Results 141 to 150 of about 9,130,676 (246)

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

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

Homology Modeling and Molecular Dynamics Simulation Studies of a Marine Alkaline Protease

Bioinformatics and Biology Insights, 2012
Xiaofeng Ji, Wei Wang, Yuan Zheng, Jianhua Hao, Mi Sun   +4 more
doaj  

Molecular dynamics simulation study on macroscopic mechanical deterioration and microscopic hydration mechanism of mudstone. [PDF]

PLoS One
Hou L, Li S, Bai J, Wang C, Liu Y, Zhu Z.   +5 more
europepmc   +1 more source

Ligand Assisted Epitaxial Growth of CsPbBr3 Microcrystal Resonators With Record ‐Low Lasing Thresholds

Advanced Functional Materials, EarlyView.
Solution‐based ligand‐assisted epitaxial growth (LAEG) yields high‐quality CsPbBr3 microcrystals on different substrates with superior morphology, passivated surfaces, and high photoluminescence quantum yield. These robust micro‐resonators achieve record‐low room‐temperature lasing thresholds of 7.2 kW·cm−2 and maintain operational stability up to 90 ...
Shuyu Zhou, Viktor Rehm, Zijian Peng, Tomáš Hrbek, Anastasia Barabash, Christoph J. Brabec, Berke Özyalin, Yufei Han, Johannes Böhmer, Johannes Will, Erdmann Spiecker, Klaus Götz, Tobias Unruh, Jędrzej Korczak, Tomasz Story, Felix Hilpert, Olaf Brummel, Jörg Libuda, Iva Matolínová, Wolfgang Heiss   +19 more
wiley   +1 more source

Molecular Dynamics Simulation of the Gas Hydrate Nucleation Process in a Coal Matrix. [PDF]

ACS Omega
Liu C, Chen Q, Zheng Z, Zang Q, Wu Q, Zhang B, Shao Z, Zhang Q, Wu Q.   +8 more
europepmc   +1 more source

Lone‐Pair‐Induced Lattice Distortion in Lead‐Free Hybrid Perovskites for High‐Performance Nanogenerators

Advanced Functional Materials, EarlyView.
A lead‐free tin‐based hybrid perovskite is designed in which stereochemically active lone‐pair electrons on tin distort the crystal lattice and break its symmetry. Blended into a flexible polymer, the material converts pressure into electricity at milliwatt‐scale power density and continues working far below freezing, powering a commercial wristwatch ...
Majid Haji Bagheri, Asif Abdullah Khan, Md Fahim Al Fattah, Mahmoud Almadhoun, Shamaila Shahzadi, Aixi Pan, Md Soyaeb Hasan, Henry Wu, Arash Aghigh, Bhawna Bhawna, François Légaré, Vivek Maheshwari, Dayan Ban   +12 more
wiley   +1 more source

Microscopic mechanism study of nitromethane oxidation: based on ReaxFF molecular dynamics simulation. [PDF]

RSC Adv
Deng W, Li Q, Chao Y, Chen B, Yi L.
europepmc   +1 more source

Reaction‐Time pH Stabilization by Poly(acrylic acid) with Ethanol‐Mediated Growth Control for Efficient Hydrothermal Sb2(S,Se)3 Solar Cells

Advanced Functional Materials, EarlyView.
Poly(acrylic acid) acts as a reaction‐time pH buffer during hydrothermal Sb2(S,Se)3 growth through its COOH/COO‐ equilibrium. When combined with ethanol‐regulated growth, this buffering strategy reduces Sb‐O related surface disorder, improves local electronic uniformity and carrier collection, and increases the champion solar‐cell efficiency to 10.25%,
Juhee Lee, Geumha Lim, Wookyung Jeon, Seongju Park, Jinwoo Chu, Yohan Yoon, William Jo, Byungha Shin   +7 more
wiley   +1 more source

Analyzing the Azorubine (E122) Adsorption Mechanism on Alumina Using Molecular Dynamics Simulation and the Density Functional Theory Approach. [PDF]

ChemistryOpen
Ameziane El Hassani A, Khnifira M, Ameziane El Hassani I, Adadi M, ALSaeedy M, Benjelloun AT, Abdennouri M.   +6 more
europepmc   +1 more source