Towards a Synergy-Driven Design Paradigm for Metal-Organic Framework/Polymer Nanocomposites via Predictive Multiscale Simulations.
Sign Up to like & getrecommendations! Published in 2025 at "Advanced materials"
DOI: 10.1002/adma.202514819
Abstract: Experimental reports indicate that embedding metal-organic frameworks (MOFs) in polymer matrices both facilitates practical engineering applications and may yield properties surpassing the rule-of-mixtures expectations owing to interfacial synergy. Herein, computational methods are used to predict… read more here.
Keywords: driven design; synergy driven; design; design paradigm ... See more keywords
Computational and AI‐Driven Design of Hydrogels for Bioelectronic Applications
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Electronic Materials"
DOI: 10.1002/aelm.202400763
Abstract: As hydrogel research progresses, hydrogels are becoming essential tools in bioelectronics and biotechnology. This review explores the diverse range of natural and synthetic gel materials tailored for specific bioelectronic applications, with a focus on their… read more here.
Keywords: hydrogels bioelectronic; driven design; bioelectronic applications; computational driven ... See more keywords
Purpose-Driven Design and Manufacturing of Hydrogel Sorbents for Efficient Atmospheric Water Harvesting.
Sign Up to like & getrecommendations! Published in 2025 at "Small"
DOI: 10.1002/smll.202507990
Abstract: Hydrogel-based sorption atmospheric water harvesting (H-SAWH) offers a promising solution to water scarcity, particularly in arid regions. Hydrogels, with their three-dimensional (3D) polymer networks, exhibit excellent hygroscopicity, tunable structure, and chemical adaptability, making them strong… read more here.
Keywords: driven design; purpose driven; water; atmospheric water ... See more keywords
Pantographic metamaterials: an example of mathematically driven design and of its technological challenges
Sign Up to like & getrecommendations! Published in 2018 at "Continuum Mechanics and Thermodynamics"
DOI: 10.1007/s00161-018-0689-8
Abstract: In this paper, we account for the research efforts that have been started, for some among us, already since 2003, and aimed to the design of a class of exotic architectured, optimized (meta) materials. At… read more here.
Keywords: metamaterials example; pantographic metamaterials; example mathematically; driven design ... See more keywords
Selectivity-Driven Design of the Ag–Cu Alloys for the Ethylene Epoxidation
Sign Up to like & getrecommendations! Published in 2019 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.9b01542
Abstract: Recent experiential and theoretical studies have shown that the Ag–Cu bimetallic catalysts possess a high selectivity toward ethylene oxide (EO) in ethylene epoxidation. However, the dependence of selectivity toward EO on Ag–Cu composition remains unclear.… read more here.
Keywords: design alloys; driven design; selectivity driven; ethylene epoxidation ... See more keywords
Informatics-Driven Design of Superhard B–C–O Compounds
Sign Up to like & getrecommendations! Published in 2024 at "ACS Applied Materials & Interfaces"
DOI: 10.1021/acsami.3c18105
Abstract: Materials containing B, C, and O, due to the advantages of forming strong covalent bonds, may lead to materials that are superhard, i.e., those with a Vicker’s hardness larger than 40 GPa. However, the exploration… read more here.
Keywords: informatics driven; driven design; superhard compounds; design superhard ... See more keywords
Virtual Parts Repository 2: Model-Driven Design of Genetic Regulatory Circuits.
Sign Up to like & getrecommendations! Published in 2021 at "ACS synthetic biology"
DOI: 10.1021/acssynbio.1c00157
Abstract: Engineering genetic regulatory circuits is key to the creation of biological applications that are responsive to environmental changes. Computational models can assist in understanding especially large and complex circuits for which manual analysis is infeasible,… read more here.
Keywords: genetic regulatory; regulatory circuits; model driven; model ... See more keywords
On geometry parameterization for simulation-driven design closure of antenna structures
Sign Up to like & getrecommendations! Published in 2021 at "Scientific Reports"
DOI: 10.1038/s41598-021-03728-4
Abstract: Full-wave electromagnetic (EM) simulation tools have become ubiquitous in antenna design, especially final tuning of geometry parameters. From the reliability standpoint, the recommended realization of EM-driven design is through rigorous numerical optimization. It is a… read more here.
Keywords: simulation; driven design; geometry; parameterization ... See more keywords
Computationally driven design of an artificial metalloenzyme using supramolecular anchoring strategies of iridium complexes to alcohol dehydrogenase.
Sign Up to like & getrecommendations! Published in 2022 at "Faraday discussions"
DOI: 10.1039/d1fd00070e
Abstract: Artificial metalloenzymes (ArMs) confer non-biological reactivities to biomolecules, whilst taking advantage of the biomolecular architecture in terms of their selectivity and renewable origin. In particular, the design of ArMs by the supramolecular anchoring of metal… read more here.
Keywords: supramolecular anchoring; iridium; iridium complexes; computationally driven ... See more keywords
AI-driven design of multiprincipal element alloys for optimal water splitting.
Sign Up to like & getrecommendations! Published in 2025 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2504226122
Abstract: Significance The development of electrocatalysts with low water-splitting overpotentials is essential for sustainable hydrogen economy. Multiprincipal element alloys with multiple active sites show great promise for electrocatalyst design. However, the vast composition space of such… read more here.
Keywords: multiprincipal element; driven design; water; element alloys ... See more keywords
Coordination-driven design principles for boron fullerenes and borophenes: a predictive framework linking theory and experiment
Sign Up to like & getrecommendations! Published in 2025 at "2D Materials"
DOI: 10.1088/2053-1583/ae1514
Abstract: A comprehensive first-principles analysis of boron fullerenes and two-dimensional boron sheets is presented, unified by a coordination-based classification with direct experimental relevance. Analysis of over a dozen boron nanostructures, including the experimentally realized B40 and… read more here.
Keywords: driven design; coordination driven; framework; boron ... See more keywords