Results 91 to 100 of about 305,085 (308)

Sulfur‐Free Ultrahigh‐Refractive‐Index Polymers Enabled by Densely Packed Oxygen‐Bridged Dibenzofuran‐Cardo Architectures

Advanced Functional Materials, EarlyView.
A new class of sulfur‐free, oxygen‐bridged dibenzofuran‐based polymers is developed for ultrahigh‐refractive‐index applications. The rigid π‐extended architecture and enhanced molecular polarizability enable exceptional optical performance, combining refractive indices up to 1.848 with high Abbe numbers and full visible transparency. This work offers a
Hend A. Hegazy, Gyeongsoo Kim, Sooyoung Lee, Mohamed R. Elmasry, Youn‐Chul Kim, Changsik Song   +5 more
wiley   +1 more source

Unraveling the Antioxidant Potential of Tectochrysin: A Quantum Chemical Approach to Radical Scavenging Mechanisms

Cumhuriyet Science Journal
In this study, we conducted a comprehensive quantum chemical investigation to elucidate the antioxidant mechanisms of tectochrysin via hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT), and sequential proton loss
Dilara Özbakır Işın, Şaban Erdoğan
doaj   +1 more source

Network Topology Governs Photocatalytic Water Splitting in Organic Two‐Dimensional Crystals

Advanced Functional Materials, EarlyView.
Network topology in organic two‐dimensional crystals (O2DCs) dictates the photocatalytic water splitting performance. Kagome‐lattice O2DCs exhibit strong electron‐hole mass asymmetry, spatially separated carriers, and longer recombination lifetimes, exceeding rhombic isomers.
Preeti Bhauriyal, Thomas Heine
wiley   +1 more source

Crystal structure, Hirshfeld surface analysis, and DFT and molecular docking studies of 6-cyanonaphthalen-2-yl 4-(benzyloxy)benzoate

Acta Crystallographica Section E: Crystallographic Communications
In the title compound, C25H17NO3, the torsion angle associated with the phenyl benzoate group is −173.7 (2)° and that for the benzyloxy group is −174.8 (2)° establishing an anti-type conformation.
Mahadevaiah Harish Kumar, Shivakumar Santhosh Kumar, Hirehalli Chikkegowda Devarajegowda, Hosapalya Thimmaiah Srinivasa, Bandrehalli Siddagangaiah Palakshamurthy   +4 more
doaj   +1 more source

Chitin‐Derived Carbon‐Metal Functional Materials

Advanced Functional Materials, EarlyView.
Functional carbon materials are synthesized from combination of biopolymer (chitin) and iron precursors. The resultant material exhibits superior surface area and adsorptive properties compared to carbon materials synthesized directly from pure chitin.
Herry Fang, Chao Hsuan (Joseph) Sung, Haitao Yu, Ezra Sarmiento, Katarina Kotanchek, Ryan Christopher Lee, Michelle Chan, David Kisailus   +7 more
wiley   +1 more source

Benchmarking Charge-Transfer Excited States in TADF Emitters: ∆DFT outperforms TD-DFT for Emission Energies [PDF]

Charge-transfer excited states are crucial to modern electronics, particularly organic light-emitting diodes (OLEDs) based on thermally-activated delayed fluorescence (TADF).
Lukas, Kunze, Stefan, Grimme, Jan-Michael, Mewes, Thomas, Froitzheim, John, Herbert   +4 more
core   +2 more sources

Extracting Knowledge from DFT: Experimental Band Gap Predictions Through Ensemble Learning [PDF]

, 2018
The field of materials science has seen an explosion in the amount of accessible high quality data. With this sudden surge of data, the application of machine learning (ML) onto materials data has led to great results.
Steven Kauwe (5879180), Taylor, Welker, Steven, Kauwe, Taylor Sparks (5879243), Taylor, Sparks, Taylor Welker (5879290)   +5 more
core   +1 more source

Structural and Mechanical Properties of Orthorhombic Libeh3: AB-Initio Study

Annals of West University of Timisoara: Physics
The structural parameters and the elastic properties of orthorhombic LiBeH3 material were predicted theoretically using the density functional theory (DFT).
Rahrah M., Lebga N., Latreche A., Daoud S., Benmakhlouf A.   +4 more
doaj   +1 more source

In Vitro and In Silico Antioxidant Activity of Novel Peptides Prepared from Paeonia Ostii ‘Feng Dan’ Hydrolysate

Antioxidants, 2019
Antioxidant peptides derived from natural products have superior performance and broader application prospects. In this study, five novel antioxidant peptides were prepared from Paeonia ostii (P.
Min Wang, Cong Li, Haoyu Li, Zibo Wu, Bang Chen, Yibo Lei, Yehua Shen   +6 more
doaj   +1 more source

Direct Integration of Conductive, Emissive Perovskite Nanocrystals Into Efficient Light‐Emitting Diodes Without Post‐Synthetic Ligand Exchange

Advanced Functional Materials, EarlyView.
We demonstrate the direct integration of CsPbBr3 perovskite nanocrystals (PNCs) into optoelectronic devices without post‐synthetic ligand exchange. This is achieved by synthesizing PNCs stabilized by strong‐binding‐energy oleylammonium–bromide pairs instead of oleate ligands. The resultant low ligand density and minimized surface defects enhance charge
Jigeon Kim, Yubin Lee, Gyeong Eun Seok, Dong Gyu Lee, Seongwon Lee, Huieun Kim, Sung Woo Jang, Wooyeon Kim, Wondo Choi, Woo Hyeon Jeong, Donghun Lee, Min Jae Ko, Won Bin Im, Jinhan Cho, Tae Kyung Lee, Bo Ram Lee, Younghoon Kim   +16 more
wiley   +1 more source