Results 111 to 120 of about 179,504 (276)

Accelerated Discovery of Topological Spin Phase Diagrams in CrSBr Magnets Via High‐Throughput Optimization

Advanced Functional Materials, EarlyView.
Here, we develop a high‐throughput algorithm that accelerates the elucidation of phase diagrams of topological spin textures using limited computational resources at high numerical accuracy. Applying this framework to the van der Waals magnet CrSBr, we unveiled a hierarchy of previously unknown topological textures (domain‐wall bimerons, bimeron chains,
Andrew Lyall, Mohammad H. Badarneh, Cristian Bonato, Rebecca Cheung, Elton J. G. Santos   +4 more
wiley   +1 more source

Nitride MXenes Beyond Carbides: Bridging the Gap Between Computational Prediction and Experimental Realization

Advanced Functional Materials, EarlyView.
Nitride MXenes remain constrained by a persistent gap between computational prediction and experimental realization. This Review identifies the thermodynamic, kinetic, and chemical barriers limiting their synthesis, critically evaluates emerging fabrication routes, and proposes a multidimensional computational‐experimental framework to accelerate the ...
Naresh Varnakavi, Masoud Soroush
wiley   +1 more source

SOLVATION FREE ENERGY OF THIENO [3,2-b] PYRIMIDINE ANALOGS COMPRISING INTERMOLECULAR SOLVATION AND INTRAMOLECULAR SELF-SOLVATION [PDF]

, 2014
Objective: The aim was to estimate the various physiochemical properties of a molecule and the de-solvation cost for its binding to macromolecular receptors, the solvation free energy is a fundamental thermodynamics that has to be used.
K, Prabhu, Gopalakrishnan Vk, Mahto, Manoj Kumar, Prabhu K, VK, GOPALAKRISHNAN, Manoj Kumar Mahto   +5 more
core  

Defect‐Free Transfer Principles for Scalable, Thin Garnet‐Based Hybrid Solid Electrolytes in Solid‐State Batteries

Advanced Functional Materials, EarlyView.
Defect‐free transfer principles enable scalable fabrication of 15 µm‐thin garnet‐based hybrid solid electrolytes. Hansen solubility parameters correlate interfacial compatibility with coating, transfer, and impregnation behavior, guiding rational selection of slurry/substrate, binder/substrate, and binder/polymer electrolyte combinations.
Seul Gi Chu, Myeong Hwan Lee, Jungdon Suk, Seung‐Wan Song, Hye Min Ryu, Halim Kang, Jusung Han, Myung‐Soo Park, Yongku Kang   +8 more
wiley   +1 more source

Carbon chemical speciation and polymerization in liquid metals

Carbon Trends
Understanding the chemical speciation and thermodynamics of metal-carbon polymerization in liquid metals such as aluminum, copper, and silver is critical to advancing carbon-based materials with unique properties.
Devyesh Rana, Emma Egli, Lourdes Salamanca-Riba, Steven R. Lustig   +3 more
doaj   +1 more source

Lewis Acid Site Engineering in MOF‐Derived Aluminum Oxide/Carbon Composites for Dechlorination of Waste Plastic Pyrolysis Oil

Advanced Functional Materials, EarlyView.
Controlled carbonization of an Al‐MOF partially decomposes its linkers, exposing coordinatively unsaturated Al centers within an oxide/carbon composite. The resulting Lewis acid sites, rather than surface area, govern organochlorine capture: the composite removes chemically diverse organochlorines from waste plastic pyrolysis oil, outperforms a ...
Seong Cheon Kim, Byeongju Jeon, Suk Hyun Lim, Eun Hee Kwon, Nam Sun Nho, Siyoung Q. Choi, Jeasung Park   +6 more
wiley   +1 more source

A New Strategy for Creating Quantum Light Emitters Via Post‐Growth Hydrogen‐Ion Irradiation of III‐V Nanowires

Advanced Functional Materials, EarlyView.
A post‐growth method is demonstrated to realize energy‐tunable quantum emitters in GaAs/GaAsN/GaAs core–multishell nanowires on a Si substrate. By combining the N‐induced bandgap reduction with H‐ion irradiation, the GaAsN potential landscape is engineered, enabling isolated, narrow emission lines that function as single‐photon sources with g(2)(0) ∼ 0.
Akant Sagar Sharma, Paolo De Vincenzi, Nadine Denis, Francesca Santangeli, Riccardo Pallucchi, Harikrishnan Gopalakrishnan, Elena Blundo, Antonio Polimeni, Marco Felici, Fumitaro Ishikawa, Marta De Luca   +10 more
wiley   +1 more source

Reversible Calcium Alloying on Bulk and Indium (Sub)‐Micro Negative Electrodes for Calcium‐Based Batteries

Advanced Functional Materials, EarlyView.
Description: Indium metal serves as a reversible calcium‐alloying negative electrode. By transitioning from planar electrodes to powders and (sub‐)micron indium particles, the specific surface area is increased, improving the areal capacity density and cycling stability for calcium‐based batteries.
Wouter Monnens, Robert Markowski, Zhenyu Zhou, Claude Poleunis, Livia Grgurić, Jan Bitenc, Pingping Tan, Han‐Hung Hsu, Alexandru Vlad, Koen Binnemans, Jan Fransaer   +10 more
wiley   +1 more source

Solvation Thermodynamics in Different Solvents: Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory. [PDF]

J Chem Inf Model, 2020
Kraml J, Hofer F, Kamenik AS, Waibl F, Kahler U, Schauperl M, Liedl KR.   +6 more
europepmc   +1 more source

Halide Composition Controls Phase Morphology and Device Specific Performance in Perovskite Photovoltaics and Light Emitting Diodes

Advanced Functional Materials, EarlyView.
We demonstrate that halide composition determines phase morphology, governing distinct operating mechanisms in mixed halide perovskites. Phase segregating 75% Br compositions enhance solar cell performance, whereas intrinsically phase‐separated 95% Br compositions provide stable light emitting diodes.
Tal Binyamin, Stav Rahmany, Anat Shvets, Hadar Shema, Elad Gross, Ido Hadar, Lioz Etgar   +6 more
wiley   +1 more source