Results 51 to 60 of about 4,981 (238)

Stabilization of Strongly Reduced Fe(I) Single Atom Species Coordinated in a 2D Self‐Assembled Metal–Organic Network

Advanced Functional Materials, EarlyView.
A graphene‐supported 2D metal–organic network stabilizes highly reactive Fe(I)‐N4 single sites through Co‐induced charge redistribution. Combined experiments and theory reveal Fe(I) formation, oxygen‐driven oxidation, and O2 activation mechanisms, offering a strategy to access low‐valent iron centers relevant to catalytic and biological processes ...
Alessandro Namar, Basant Roondhe, Michela De Col, Stefania Baronio, Matteo Jugovac, Mattia Scardamaglia, Eleanor Frampton, Nikolay Vinogradov, Paolo Giannozzi, Erik Vesselli   +9 more
wiley   +1 more source

Engineering a Fluorinated AlPO4 Interface: Toward High Initial Coulombic Efficiency and Stable Oxygen Redox in Li‐Rich Layered Oxide Cathodes

Advanced Functional Materials, EarlyView.
We report a chemically incorporated fluorinated AlPO4 (AlPO4‐F) architecture that functions as a multifunctional “interfacial fortress” for Li‐rich layered oxides (LLOs). By modulating the surface potential to –32.16 mV, this architecture enriches Li+ concentration and repels detrimental electrolyte anions.
Hojun Moon, Harim Jeong, Younghwon Kim, Buseong Kim, Geunhyeong Kim, Suyeon Lee, Jeongjin Lee, Joonwoo Kim, Jemin Lee, Youngsoo Kim, Young‐Il Kim, Dae Won Cho, Jeeyoung Yoo, Misook Kang   +13 more
wiley   +1 more source

Decoupling Li+ Transport in Self‐Healing Polymer Dual‐Salt Electrolytes for Room Temperature Lithium Metal Batteries

Advanced Functional Materials, EarlyView.
A self‐healable polymer matrix, crosslinked via dynamic imine bonds, is synergistically coupled with a LiPF6–LiDFOB dual‐salt system to decouple Li+ from the polymer matrix, enabling fast Li+ transport. This strategy offers an effective pathway toward high‐performance, next‐generation gel‐polymer‐based Li‐metal batteries.
Soumallya Banerjee, Yu‐Te Chen, Chi‐Hsuan Lee, Atul Dhage, Zeeshan Alam Ansari, Chun‐Wei Pao, Shun‐Hsiang Chan, Shun‐Ming Huang, Chu‐Chen Chueh, Hong‐Cheu Lin, Chih Wei Chu   +10 more
wiley   +1 more source

Role of Structural Disorder on Phonon Transport and Thermal Conductivity in Li6PS5Br

Advanced Functional Materials, EarlyView.
Solid electrolytes are fast ion and slow heat conductors. Although both transport properties are governed by lattice dynamics and atomic structure, their interplay remains poorly understood. Here, we study this interrelation in anion‐ordered and disordered Li6PS5Br.
Lukas Ketter, Ryoma Sasaki, Kyra Strotmann, Wolfgang G. Zeier, Yoshitaka Tateyama   +4 more
wiley   +1 more source

Continuous-flow photogeneration of nitrosobenzaldehydes enables indazolone formation

Communications Chemistry
1,2-Dihydro-3H-indazol-3-ones (indazolones) are nitrogen-containing heterocycles with broad biological relevance, yet their synthesis often relies on harsh conditions or expensive metal catalysts.
Nicolas Leclercq, Diana V. Silva-Brenes, Jean-Christophe M. Monbaliu, Marcus Baumann   +3 more
doaj   +1 more source

Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)

CHIMIA, 2013
The recently introduced molecular descriptor (Single Exponential Decay Detector - SEDD) [P. de Silva, J. Korchowiec, T. A. Wesolowski, ChemPhysChem 2012, 13, 3462] is used to visualize bonding patterns in molecules.
Piotr de Silva, Jacek Korchowiec, Nirmal Ram J. S., Tomasz A. Wesolowski   +3 more
doaj   +1 more source

The Effect of Hydrophilic Headgroup Chemistry on Peptoid‐Directed Mineralization of CaCO3

Advanced Functional Materials, EarlyView.
Amphiphilic peptoids alter the pathway and outcome of calcium carbonate crystallization, which progresses through amorphous calcium carbonate (ACC) to vaterite to calcite rhombs in the absence of peptoids. In contrast, amine‐terminated peptoids produce vaterite disks and carboxyl‐terminated peptoids produce calcite mesocrystals.
Biao Jin, Chunhui Wu, Thi Kim Hoang Trinh, Wenhao Zhou, Chun‐Long Chen, James J De Yoreo   +5 more
wiley   +1 more source

Reshaping Antioxidant Activity via Photoisomerization: A Comparative Theoretical Study of Pterostilbene and Resveratrol

Antioxidants
This study elucidates the regulatory mechanisms of methoxy substitution and photoexcitation on the antioxidant properties of pterostilbene (PTE) versus resveratrol (RES), employing a combined approach of multi-reference calculations, density functional ...
Lei Wang, Chaofan Sun
doaj   +1 more source

The Nitrilimine–Alkene Cycloaddition Regioselectivity Rationalized by Density Functional Theory Reactivity Indices

Molecules, 2017
Conventional frontier molecular orbital theory is not able to satisfactorily explain the regioselectivity outcome of the nitrilimine–alkene cycloaddition.
Giorgio Molteni, Alessandro Ponti
doaj   +1 more source

Molecular quantum similarity using conceptual DFT descriptors

Journal of Chemical Sciences, 2005
This paper reports a Molecular Quantum Similarity study for a set of congeneric steroid molecules, using as basic similarity descriptors electron density ρ(r), shape function σ(r), the Fukui functions f+(r) and f−(r) and local softness s+(r) and s−(r).
Patrick Bultinck, Ramon Carbó-Dorca
openaire   +2 more sources