Results 221 to 230 of about 3,279,729 (412)

Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications

open access: yesAdvanced Materials, EarlyView.
This review highlights the significance of molecular simulations in expanding the understanding of metal–organic frameworks (MOFs) and improving their gas adsorption applications. The historical development and implementation of molecular simulations in the MOF field are given, high‐throughput computational screening studies used to unlock the ...
Hilal Daglar   +3 more
wiley   +1 more source

Computational Modeling of Reticular Materials: The Past, the Present, and the Future

open access: yesAdvanced Materials, EarlyView.
Reticular materials are advanced materials with applications in emerging technologies. A thorough understanding of material properties at operating conditions is critical to accelerate the deployment at an industrial scale. Herein, the status of computational modeling of reticular materials is reviewed, supplemented with topical examples highlighting ...
Wim Temmerman   +3 more
wiley   +1 more source

Vehicle-to-Grid: Impacts on the electricity market and consumer cost of electric vehicles

open access: yes, 2019
Higher battery storage capacity in electric vehicles (EV) can potentially serve two purposes: First, the larger the capacity, the less need for inconvenient recharging during long trips. Second, the larger the capacity, the larger the potential gains from vehicle-to-grid (V2G) electricity supply during peak prices or during periods of imbalance.
Greaker, Mads   +2 more
openaire   +2 more sources

Rational Design of Metal–Organic Frameworks for Pancreatic Cancer Therapy: from Machine Learning Screening to In Vivo Efficacy

open access: yesAdvanced Materials, EarlyView.
This work explores the MOF landscape to select a single, optimal candidate for successfully delivering cancer drugs (gemcitabine, paclitaxel, SN‐38) into tough pancreatic tumors. Machine learning and simulations guide this search, demonstrating colloidal stability, excellent biocompatibility, cellular uptake, and sustained release.
Francesca Melle   +9 more
wiley   +1 more source

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