Results 161 to 170 of about 458,655 (311)

In silico characterization of Ciwujianoside E: Structural features, solvation dynamics, and eco-toxicological assessment

Computational and Structural Biotechnology Journal
This work presents an in-depth characterization of Ciwujianoside E through Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) analyses.
A. Marta Navarro-Cuñado, María J. Tapia, Sergio de-la-Huerta-Sainz, Alberto Gutiérrez, Santiago Aparicio   +4 more
doaj   +1 more source

Copper‐based Materials for Photo and Electrocatalytic Process: Advancing Renewable Energy and Environmental Applications

Advanced Functional Materials, EarlyView.
Cu‐based catalysts as a cornerstone in advancing sustainable energy technologies are fully reviewed in this manuscript, highlighting their potential in photo‐ and electrocatalysis. It includes metallic copper, copper oxides, copper sulfides, copper halide perovskites, copper‐based metal–organic frameworks (MOFs), and covalent organic frameworks (COFs),
Jéssica C. de Almeida, Yanjie Wang, Thais A. Rodrigues, Paulo H. H. Nunes, Vagner R. de Mendonça, Paulo H. E. Falsetti, Leticia V. Savazi, Tao He, Alexandra V. Bardakova, Aida V. Rudakova, Jie Tian, Alexei V. Emeline, Osmando F. Lopes, Antonio Otavio T. Patrocínio, Jia Hong Pan, Caue Ribeiro, Detlef W. Bahnemann   +16 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

Unveiling the non-polar [3+2] cycloaddition reactions of cyclic nitrones with strained alkylidene cyclopropanes within a molecular electron density theory study. [PDF]

RSC Adv, 2022
Domingo LR, Ríos-Gutiérrez M, Chulan R, Mahmoud MHH, Ibrahim MM, El-Bahy SM, Rhyman L, Ramasami P.   +7 more
europepmc   +1 more source

Unravelling [3+2] Cycloaddition Reactions through the Molecular Electron Density Theory

, 2018
Después de la primera clasificación de las reacciones 32CA en reacciones de tipo zw y pr, establecidas en el año 2014, la estructura y reactividad de los TACs más importantes utilizados en las reacciones 32CA ha sido completamente caracterizado en base a la MEDT propuesta recientemente.
openaire   +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

Molecular modelling of fullerene C60 functionalized by nitric oxide for use in biological environment

Scientific Reports
The unique potential of fullerene C60 for various biological applications has ignited significant interest. However, its inherent non-polarity poses a critical challenge for its effective integration within biological systems.
Omid Moztarzadeh, Morteza Jamshidi, Avat Arman Taherpour, Vaclav Babuska   +3 more
doaj   +1 more source

Copper Doping Enhances the Activity and Selectivity of Atomically Precise Ag44 Nanoclusters for Photocatalytic CO2 Reduction

Advanced Functional Materials, EarlyView.
By a simple anti‐Galvanic reaction, up to six copper atoms could be preferably doped into the Ag2(SR)5 staple motifs and Ag20 dodecahedral shell of an atomically precise Ag44(SR)30 nanocluster. When anatase TiO2 is used as substrate, the (AgCu)44/TiO2 photocatalyst exhibited much improved activity in photocatalytic CO2 reduction compared to Ag44/TiO2 ...
Ye Liu, Xi Zheng, Xiufan Liu, Tengyuan Gao, Nicola Pinna, Yu Wang   +5 more
wiley   +1 more source

Enhancing Direct Solar Water Splitting via ALD of Multifunctional TiO2/Pt Nanoparticle Coatings With Engineered Interfaces to GaAs/GaInP Tandem Cells

Advanced Functional Materials, EarlyView.
Multifunctional atomic layer deposited coatings and interface treatments enhance direct solar water splitting on GaAs/GaInP tandem cells. Optimized TiO2/Pt nanoparticle bilayers ensure durability and catalytic efficiency with minimal optical losses, while H2 plasma pretreatments maximize photovoltage and interfacial charge extraction.
Tim F. Rieth, Verena Streibel, Oliver Bienek, Sergej Levashov, Johannes Dittloff, Kristof Möller, Johanna Eichhorn, Matthias M. May, Ian D. Sharp   +8 more
wiley   +1 more source

Non Thermal‐Driven Photocatalytic Ammonia Decomposition at Near‐Room Temperature on a Plasmonic Nanocone Array

Advanced Functional Materials, EarlyView.
Plasmonic photocatalytic ammonia decomposition occurs at near‐room temperature on a plasmonic Au nanocone array under visible light illumination. The nanostructure efficiently harnesses plasmonic modes, leading to increased reaction rates upon plasmon decay.
Thanh‐Lam Bui, S. M. Hossein Hejazi, Jan Navrátil, Hana Kmentová, Petr Bábor, Olivier Henrotte, Luca Mascaretti, Matteo Bisetto, Stephen K. Sanders, Andrea Schirato, Michal Otyepka, Piotr Błoński, Tiziano Montini, Radek Zboril, Paolo Fornasiero, Alessandro Alabastri, Alberto Naldoni, Stepan Kment   +17 more
wiley   +1 more source