Results 161 to 170 of about 979,411 (289)

Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions. [PDF]

Chem Rev
Rahbari A, Chakrapani TH, Shuang F, Krokidas P, Habibi P, Lagerweij VJ, Ramdin M, Vlugt TJH, Hajibeygi H, Dey P, Tsimpanogiannis IN, Moultos OA.   +11 more
europepmc   +1 more source

Covalent Organic Frameworks for Photocatalytic CO2 Reduction: Metal Integration Principles, Strategies and Functions

Advanced Functional Materials, EarlyView.
Covalent organic frameworks (COFs) with metals have been recognized as versatile platforms for photocatalytic CO2 reduction (CO2PRR). Herein, an overview of metal integration strategies for COFs is systematically summarized. Regulatory mechanisms and structure–activity relationships between metal integration and COF‐based CO2PRR are emphasized.
Jie He, Minxian Zhang, Jinqiang Zhang, Hongqi Sun, Shaobin Wang, Xiaoguang Duan   +5 more
wiley   +1 more source

Network pharmacology and molecular simulation reveal the entourage effect mechanisms of psilocybin-producing mushrooms on the brain. [PDF]

Sci Rep
Murray Z, Lewies A, Wentzel JF, Schutte-Smith M, Erasmus E, Noreljaleel A, Visser H, Wilhelm A, Issahaku AR.   +8 more
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

Molecular simulation-based 3D structural construction of olfactory receptor with agonist binding. [PDF]

J Comput Aided Mol Des
Hirao T, Ihara Y, Ijichi C, Kudo G, Yoshino R, Hirokawa T.   +5 more
europepmc   +1 more source

Ultrastable Photoactive Halide Perovskite Nanocrystal‐Sensitized SnO2 Nanorods for Room‐Temperature NO2 Detection

Advanced Functional Materials, EarlyView.
ABSTRACT Metal oxide (MOx)‐based NO2 gas sensors typically require high temperatures or ultraviolet light, limiting their practical use. To enable visible‐light activation at room temperature, efficient and stable photosensitizers should be integrated with nanostructured MOx hosts.
Yeonji Yuk, Dokyum Kim, Jun‐Cheol Park, Yoonsung Jung, Inhyeok Oh, Donghyeon Lee, Yejoon Kim, Ji‐Eun Yeo, Young Min Song, Chang‐Lyoul Lee, Sanghan Lee   +10 more
wiley   +1 more source

Morphological Changes in PEDOT:PSS under Electrolytes, Dopamine, and PEG-400 Exposure: A Molecular Simulation Perspective. [PDF]

Macromolecules
G Guruge A, Makki H, Troisi A.
europepmc   +1 more source

Quasi‐Static to Supersonic Energy Absorption of Nanoarchitected Tubulanes and Schwarzites

Advanced Functional Materials, EarlyView.
Nanoarchitected energy‐absorptive Tubulanes exhibit record energy absorption under quasi‐static conditions and exceptional inelastic energy dissipation under 750 m s−1 ballistics impact, with high performance spanning strain rates of 12 orders of magnitude.
Peter Serles, Alianna Maguire, Thomas Butruille, Jet Lem, Shuo Yang, Pedro Guerra Demingos, Sahar Choukir, Michel Haché, Boran Kumral, Katherine Jia, Charles Jia, Yu Zou, Chandra Veer Singh, Carlos M. Portela, Jun Lou, Pulickel M. Ajayan, Tobin Filleter   +16 more
wiley   +1 more source

Special Issue "Molecular Simulation and Modeling". [PDF]

Int J Mol Sci
Borówko M.
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