discussed and revealed by the experimental analysis and density functional theory calculations. These results highlight a new avenue to develop organic cathode materials for high performance and sustainable aqueous rechargeable ZIBs.A covalent organic framework (Tp-PTO-COF) with carbonyl active sites was proposed as a novel cathode material and successfully applied in aqueous rechargeable zinc-ion batteries (ZIBs). 相似文献
96.
Shujing Xu Dang Ding Xujie Zhang Lin Sun Dongwei Kang Boshi Huang Xinyong Liu Peng Zhan 《Molecules (Basel, Switzerland)》2022,27(3)
Viral infections pose a persistent threat to human health. The relentless epidemic of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become a global health problem, with millions of infections and fatalities so far. Traditional approaches such as random screening and optimization of lead compounds by organic synthesis have become extremely resource- and time-consuming. Various modern innovative methods or integrated paradigms are now being applied to drug discovery for significant resistance in order to simplify the drug process. This review provides an overview of newly emerging antiviral strategies, including proteolysis targeting chimera (PROTAC), ribonuclease targeting chimera (RIBOTAC), targeted covalent inhibitors, topology-matching design and antiviral drug delivery system. This article is dedicated to Prof. Dr. Erik De Clercq, an internationally renowned expert in the antiviral drug research field, on the occasion of his 80th anniversary. 相似文献
97.
Xiaoxiao Qu Weiwei Kang Changwei Lai Chuanxiang Zhang Suck Won Hong 《Molecules (Basel, Switzerland)》2022,27(3)
High-performance porous carbons derived from tea waste were prepared by hydrothermal treatment, combined together with KOH activation. The heat-treatment-processed materials possess an abundant hierarchical structure, with a large specific surface of 2235 m2 g−1 and wetting-complemental hydrophilicity for electrolytes. In a two-electrode system, the porous carbon electrodes’ built-in supercapacitor exhibited a high specific capacitance of 256 F g−1 at 0.05 A g−1, an excellent capacitance retention of 95.4% after 10,000 cycles, and a low leakage current of 0.014 mA. In our work, the collective results present that the precursor crafted from the tea waste can be a promising strategy to prepare valuable electrodes for high-performance supercapacitors, which offers a practical strategy to recycle biowastes into manufactured materials in energy storage applications. 相似文献
98.
Meccanica - In this work, a bond-based peridynamic de-icing model has been developed to simulate the thermo-mechanical ice removal process of frozen structures. In the proposed numerical method,... 相似文献
99.
窄禁带直接带隙半导体材料碲镉汞(Hg1–xCdxTe)是一种在红外探测与自旋轨道耦合效应基础研究方面都具有重要应用意义的材料.本文对单晶生长的体材料Hg0.851Cd0.149Te进行阳极氧化以形成表面反型层,将样品粘贴在压电陶瓷上减薄后进行磁输运测试,在压电陶瓷未加电压时观察到了明显的SdH振荡效应.对填充因子与磁场倒数进行线性拟合,获得样品反型层二维电子气的载流子浓度为ns=1.25×10^16m^-2.在不同磁场下,利用压电陶瓷对样品进行应力调控,观测到具有不同特征的现象,分析应是样品中存在二维电子气与体材料两个导电通道.零磁场下体材料主导的电阻的变化应来源于应力导致的带隙的改变;而高场下产生类振荡现象的原因应为应力导致的二维电子气能级的分裂. 相似文献
100.