Results 141 to 150 of about 129,978 (318)

Orientation‐Dependent Phase Transformation Pathways Enabling Superior Superelastic and Elastocaloric Performance of NiTi Alloys

Advanced Science, EarlyView.
By integrating simulations and experiments, the preferred (001) crystallographic texture promotes reversible martensite formation through variant selection, enhancing both superelastic and elastocaloric performance. This work provides fundamental guidelines for designing high‐efficiency NiTi‐based functional materials. Abstract Developing elastocaloric
Jiaqi Lu, Muhammad Aziz, Hao Li, Chi Zhang, Zhifeng Huang, Fei Chen   +5 more
wiley   +1 more source

Enzyme‐Inspired Hydrogen‐Bonded Organic Frameworks for Synergistic Capture, Detection, and Degradation of Nerve Agent Simulants

Advanced Science, EarlyView.
FDU‐HOF‐5, an enzyme‐inspired hydrogen‐bonded framework, enables targeted capture, real‐time visual alert, and detoxification of nerve agent simulants through biomimetic sites and multivalent interactions. Integrable into protective gear, it pioneers on‐site threat monitoring strategies for persistent neurotoxic hazards, advancing smart, responsive ...
Jiabao Liu, Guanglai Mo, Xiangyu Gao, Yingjia Deng, Yijin Wang, Qingyu Niu, Yujie Lei, Bin Fei, Joanne Yip, Zhaozhen Zhang, Jie Wu, Yunbo Bi, Kaikai Ma, Zhiqiang Li, Peng Li   +14 more
wiley   +1 more source

Computer modeling of the synthesis of styrene–butadiene rubber: Influence of the feed of a chain transfer agent on the characteristics of the product

Тонкие химические технологии
Objectives. To develop mathematical approaches and algorithms for analyzing the influence of various methods for feeding a chain transfer agent to a cascade of reactors, taking into account the choice of feed points on the characteristics of the final ...
T. A. Mikhailova, S. A. Mustafina
doaj   +1 more source

Identifications of good and bad structural fragments of hydrazone/2,5-disubstituted-1,3,4-oxadiazole hybrids with correlation intensity index and consensus modelling using Monte Carlo based QSAR studies, their molecular docking and ADME analysis

, 2022
Parvin Kumar, Rahul Singh, Ashwani Kumar, Alla P. Toropova, Andrey A. Toropov, Meena Devi, Sohan Lal, Jayant Sindhu, Dhananjay Singh   +8 more
openalex   +1 more source

Reconstructing Coherent Functional Landscape From Multi‐Modal Multi‐Slice Spatial Transcriptomics by a Variational Spatial Gaussian Process

Advanced Science, EarlyView.
This study introduces stVGP, a variational spatial Gaussian process framework for multi‐modal, multi‐slice spatial transcriptomics. By integrating histological and genomic data through hybrid alignment and attention‐based fusion, stVGP reconstructs coherent 3D functional landscapes.
Zedong Wang, Bowen Fu, Chuanchao Zhang, Xiaoping Liu   +3 more
wiley   +1 more source

Overcoming PEG Antigenicity: Statistical PEG Isomers Reduce Antibody Binding

Advanced Science, EarlyView.
Conventional poly(ethylene glycol) (PEG) is commonly applied in biomedicine, but is now known to induce antibody formation. Here, it is shown that the development of “randomized PEG” (rPEG) featuring glycidyl methyl ether (GME) comonomers decreased antibody binding.
Mareike Deuker, Dominik Schulz, Kaloian Koynov, Svenja Morsbach, Holger Frey, Katharina Landfester   +5 more
wiley   +1 more source

Charge transfer dynamics in driven molecular ratchets: quantum Monte Carlo results and rate models [PDF]

, 2009
Lothar Mühlbacher, Joachim Ankerhold
openalex   +1 more source

Using Dopants as Agents to Probe Key Electronic Properties of Organic Semiconductors

Advanced Electronic Materials, EarlyView.
Dopants are typically used in organic electronics to enhance conductivity, but here their potential is demonstrated as probes for fundamental material properties. By integrating experimental data and multiscale simulations, it is shown how dopant ionization and conductivity measurements enable accurate extraction of ionization potential and Coulomb ...
Artem Fediai, Franz Symalla, Tobias Neumann, Wolfgang Wenzel   +3 more
wiley   +1 more source

A Novel Monte Carlo Scheme for the Rapid Equilibration of Atomistic Model Polymer Systems of Precisely Defined Molecular Architecture

, 2002
Nikos Ch. Karayiannis, Vlasis G. Mavrantzas, Doros N. Theodorou   +2 more
openalex   +1 more source

Insights on SEI Growth and Properties in Na‐Ion Batteries via Physically Driven Kinetic Monte Carlo Model

Advanced Energy Materials, EarlyView.
The novel kinetic Monte Carlo model presented here incorporates spatially‐ and time‐dependent electrical potential, which enables the precise study of the solid electrolyte interphase formation in Na‐ion batteries. The effects of electrolyte composition and charging conditions on the growth and behavior of the solid electrolyte interphase during the ...
Kie Hankins, Miftahussurur Hamidi Putra, Janika Wagner‐Henke, Axel Groß, Ulrike Krewer   +4 more
wiley   +1 more source