Yurii A Zolotarev,Eduard V Bocharov,Yurii A Borisov et al.
Yurii A Zolotarev et al.
The high-temperature solid-phase catalytic isotope exchange (HSCIE) reaction in organic compounds, which occurs with the participation of hydrogen spillover (SH), was studied experimentally and with DFT B3LYP and MP2 calculations. The HSCIE...
Metal-Centered Noncovalent Interactions: A Comparative Insight into π-Hole- and σ-Hole-Directed Bonds [0.03%]
金属中心的非共价作用力：π穴和σ穴导向键的比较研究
Sanskruti Ramprasad Mishra,Dipankar Sutradhar
Sanskruti Ramprasad Mishra
This article investigates the π-hole-driven interactions of BeCl2, MgCl2, and HgCl2, as well as the σ-hole-directed interactions of MoOF4 and OsO4 with substituted pyridines. Among the π-hole complexes, the Be…N beryllium bond exhibits ...
Photoreforming Hydrogen From Polystyrene, Low-Density Polyethylene, and High-Density Polyethylene Microplastics via UV-Driven Photolysis and TiO2-Based Photocatalysis [0.03%]
基于紫外线辐射和TiO2光催化的塑料微粒的光解重整制氢反应性能研究——聚苯乙烯、低密度聚乙烯和高密度聚乙烯
Miroslava Filip Edelmannová,Petr Praus,Lenka Řeháčková et al.
Miroslava Filip Edelmannová et al.
This study investigated UV-induced photolysis and photocatalysis in the presence of TiO2 (Evonik P25) as methods for producing hydrogen from polystyrene (PS), low-density polyethylene (LDPE), and high-density polyethylene (HDPE) microplasti...
Complexation of Hen Egg White Lysozyme With Bioactive Phenolic Acids: Molecular Insights Into the Binding Mechanisms and Inhibitory Effects Against Protein Aggregation [0.03%]
生物活性酚酸与鸡蛋清溶菌酶的配位作用：结合机制及抑制蛋白质聚集的分子见解
Sona Lyndem,Sibasree Hojaisa,Roohi Choudhury et al.
Sona Lyndem et al.
Protein misfolding and aggregation are central to many protein aggregation disorders, highlighting the need for effective aggregation inhibitors. This study investigated fructose-induced aggregation of hen egg-white lysozyme (HEWL) and its ...
Density Functional Theory-Based Investigation of Adsorption, Permeation, and Desorption of Hydrogen Isotopes in Fe-Cr Alloy of Varied Compositions [0.03%]
基于密度泛函理论的Fe-Cr合金中氢同位素吸附、渗透和解吸行为研究
Anil Boda,Sk MusharafAli
Anil Boda
A fundamental understanding of hydrogen behavior in Fe-Cr alloys is critical for mitigating hydrogen-related challenges in fusion and fission reactor environments. Extensive calculations are performed using plane-wave density functional the...
Lessons Learned on Obtaining Reliable Conductivity Estimates From Molecular Dynamics Simulations [0.03%]
分子动力学模拟中获得可靠电导估计量的经验教训
Paul Zaby,Johannes Ingenmey,Tuanan C Lourenço et al.
Paul Zaby et al.
The calculation of reliable ionic conductivities from molecular dynamics simulations is not a straightforward task, especially for strongly correlated systems, such as ionic liquids or highly concentrated electrolytes, where the Nernst-Eins...
In Situ Surface-Enhanced Raman Spectroscopy of CO2 Reduction by Metal-Organic Framework-Derived Copper Electrode [0.03%]
由金属有机骨架衍生的铜电极还原二氧化碳的原位表面增强拉曼光谱研究
Zezong Zhao,Xiaoyang Fan,Haimin Xu et al.
Zezong Zhao et al.
By pyrolyzing Cu-based MOFs, a Cu0/Cu+1/C/N catalyst with a porous carbon layer coating was synthesized. The combination of the Cu ion-rich active sites derived from MOFs and the Raman signal enhancement associated with Cu nanostructures an...
Electroluminescent Diodes Based on Manganese(II) Organic/Metallic Composite Emissive Layer: A Gas-Phase Vacuum Evaporation Approach [0.03%]
基于锰(II)有机/金属复合发光层的电致发光二极管：一种气相真空蒸发方法
Shaofeng Chen,Linzhong Wang,Wei Ling et al.
Shaofeng Chen et al.
Manganese(II)-based materials are promising for photonic applications due to their low cost, low toxicity, and color-tunable emission via crystal field engineering, making them suitable for uses ranging from anticounterfeiting and X-ray ima...
Predictive Modeling of Bacterial Inactivation With Hydrogen Peroxide Over a Cobalt Ferrite Catalyst [0.03%]
氢氧化钴 ferrite 催化剂下细菌遇过氧化氢失活的预测模型
Viktor Husak,Nazarii Danyliuk,Hynek Roubik et al.
Viktor Husak et al.
Hydrogen peroxide activated by a cobalt ferrite catalyst generates hydroxyl radicals that effectively inactivate bacteria. A continuous-flow packed-bed reactor containing cobalt ferrite was developed and tested for bacterial disinfection. T...
Novel Triazine Derivatives Efficiently Regulate the Interfacial Behavior of Metallic Zinc in Sulfuric Acid Electrolyte [0.03%]
新型三嗪衍生物可有效调节金属锌在硫酸电解质中的界面行为
Zhuohui Li,Kaixuan Yu,Weixing Ming et al.
Zhuohui Li et al.
To investigate the corrosion and interfacial behavior of acidic zinc-based battery systems, this study employed 1 mol/L H2SO4 as a model electrolyte and focused on the severe corrosion and hydrogen evolution of zinc anodes in strongly acidi...