Results 181 to 190 of about 321,840 (265)

Dopant Distribution in Ga‐Implanted CdO—A Correlative Microscopy and Molecular Dynamics Study

Advanced Functional Materials, EarlyView.
This work demonstrates that ion implantation offset angle could modulate carrier concentration and mobility in cadmium oxide thin films. Combining correlative microscopy workflow and molecular dynamics simulations, this study reveals the control of interfacial cluster density with tailoring implantation angles, and the optimum offset angle that ...
Morvarid Ghorbani, Bhaveshkumar Kamaliya, Maxwell J. Tolchin, Ryan W. Spangler, Youngji Kim, Joshua D. Caldwell, Jon‐Paul Maria, Nabil D. Bassim   +7 more
wiley   +1 more source

Molecular Simulation Investigation into the Construction of Nanopore Structures in Coal and the Occurrence Mechanism of Gas. [PDF]

ACS Omega
Han Q, Gao T, Zhang X.
europepmc   +1 more source

Polymer Substrates for Flexible Sensors: Advances and Contributions to Smart Agriculture

Advanced Functional Materials, EarlyView.
This review comprehensively summarizes recent advances in polymer‐based flexible sensors for smart agriculture, focusing on polymer substrate design, interface engineering, and applications in soil, plant, animal, aquaculture, and post‐harvest monitoring.
Yihui Li, Zhangzheng Xiao, Zheng Yan, Adnan Raza Altaf, Qun Song, Dingding Yao, Afshan Sohail, Yixin Wang, Wenxiu Ma, Shanjun Li, Yaohui Chen, Peiwen Liu, Kai Zhang   +12 more
wiley   +1 more source

Reversible molecular simulation for training classical and machine-learning force fields. [PDF]

Proc Natl Acad Sci U S A
Greener JG.
europepmc   +1 more source

Increasing Inter‐Micellar Connectivity Toughens and Imparts Cooling‐Induced Shape Memory in Micellar Hydrogels

Advanced Functional Materials, EarlyView.
Oligomerizing Pluronic triblock copolymers provides a processing strategy for tuning the mechanical properties and stimuli‐responsive behaviors of micellar hydrogels. Varying oligomer fraction produces hydrogels spanning brittle to highly extensible responses; maintaining micellar architectures enables cooling‐induced reverse thermal shape memory and ...
Gourav Kumbhojkar, Eric Yang, Arman Moussavi, EunBi Oh, Haeji Kim, Wei Chen, Junsoo Kim, Sinan Keten, Ryan L. Truby   +8 more
wiley   +1 more source

Machine Learning Approaches in Soft Matter Molecular Simulation and Materials Characterization: Challenges and Perspectives. [PDF]

Chempluschem
Vergadou N, Constantoudis V.
europepmc   +1 more source

Enzyme‐Loaded Fe3+‐Modified Polydopamine Microparticles: Bioreactor Systems for Operating Biocatalytic Cascades, Enantioselective Transformations and Sensor Applications

Advanced Functional Materials, EarlyView.
Enzyme‐loaded Fe3+‐modified polydopamine microparticles (Fe3+‐PD) act as hybrid biocatalytic frameworks demonstrating NADH peroxidase‐mimic catalytic activities, operation of biocatalytic cascades in confined media, and enantioselective oxidation of D/L‐DOPA. ABSTRACT We report on the synthesis of Fe3+‐modified porous polydopamine microparticles acting
Liubing Kong, Sérgio R. S. Veloso, Yichen Han, Jianghe Zhao, Vitaly Gutkin, Ofir Tirosh, Itamar Willner   +6 more
wiley   +1 more source

Exploring the molecular link between arecoline exposure and prostate cancer-related alterations: integrative evidence from network toxicology, single-cell transcriptomics, molecular simulation, and experimental validation. [PDF]

Front Pharmacol
Zhu X, Liu H, Zeng Z, Zou L, Zhou Y, Zhou T.   +5 more
europepmc   +1 more source

Functionalizing Micro‐to‐Mesoscopic Electrode Architectures for Regulating Electron Transfer Behaviors in Electrocatalysis

Advanced Functional Materials, EarlyView.
A systematic review is conducted to assess the influence of electrode architecture across micro‐ to mesoscopic length scales on electron‐transfer pathways in electrocatalysis. We discuss the structure‐activity relationships in electrocatalytic applications, including resource recovery and environmental remediation, and provide cost‐effective, efficient
Manshu Zhao, Jiaojiao Zhang, Shideng Yuan, Xinmeng Yu, Keming Wan, Xiaoguang Duan, Zhining Wang   +6 more
wiley   +1 more source

Coke Deposition in CHA Zeolite Predicted by CO₂ Adsorption Isotherms and Molecular Simulation. [PDF]

ACS Omega
Gonçalves DV, Nascimento BO, Levy HM, Bastos-Neto M, Lucena SMP.   +4 more
europepmc   +1 more source