Results 101 to 110 of about 264,880 (337)

A GPU Poisson-Fermi Solver for Ion Channel Simulations

, 2017
The Poisson-Fermi model is an extension of the classical Poisson-Boltzmann model to include the steric and correlation effects of ions and water treated as nonuniform spheres in aqueous solutions.
Chen, Jen-Hao, Chen, Ren-Chuen, Liu, Jinn-Liang   +2 more
core   +1 more source

Understanding the Chemical and Electronic Properties of Sub‐Monolayer TiO2 on High Surface Area Silica for Jet Fuel Synthesis Applications

Advanced Functional Materials, EarlyView.
Sub‐monolayer titania grafted onto mesoporous silica enables solvent‐free photocatalytic upgrading of furfural and cyclopentanone into jet fuel precursors. Advanced spectroscopic methods reveal tunable surface speciation, acidity, and bandgaps, enhancing catalytic efficiency.
Mark A. Isaacs, Charalampos Drivas, Arthur Graf, Sasha Kroon, Santosh Kumar, Junxi Liu, Antonio Torres‐Lopez, Cameron Price, Edward Garland, Ines Lezcano‐Gonzalez, Christopher. M. A. Parlett, Vannia C. dos Santos‐Durndell, Lee J. Durndell   +12 more
wiley   +1 more source

MnI‐Functionalized Covalent Organic Framework as Efficient Electrocatalyst for CO2 Reduction in a Catholyte‐Free Zero‐Gap Electrolyzer

Advanced Functional Materials, EarlyView.
This work demonstrates the successful integration of a phenanthroline‐based 2D COF with MnI catalytic sites into a catholyte‐free membrane‐electrode‐assembly cell for CO2 electroreduction. The crystalline COF actively suppresses Mn⁰–Mn⁰ dimerization, achieving a turnover frequency of 617 h⁻¹ at 2.8 V (full‐cell potential), and enabling stable operation.
Laura Spies, Marcos Eduardo G. Carmo, Gonçalves J. Marrenjo, Stephan Reuther, Patrick Ganswindt, Antonio Otavio T. Patrocinio, Thomas Bein, Osmando F. Lopes, Jenny Schneider   +8 more
wiley   +1 more source

6-Chloro-2,4-bis(dimethylamino)-1,3,5-trimethylborazine

Acta Crystallographica Section E, 2013
The borazine ring of the title molecule, C7H21B3ClN5, shows a mild distortion from a planar to a flattened boat conformation. Steric effects due to the methyl and dimethylamine substituents appear to be the cause of this distortion.
Mark A. Rodriguez, Theodore T. Borek
doaj   +1 more source

Rational Fine‐Tuning of MOF Pore Metrics: Enhanced SO2 Capture and Sensing with Optimal Multi‐Site Interactions

Advanced Functional Materials, EarlyView.
A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing, Abdulrahman Mohabbat, István Boldog, Jens Möllmer, Marcus Lange, Yulyan Haiduk, Tobias Heinen, Vladimir Pankov, Oliver Weingart, Christoph Janiak   +9 more
wiley   +1 more source

Adalimumab‐Poloxamer Conjugate for Bio‐Better: Enhanced Stability and Function

Advanced Functional Materials, EarlyView.
Antibody‐polymer conjugates, particularly poloxamer conjugates, enhance antibody stability by improving tolerance to physicochemical stress and attenuating proteolysis by proteases. Furthermore, the higher affinity observed with poloxamer conjugation compared to standard PEGylation results in improved therapeutic efficacy in rheumatoid arthritis mouse ...
Jaewon Roh, Sanghee Lee, Soomin Cho, Kun Na   +3 more
wiley   +1 more source

A database of steric and electronic properties of heteroaryl substituents

Scientific Data
Heteroaryl substituents are important building blocks of functionalized organic compounds in drug discovery, materials science, and catalysis. Quantitative descriptions of steric and electronic properties of heteroaryl substituents are essential in ...
Turki M. Alturaifi, Grace E. Scofield, Shengchun Wang, Peng Liu   +3 more
doaj   +1 more source

Influence of Nitrogen Bases on Epoxidation of Cyclooctene with Sodium Periodate Catalysed by Manganese(III) Porphyrins [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 1999
Effects of imidazoles and substituted pyridines and pure s-donors on the oxidation of cyclooctene with NaIO4 by 5,10,15,20-tetraphenylporphyrinato-manganese(III) acetate, Mn(TPP)OAc, and 5,10,15,20-Tetramesitylporphyrinato-manganese(III) acetate, Mn(TMP ...
Daryoush Mohajer, Reza Tayebee
doaj  

Three Dimensional Quantitative Structure-Activity Relationships of Sulfonamides Binding Monoclonal Antibody by Comparative Molecular Field Analysis [PDF]

, 2008
The three-dimensional quantitative structure-activity relationship (3D-QSAR) model of sulfonamide analogs binding a monoclonal antibody (MabSMR) produced against sulfamerazine, was carried out by comparative molecular field analysis (CoMFA).
Congming Wu, Haiyang Jiang, Jianzhong Shen, Linli Cheng, Ross C. Beier, Xingyuan Cao, Xinling Yang, Zhanhui Wang, Zhenpeng Kai   +8 more
core   +1 more source

steric isotope effect

, 2014
Citation: 'steric isotope effect' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.S06001 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source