Results 181 to 190 of about 291,774 (264)

Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields. [PDF]

J Am Chem Soc
Kabylda A, Frank JT, Suárez-Dou S, Khabibrakhmanov A, Medrano Sandonas L, Unke OT, Chmiela S, Müller KR, Tkatchenko A.   +8 more
europepmc   +1 more source

Catalytically Enhanced Near Room‐Temperature Hydrogen Sensing Using Pd‐ZnO Colloidal Crystals

Advanced Functional Materials, EarlyView.
Pd‐decorated ZnO colloidal crystal monolayers demonstrate excellent performance across a wide hydrogen concentration range at 33°C, with high selectivity and reproducible device fabrication. The sensors show strong responses even at low‐ppm H2 concentrations and an ultra‐low detection limit of 82 ppb, indicating their suitability for diverse hydrogen ...
Hamidah Alluhaybi, Samuel J. Ippolito, Chung Kim Nguyen, Durairaj Mahendiran, Michelle J. S. Spencer, Edwin L. H. Mayes, Billy James Murdoch, Jason Choi, Shamali De Silva, James Tardio, Adrian Trinchi, Ahmad E. Kandjani, Mohammad Al Kobaisi, Ylias Sabri   +13 more
wiley   +1 more source

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

ReDD-COFFEE under the Lens: Revealing Adsorption and Separation Performances of Hypothetical COFs Using Molecular Simulations and Machine Learning. [PDF]

Ind Eng Chem Res
Ozyurt H, Aksu GO, Gulbalkan HC, Keskin S.   +3 more
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

Molecular Simulations of Polymer-based Drug Nanocarriers: From Physical and Structural Properties to Controlled Release. [PDF]

Adv Healthc Mater
Gao P, Jiang X, Li J, Nicolas J, Ha-Duong T.   +4 more
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

Insights into electric- and thermal-induced decomposition and gas evolution of silicone rubber through experiments and molecular simulations. [PDF]

RSC Adv
Gong J, Zhao Q, Huang J, Ye Z, Wang Z, Chen Y, Gong W.   +6 more
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

EncoderMap III: A Dimensionality Reduction Package for Feature Exploration in Molecular Simulations. [PDF]

J Chem Inf Model
Sawade K, Lemke T, Peter C.
europepmc   +1 more source