Publisher Correction: Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors
نویسندگان
چکیده
منابع مشابه
Theory-Guided Design of Organic Electro-Optic Materials and Devices
Integrated (multi-scale) quantum and statistical mechanical theoretical methods have guided the nano-engineering of controlled intermolecular electrostatic interactions for the dramatic improvement of acentric order and thus electro-optic activity of melt-processable organic polymer and dendrimer electro-optic materials. New measurement techniques have permitted quantitative determination of th...
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The acid-base properties of zeolites with group 5 transition metal framework sites are investigated, and a first step into the understanding of their acid/base and redox properties is undertaken using DFT reactivity descriptors. It is evidenced, using sodalite as model system, that zeolites with vanadium framework sites are more nucleophilic than zeolites with niobium and tantalum framework sit...
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The size-dependence of different local reactivity descriptors of dimer A2 and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleophilicity, local softness and local philicity. The results are explained using the example of the di...
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Materials scientists are increasingly adopting the use of machine learning tools to discover hidden trends in data and make predictions. Applying concepts from data science without foreknowledge of their limitations and the unique qualities of materials data, however, could lead to errant conclusions. The differences that exist between various kinds of experimental and calculated data require c...
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ژورنال
عنوان ژورنال: Nature Reviews Materials
سال: 2020
ISSN: 2058-8437
DOI: 10.1038/s41578-020-0192-2