Results 151 to 160 of about 1,095,836 (281)

BACH, a Bayesian Optimization Protocol for Accurate Coarse‐Grained Parameterization of Organic Liquids

Advanced Functional Materials, EarlyView.
We present a fully automated Bayesian optimization (BO) protocol for the parameterization of nonbonded interactions in coarse‐grain CG force fields (BACH). Using experimental thermophysical data, we apply the protocol to a broad range of liquids, spanning linear, branched, and unsaturated hydrocarbons, esters, triglycerides, and water.
Janak Prabhu, Akhil Pratap Singh, Pablo Campomanes, Stefano Vanni   +3 more
wiley   +1 more source

Enhanced Li‐Ion Battery Performance with Hybrid MXene/GnR Electrodes: Heterojunctions and Engineered Architectures Supported by DFT Mechanistic Studies for Improved Rate Performance, Stability & Capacity

Advanced Functional Materials, EarlyView.
Lithium‐ion batteries (LIBs) remain central to energy storage but suffer from slow ion transport and degradation. Here, we present a binder‐free Ti3C2Tx MXene/GnR hybrid electrode with a porous 3D architecture formed via freeze casting. The structure enhances conductivity, ion transport, and stability, delivering 401 mAh/g, ∼97% efficiency, and 92 ...
Sara Mohseni Taromsari, Meysam Salari, Dipali Nayak, Saeed Habibpour, Ling Wei Hwang, Cristopher Carreiro, Carlos M. Da Silva, Aiping Yu, Chul B. Park, Cristina H. Amon, Hani E. Naguib   +10 more
wiley   +1 more source

Shape‐Controlled Guanine Self‐Assemblies for Stable and Fast‐Ion Solid–Electrolyte Interphases in Sustainable Li Metal Batteries

Advanced Functional Materials, EarlyView.
The shape of guanine self‐assemblies is tuned by introducing alkyl (G8), fluoroalkyl (G8f), and oligoether (G8g) side chains into the G moiety. The scanning tunneling microscopy results and calculations show that the presence and type of the side chain strongly affect the G self‐assembly network.
So‐Huei Kang, So‐Dam Sohn, Kyung Min Lee, Seok‐Kyu Cho, Byongkyu Lee, Ji Eun Lee, Sang‐Young Lee, Sang Kyu Kwak, Hyung‐Joon Shin, Changduk Yang   +9 more
wiley   +1 more source

Algorithmic Design of Disordered Networks With Arbitrary Coordination: Application to Biophotonics

Advanced Functional Materials, EarlyView.
Predictive Design of Disordered Networks: Disordered network‐like morphologies are abundant in nature, from cytoskeletal networks to bone structures and chalcogenide glasses. These structures are naturally hard to characterize. A new algorithmic tool extends the established Wooten–Weaire–Winer (WWW) algorithm to valencies above 4.
Florin Hemmann, Vincent Glauser, Ullrich Steiner, Matthias Saba   +3 more
wiley   +1 more source

A Classification of Intrinsic Ergodicity for Recognisable Random Substitution Systems. [PDF]

Commun Math Phys
Gohlke P, Mitchell A.
europepmc   +1 more source

The Role of Ultra‐Thin Buffer Layers for Achieving Ultra‐Low Dark Currents in Single‐Component Organic Photodetectors

Advanced Functional Materials, EarlyView.
Here, SubNc single‐component organic photodiodes (SC‐OPDs) are investigated, which achieve highly competitive performance metrics, including high EQE, ultra‐low JD, and high specific detectivity (D*). This study emphasizes the critical role of an organic buffer layer in studying the interface energetics and effects to achieve state‐of‐the‐art ...
Anncharlott Kusber, Ying Sun, Jakob Wolansky, Louis Conrad Winkler, Anna‐Lena Hofmann, Fred Kretschmer, Hrisheekesh Thachoth Chandran, Tianyi Zhang, Mike Hambsch, Stefan C. B. Mannsfeld, Karl Leo, Ji‐Seon Kim, Johannes Benduhn   +12 more
wiley   +1 more source

From LLM to FEM: Low-Rank Adaptation for Noise-Robust Structural Damage Detection. [PDF]

Sensors (Basel)
Kim J, Kang H, Chang S.
europepmc   +1 more source

Dual‐Programmable Architected Magnetic Soft Materials: Tuning Mechano–Electric Responses by Inverse Design

Advanced Functional Materials, EarlyView.
ABSTRACT Materials that can deform, sense, and autonomously generate power in response to wireless magnetic fields, through both magnetic‐actuated shape transformation and charge generation, are an emerging focus in advanced functional materials research.
Zhi Zhao, Xiaojia Shelly Zhang
wiley   +1 more source

Near real-time full-wave inverse design of electromagnetic devices. [PDF]

Nat Commun
Sun JH, Elsawaf M, Zheng Y, Lin HC, Hsu CW, Sideris C.   +5 more
europepmc   +1 more source

Giant Intrinsic Chirality Amplification of Aqueous Lead Halide Perovskite Nanocrystals via H‐Bond Driven Self‐Assembly Superstructures

Advanced Functional Materials, EarlyView.
Water‐assisted monoclinic CsPbBr3 transformation strategy is applied for synthesizing aqueous CsPbBr3/CsPb2Br5 nanocrystals with superior water‐repellent and excellent optical property. Low temperature enhanced hydrogen bonding network self‐assembled CsPbBr3/CsPb2Br5 nanocrystals into asymmetric superstructures, which exhibit notable circularly ...
Mei Huang, Pengfei Liu, Zhihong Zhang, Ruijing Fu, Kar Wei Ng, Qingguang Zeng, Bo Wang, Shuangpeng Wang   +7 more
wiley   +1 more source