Reversible molecular simulation for training classical and machine-learning force fields. [PDF]
Proc Natl Acad Sci U S AGreener JG.
europepmc +1 more source
Advanced Functional Materials, EarlyView.Solution‐processed OLEDs containing discotic liquid‐crystalline MR‐TADF emitters are reported. Supramolecular self‐assembly induces homeotropic columnar alignment, enforcing preferential horizontal orientation of the emitter transition dipole moment in spin‐coated films, which leads to an enhancement in the device light outcoupling efficiency while ...
Joydip De +6 more
wiley +1 more source
Machine Learning Approaches in Soft Matter Molecular Simulation and Materials Characterization: Challenges and Perspectives. [PDF]
ChempluschemVergadou N, Constantoudis V.
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Accelerated Discovery of High Performance Ni3S4/Ni3Mo HER Catalysts via Bayesian Optimization
Advanced Functional Materials, EarlyView.Integrated workflow accelerates the catalyst discovery of hydrogen evolution reaction via Bayesian optimization. An experiment‐trained surrogate model proposes synthesis conditions, guiding iterative refinement using electrochemical performance metrics.
Namuersaihan Namuersaihan +9 more
wiley +1 more source
Coke Deposition in CHA Zeolite Predicted by CO<sub>2</sub> Adsorption Isotherms and Molecular Simulation. [PDF]
ACS OmegaGonçalves DV +4 more
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Nanothermometry in Living Cells: Physical Limits, Conceptual and Material Challenges
Advanced Functional Materials, EarlyView.Heat and temperature are fundamental to life. When nanothermometers began probing regions as small as a living cell, they triggered controversial claims of large intracellular temperature gradients. We review physical constraints energy‐conservation, entropy production, thermodynamic fluctuations, and molecular dynamics.
Taras Plakhotnik
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The effects of fruit aroma substances on rebaudioside A were studied based on sensory evaluation and molecular simulation. [PDF]
Food Chem XTong T, Shan Y, Zhu J, She Y, Niu Y.
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Advanced Functional Materials, EarlyView.Cephalopod‐inspired photonic microparticles with dynamic structural coloration are fabricated via confined self‐assembly of linear block copolymers into ellipsoids containing stacked lamellae. Embedded superparamagnetic nanoparticles enable rapid magnetic alignment, restoring vivid, angle‐dependent color.
Gianluca Mazzotta +8 more
wiley +1 more source
The role of microplastics as vectors of antibiotic contaminants via a molecular simulation approach. [PDF]
Sci RepAbdollahi S, Raissi H, Farzad F.
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Advanced Functional Materials, EarlyView.This study develops a self‐powered permeable electronic dressing (SPED) that synergistically integrates exudate management, electrical stimulation, and on‐demand drug delivery. The dressing effectively absorbs exudate while demonstrating potent antibacterial activity and accelerated tissue regeneration in diabetic mouse models, thereby promoting ...
Jiaheng Liang +12 more
wiley +1 more source