Results 81 to 90 of about 271,538 (282)

Energetic Aspects and Molecular Mechanism of 3-Nitro-substituted 2-Isoxazolines Formation via Nitrile N-Oxide [3+2] Cycloaddition: An MEDT Computational Study

Molecules
Regioselectivity and the molecular mechanism of the [3+2] cycloaddition reaction between nitro-substituted formonitrile N-oxide 1 and electron-rich alkenes were explored on the basis of the wb97xd/6-311+G(d) (PCM) quantum chemical calculations.
Ewa Dresler, Aneta Wróblewska, Radomir Jasiński   +2 more
doaj   +1 more source

Multi-Component-Multiphase Flash Calculations for Systems Containing Gas Hydrates by Direct Minimization of Gibbs Free Energy [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2006
The Michelsen stability and multiphase flash calculation by direct minimization of Gibbs free energy of the system at constant temperature and pressure, was used for systems containing gas hydrates. The solid hydrate phase was treated as a solid solution.
Amir Abbas Izadpanah, Mohsen Vafaie Sefti, Farshad Varaminian   +2 more
doaj  

Engineering Hydrogen‐Down Water Configurations for Ampere‐Level Electrochemical CO2 Reduction to Formate

Advanced Functional Materials, EarlyView.
Electrochemical CO2 reduction (ECR) to formate is a promising route for sustainable chemical production. Herein, we report the synthesis catalysed byBi‐HfO2@C. The AIMD simulations, DFT calculations, and in situ SEIRAS measurements show that the modification of HfO2 on the Bi surface steers the interfacial water to adopt a favorable hydrogen‐down (OH2↓)
Xiao‐Dong Guo, Shao‐Qing Liu, Jia‐Yi Wu, Qi‐Rui Wen, Xiaoxiao Wei, Shu‐Wen Wu, Xian‐Zhu Fu, Jing‐Li Luo   +7 more
wiley   +1 more source

Studying the geometrical, electronic and spectroscopic properties comparative between corannulene and coronene: Via DFT study

Next Materials
The geometrical, spectroscopic, electronic, and thermo-dynamic coronene characterization (C24, C24O), and Corannulene (C20, C20O) have been investigated and contrasted in the present study.
Hamid A. Fayyadh, Mohammed T. Hussein, Taif Talib Khalaf   +2 more
doaj   +1 more source

Revealing the Hidden Role of Cd in p‐Type Mg3Sb2: Enhanced Thermoelectric Performance by Grain Boundary Segregation Engineering

Advanced Functional Materials, EarlyView.
The hidden role of Cd segregation at grain boundaries is revealed in p‐type Mg3Sb2 by atom probe tomography and other advanced characterizations. Grain boundary Cd enrichment suppresses the SbMg+ hole‐killer formation and lowers potential barriers, enhancing electrical conductivity.
Zhou Li, Deming Dong, Xiaoyu Yang, Jun Qian, Mengruizhe Kong, Han Wan, Ni Ma, Wei Bai, Pengfei Nan, Binghui Ge, Jiming Song, G. Jeffrey Snyder, Yuan Yu   +12 more
wiley   +1 more source

Influence of Valsartan on the thermodynamics of micellization of anionic surfactant Sodium Dodecyl Sulphate

European Pharmaceutical Journal, 2016
In this manuscript was investigated behaviour of drug valsartan by micellar media of anionic surfactant sodium dodecyl sulphate. As the method was used electrical conductivity for the determination of critical micelle concentration at different ...
Stopková L., Hriňaková A., Bezáková Ž., Andriamanty F., Žufková V.   +4 more
doaj   +1 more source

Mixed‐Metal Promotion in a Manganese‐Molybdenum Oxynitride as Catalyst to Integrate C─C and C─N Coupling Reactions for the Direct Synthesis of Acetonitrile from Syngas and Ammonia

Advanced Materials, EarlyView.
Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje, Wilson Henao, Tania Rodenas, Patricia Concepción, Virginia Pérez Dieste, Alexander Missyul, Giovanni Agostini, Gonzalo Prieto   +7 more
wiley   +1 more source

High-Throughput Screening of High-Performance Thermoelectric Materials with Gibbs Free Energy and Electronegativity. [PDF]

Materials (Basel), 2023
Xu G, Xin J, Deng H, Shi R, Zhang G, Zou P.   +5 more
europepmc   +1 more source

POM‐Based Water Splitting Catalyst Under Acid Conditions Driven by Its Assembly on Carbon Nanotubes

Advanced Materials, EarlyView.
A newly‐engineered POM‐based electrocatalyst incorporating non‐innocent counter cations exhibits fast kinetics for either the OER or HER under strongly acidic conditions (1 m H2SO4), depending on whether it is assembled on carbon nanotubes (1@CNT) or physically mixed with them (1/CNT). In water‐splitting tests using a two‐electrode setup, these systems
Eugenia P. Quirós‐Díez, Melanie Guillén‐Soler, Carlos Herreros‐Lucas, Alejandro López‐Moreno, José Manuel Vila‐Fungueiriño, Antonio Luis Llamas‐Saiz, Karol Strutyński, Manuel Melle‐Franco, María del Carmen Giménez‐López   +8 more
wiley   +1 more source

Non‐Invasive Brain Targeted Delivery of Cannabidiol for Alleviating Neuroinflammatory Disease

Advanced Materials, EarlyView.
The glucose‐functionalized nanoparticles (GNPs) are developed for the brain‐targeted delivery of cannabidiol (CBD). GNPs bypass the blood‐brain barrier (BBB) via glucose transporter‐1 (GLUT‐1) and release CBD in response to reactive oxygen species (ROS).
Yibin Wang, Yundong Li, Xin Wang, Yaning Hou, Wei Deng, Meng Zheng, Yan Zou, Bingyang Shi   +7 more
wiley   +1 more source