Results 241 to 250 of about 166,181 (310)

Yttrium-Modified B₁₂N₁₂ Nanocages for High-Performance H₂ Sensing: Insights from DFT Calculations on Sensitivity, Selectivity, and Recovery. [PDF]

ACS Omega
do Nascimento WDCL, Sousa NS, Silva ALP, Maciel AP.   +3 more
europepmc   +1 more source

Solvent‐Mediated Reactivity Control of Lewis‐Paired Dopants as a Versatile Strategy for Tunable and Stable Doping of Organic Semiconductors

Advanced Materials, EarlyView.
Solvent‐mediated reactivity control of Lewis‐paired dopants enables highly efficient, finely tunable, and stable doping of organic semiconductors. The optimally doped semiconductor films exhibit superior thermoelectric performance and doping stability, feature delocalized polarons along structurally ordered polymer backbones, and outperform ...
Sang Beom Kim, Eui Hyun Suh, Taek Seong Lee, Andreas W. Erhardt, Iain McCulloch, Jaeyoung Jang   +5 more
wiley   +1 more source

Synthesis, crystal structure, DFT calculations, in-vitro and in-silico studies of novel chromone-isoxazoline conjugates as antibacterial and anti-inflammatory agents. [PDF]

Sci Rep
Bouzammit R, El Hachlafi N, El Fadili M, El Khabchi M, Kanzouai Y, Salghi R, Alanazi MM, Chalkha M, Pop AM, Gal E, Gaina LI, Al Houari G.   +11 more
europepmc   +1 more source

Inverse Design of Amorphous Materials With Targeted Properties

Advanced Materials, EarlyView.
AMDEN is a diffusion model framework for the inverse design of amorphous materials with targeted properties. By incorporating Hamiltonian Monte Carlo refinement into the denoising process, the framework overcomes the challenge of generating thermally relaxed disordered structures.
Jonas A. Finkler, Yan Lin, Tao Du, Jilin Hu, Morten M. Smedskjaer   +4 more
wiley   +1 more source

A novel anthocyanins hydroxyethyl cellulose film for intelligent chicken meat packaging with mechanical study, DFT calculations and molecular docking study. [PDF]

Sci Rep
Tohamy HS.
europepmc   +1 more source

n‐Type Polymer Radio Frequency Rectifiers Operating at 18.5 GHz

Advanced Materials, EarlyView.
Combining an n‐doped polymer semiconductor with wafer‐scale asymmetric planar electrodes featuring work function‐engineered contacts yields radio‐frequency diodes and rectifying circuits operating at up to 18.5 GHz. The devices combine scalable manufacturing with an operating frequency previously unattainable by large‐area organic electronics ...
Lazaros Panagiotidis, Filip Aniés, Yiyang Yu, Mohammed Ghadiyali, Hendrik Faber, Zhanibek Bizak, Youssef Kabri, Pavlos Tzourmpakis, Suman Mandal, Linqu Luo, Temur Maksudov, Mohamad Insan Nugraha, Harold F. Mazo‐Mantilla, Patrice Vanelle, Julie Broggi, Khaled N. Salama, Udo Schwingenschlögl, Martin Heeney, Atif Shamim, Thomas D. Anthopoulos   +19 more
wiley   +1 more source

Innovative Azo Disperse Dyes Containing a Hydrazide-Hydrazone Moiety: Design, DFT Calculations, Antimicrobial and Antibiofilm Activities, and Dyeing Performance on Polyester Fabrics. [PDF]

ACS Omega
Elgammal WE, Ali AA, Elhagali GAM, Ismail MA, Belal A, Albezrah NKA, Ali MAM, El-Tabakh MAM, Alrayyani MA, El-Gaby MSA.   +9 more
europepmc   +1 more source

New‐Era Polymer Thermoelectrics: Material Innovations, Doping Frontiers, Decoupling Strategies, and Unconventional Applications

Advanced Materials, EarlyView.
The field of polymer thermoelectrics is entering a new era, featuring breakthroughs in addressing the conventional performance disparity between p‐type and n‐type polymers, pioneering doping frontiers, and sophisticated decoupling strategies. This review explores innovations in molecular design and superior stabilities, bridging the gap from ...
Suhao Wang
wiley   +1 more source

Synthesis and Biological Assessment of Cyanopyridine-Based 1,3,4-Oxadiazole Derivatives: Anticancer Potential, Antioxidant Activity, Molecular Docking, and DFT Calculations. [PDF]

J Biochem Mol Toxicol
Zebbiche Z, Şekerci G, Houssem B, Küçükbay F, Tekin S, Küçükbay H, Boumoud B.   +6 more
europepmc   +1 more source

Phase Boundary Engineering of Co2P‐CoP Branched Nanoparticles Enhances Cobalt Oxidation for Oxygen Evolution Electrocatalysis

Advanced Materials, EarlyView.
Phase boundaries between Co2P and CoP are constructed through a controlled transformation of Co to Co2P‐CoP branched nanoparticles. The polycrystalline mixed‐phase Co2P‐CoP branches are enriched with phase boundaries that stabilize Co active sites for OER. This work highlights phase boundary engineering as a powerful approach to tailor active sites and
Zeno R. Ramadhan, Soshan Cheong, Sankhadip Saha, Qinyu Li, Xiaoran Zheng, Samuel V. Somerville, Agus R. Poerwoprajitno, Priyank V. Kumar, Liming Dai, J. Justin Gooding, Richard D. Tilley   +10 more
wiley   +1 more source