The dream of any solid-state theorist is to be able to predict new materials with tailored properties from scratch, i.e., without any input from experiment. Over the past decades, we have steadily approached this goal. Recent developments in the field of high-throughput calculations focused on finding the best material for specific applications. However, a key input for these techniques still had to be obtained experimentally, namely, the crystal structure of the materials. Here, we give a step further and show that one can indeed optimize material properties using as a single starting point the knowledge of the periodic table and the fundamental laws of quantum mechanics. This is done by combining state-of-the-art methods of global structure prediction that allow us to obtain the ground-state crystal structure of arbitrary materials, with an evolutionary algorithm that optimizes the chemical composition for the desired property. As a first showcase demonstration of our method, we perform an unbiased search for superhard materials and for transparent conductors. We stress that our method is completely general and can be used to optimize any property (or combination of properties) that can be calculated in a computer.
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http://dx.doi.org/10.1021/acs.jctc.5b00212 | DOI Listing |
J Nat Prod
January 2025
Shaanxi Key Laboratory of Natural Products & Chemical Biology, College of Chemistry and Pharmacy, Northwest A&F University, Yangling, Shaanxi 712100, People's Republic of China.
A chemical investigation of the soil-derived fungus sp. XZ8 led to the isolation of five new indole alkaloids, trichindoles A-E (-), with diverse architectures, along with seven known analogues (-). Their structures were elucidated by extensive spectroscopic data analysis, and their absolute configurations were determined by single-crystal X-ray diffraction and modified Mosher's method.
View Article and Find Full Text PDFInorg Chem
January 2025
Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic University, 7098 Liuxian Blvd, Nanshan District, Shenzhen 518055, P. R. China.
Metal-organic frameworks have received extensive development in the past three decades, which are generally constructed via the reaction between inorganic building units and commercially available or presynthesized organic linkers. However, the presynthesis of organic linkers is usually time-consuming and unsustainable due to multiple-step separation and purification. Therefore, methodology development of a new strategy is fundamentally important for the construction and further exploration of the applications of MOFs.
View Article and Find Full Text PDFAdv Mater
January 2025
School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, Jiangsu, 225009, P. R. China.
Biomimetic calcification is a micro-crystallization process that mimics the natural biomineralization process, where biomacromolecules regulate the formation of inorganic minerals. In this study, it is presented that a protein-assisted biomimetic calcification method for the in situ synthesis of nitrogen-doped metal-organic framework (MOF) materials. A series of unique core-shell structures are created by utilizing proteins as templates and guiding agents in the nucleation step, creating ideal conditions for shell growth.
View Article and Find Full Text PDFAdv Mater
January 2025
College of Chemistry and Chemical Engineering/Film Energy Chemistry for Jiangxi Provincial Key Laboratory (FEC), Nanchang University, 999 Xuefu Avenue, Nanchang, 330031, China.
The coffee-ring effect, caused by uneven deposition of colloidal particles in perovskite precursor solutions, leads to poor uniformity in perovskite films prepared through large-area printing. In this work, the surface of SnO is roughened to construct a Wenzel model, successfully achieving a super-hydrophilic interface. This modification significantly accelerates the spreading of the perovskite precursor solution, reducing the response delay time of perovskite colloidal particles during the printing process.
View Article and Find Full Text PDFSmall
January 2025
Institute for Ecological Research and Pollution Control of Plateau Lakes, School of Ecology and Environmental Science, Yunnan University, Kunming, Yunnan, 650504, China.
The design and fabrication of nanocatalysts with high accessibility and sintering resistance remain significant challenges in heterogeneous electrocatalysis. Herein, a novel catalyst is introduced that combines electronic pumping with alloy crystal facet engineering. At the nanoscale, the electronic pump leverages the chemical potential difference to drive electron migration from one region to another, separating and transferring electron-hole pairs.
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