Results 191 to 200 of about 229,327 (286)

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Advanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source

Research on deep learning architecture optimization method for intelligent scheduling of structural space. [PDF]

Sci Rep
Ying W, Hui L.
europepmc   +1 more source

Hybrid Microdiscs for Magnetically Induced Non‐Cytotoxic Thermal Actuation and Programmable Biomolecule Delivery

Advanced Functional Materials, EarlyView.
Hybrid magnetic microdiscs with customizable size and composition are engineered through refined photolithography and LbL assembly. Embedded Fe3O4 nanoparticles enable localized, non‐cytotoxic heating, while protein cargos can be incorporated in tunable quantities.
Daniela Iglesias‐Rojas, Danny Villanueva, Jon Mentxaka‐Salgado, Nerea Lete, Ane Olazagoitia‐Garmendia, Eduardo Fernández, Iñaki Orue, Alfredo García‐Arribas, Maria Luisa Fdez‐Gubieda, Ainara Castellanos‐Rubio, Robert Morel, Bernard Dieny, Maite Insausti, Idoia Castellanos‐Rubio   +13 more
wiley   +1 more source

Dynamic Balance: A Thermodynamic Principle for the Emergence of the Golden Ratio in Open Non-Equilibrium Steady States. [PDF]

Entropy (Basel)
Ruiz A.
europepmc   +1 more source

From Food to Power: Hydrogel Thermoelectrics for Ingestible Electronics

Advanced Functional Materials, EarlyView.
We introduce a fully edible thermoelectric–electrochromic platform that harvests heat from food and converts it into a visible color change. N‐type and p‐type hydrogel thermoelectric generators connected in series power anthocyanin‐based electrochromic displays, demonstrating the feasibility of safe, biodegradable, ingestible systems for on‐food ...
Antonia Georgopoulou, Bokeon Kwak, Dario Floreano, Esther Amstad   +3 more
wiley   +1 more source

Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework. [PDF]

J Chem Theory Comput
Suman D, Nigam J, Saade S, Pegolo P, Türk H, Zhang X, Chan GK, Ceriotti M.   +7 more
europepmc   +1 more source

Bio‐Inspired Molecular Events in Poly(Ionic Liquids)

Advanced Functional Materials, EarlyView.
Originating from dipolar and polar inter‐ and intra‐chain interactions of the building blocks, the topologies and morphologies of poly(ionic liquids) (PIL) govern their nano‐ and micro‐processibility. Modulating the interactions of cation‐anion pairs with aliphatic dipolar components enables the tunability of properties, facilitated by “bottom‐up ...
Jiahui Liu, Marek W. Urban
wiley   +1 more source

Click-Enabled Grafting for Adaptive Chiral Recognition in Porous Crystals. [PDF]

J Am Chem Soc
Gómez-Tenés G, Misturini A, Almora-Barrios N, Tatay S, M Padial N, Martí-Gastaldo C.   +5 more
europepmc   +1 more source

Organometallic Precursor‐Induced Gradient Architecture on Multilayer Nanoporous Graphene Membranes for Precise Organic Solvent Nanofiltration

Advanced Functional Materials, EarlyView.
Alumina growth narrows surface pores and seals non‐selective defects, enhancing selectivity while preserving the nanoporous graphene architecture. Additionally, the deposition enables gradient‐controlled structural modification, with intergrown alumina acting as a physical cross‐linker that stabilizes the laminar structure.
Junhyeok Kang, Hwayong Lee, Suseong Hyun, Jiwon Kim, Ju Yeon Kim, Jeongyeob Oh, Yunseong Ji, Byungchan Han, Dae Woo Kim   +8 more
wiley   +1 more source

Charge-Driven Self-Assembly of Cholesterol Surfactants into Biofunctional Nanodiscs with Antiviral Activity. [PDF]

Angew Chem Int Ed Engl
Long Y, Mousavifard SM, He X, Netz RR, Makki H, Dimde M, Nie C, Singh AK, Haag R.   +8 more
europepmc   +1 more source