Results 131 to 140 of about 1,047,095 (303)

Adaptive Transition-State Refinement with Learned Equilibrium Flows

Journal of Chemical Information and Modeling
Identifying transition states (TSs), the high-energy configurations that molecules pass through during chemical reactions, is essential for understanding and designing chemical processes. However, accurately and efficiently identifying these states remains one of the most challenging problems in computational chemistry. In this work, we introduce a new
Samir Darouich, Vinh Tong, Tanja Bien, Johannes Kästner, Mathias Niepert   +4 more
openaire   +5 more sources

Unified Phase‐Field Framework for Antiferroelectric, Ferroelectric and Dielectric Phases: Application to HZO Thin Films

Advanced Functional Materials, EarlyView.
HfxZr1−xO2${\rm Hf}_x{\rm Zr}_{1-x}{\rm O}_2$ offers CMOS‐compatible nanoscale ferroelectricity yet suffers from a high Ec${\rm E}_c$ demanding large operating voltages. A unified phase‐field framework spanning AFE/FE/DE phases shows how FE grains soften neighboring AFE grains over λ$\lambda$ ≈$\approx$ 22–37 nm.
P. Pankaj, Sandeep Sugathan, Jiyoung Kim, Si Joon Kim, Pil‐Ryung Cha   +4 more
wiley   +1 more source

Advancing SafeWax, A Bio‐Inspired Superhydrophobic Coating, Toward Sustainable and Climate‐Resilient Crop Protection

Advanced Functional Materials, EarlyView.
This study advances SafeWax, a bio‐inspired, fatty‐acids‐based superhydrophobic coating, by identifying an agriculturally compliant solvent and revealing how solvent‐controlled Fatty acid crystallization governs the coating's microscopic structure and performance.
Niv Ben‐Arie, Iryna Polishchuk, Franziska Tauber, Coralie Schneider, Elena Prudnikov, Alessia Calora, Silvia Milita, Simona Fermani, Mireia Alejandra Ibanez Revert, Ilaria Filippetti, Claudio Ratti, Matthias Kellermeier, Markus Rueckel, Boaz Pokroy   +13 more
wiley   +1 more source

Multistage, Self‐Sensing Artificial Muscles With Coordination From Liquid Crystal Elastomer‐Graphene Composite Fibers

Advanced Functional Materials, EarlyView.
Inspired by skeletal muscles’ precision and endurance, CoilLCE integrates a self‐sensing liquid crystal elastomer/graphene artificial muscle with an embedded Joule‐heating copper coil, enabling closed‐loop multistage actuation with programmable intermediate states (strain accuracy of 2%), and antagonistic coordination (32% total strain). These features
Ziyun Zhang, Xuelin Wu, Yinding Chi, Qingya Huang, Yaoye Hong, Antonio Proctor Martinez, Jingxian Wu, Bingzhi He, Cynthia Sung, Shu Yang   +9 more
wiley   +1 more source

Thermoresponsive Liquid Crystalline Polymer Coatings Programmed by Field‐Induced Topological Defects for Tunable Optical and Topographical Responses

Advanced Functional Materials, EarlyView.
Resonant standing waves generate large‐area lattices of liquid‐crystal topological defects that are permanently encoded into polymer coatings by photopolymerization. The preserved director architecture produces thermally reconfigurable surface topographies while maintaining programmable optical functionality, demonstrating a scalable strategy for ...
Jacques A. Peixoto, Mufeeduzaman Chavilkkadan, Alexander Fusi, Marko Beslać, Dirk J. Broer, Etienne Brasselet, Danqing Liu   +6 more
wiley   +1 more source

High‐Efficiency Deep Blue Single‐Gaussian Europium(II) Emitters and Their Emitter‐Host Interactions

Advanced Functional Materials, EarlyView.
Crown‐ether ligands and carborate anions enable vacuum‐processable Eu(II) emitters with efficient single‐Gaussian deep‐blue luminescence. Combined photophysical and computational analyses reveal that excited‐electron confinement and steric shielding of the europium center jointly govern compatibility with OLED host materials, establishing molecular ...
Mahmoud Soleimani, Paulius Imbrasas, Jan‐Michael Mewes, Felix Kaden, Stephanie Anna Buchholtz, Karl Leo, Sebastian Schellhammer, Carsten Rothe, Sebastian Reineke   +8 more
wiley   +1 more source

Enhanced Ferroelectric Phase Formation via Local Structure Modification in the Pre‐Crystalline State of Hafnium Zirconium Oxide Thin Films

Advanced Functional Materials, EarlyView.
Hafnium zirconium oxide thin films are grown using plasma‐enhanced atomic layer deposition with the addition of an atomic layer annealing (ALA) step. ALA leads to a change in the short‐range structure of the deposit and encourages formation of the ferroelectric Pca21 phase. The result is wake‐up‐free performance with films exposed to ALA.
Nicolas K. Lam, Gerald R. Bejger, Waseem A. Wani, Kristina M. Holsgrove, Andrew N. Titus, Niyorjyoti Sharma, Shihao Wang, Keithen Orson, Megan K. Lenox, Liron Shvilberg, Yong Kyu Choi, Ian A. Brummel, Benjamin L. Aronson, Petra Reinke, Quentin Ramasse, Amit Kumar, Brian J. Rodriguez, Christina M. Rost, Jon F. Ihlefeld   +18 more
wiley   +1 more source

Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Advanced Functional Materials, EarlyView.
Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li   +3 more
wiley   +1 more source

Designing Vanadium‐Based Oxide Electrocatalysts for Water Splitting: Experimental and Mechanistic Insights with Machine Learning

Advanced Functional Materials, EarlyView.
This review establishes structure‐property‐mechanism relationships across six modification strategies for V‐based oxide water‐splitting electrocatalysts: lattice engineering, heteroatom doping, interface engineering, carbon‐based hybridization, morphology engineering, and surface reconstruction and pre‐catalyst design, where dissolution is reframed as ...
Youness El Issmaeli, Amina Lahrichi, Hoje Chun, Rafael Gómez‐Bombarelli, Bruno G. Pollet   +4 more
wiley   +1 more source

In Situ Magnetic Ordering and Microfabrication of Liquid Crystal Networks with Discretized Alignment

Advanced Functional Materials, EarlyView.
Miniaturizing liquid crystal network actuators typically demands costly laser writing or digital light processing. A low‐cost photolithography platform couples rotating photomasks with a Halbach magnetic array to discretize in‐plane molecular alignment down to 50 µm, producing programmable, light‐responsive grippers, checkerboards, and origami‐inspired
Matthew Gene Scarfo, Ramón S. Herrera Restrepo, Irving Hafed Tejedor Garcia, Hamed Shahsavan   +3 more
wiley   +1 more source