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• W2105156636 abstract "A V V good idea: The V occupancy (shown as a scale of green in the picture) and V–V pair probability in a Mo-V-Te-Nb mixed oxide were determined by weighted average over all possible (up to 8000) configurations on the basis of estimated DFT energies, which agreed well with those obtained by full optimization (R2>0.94, maximum error below 0.05 eV). This rapid approach provided insight into the origin of the catalytic activity of these solids. Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article." @default.
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• W2105156636 date "2012-11-21" @default.
• W2105156636 modified "2023-10-18" @default.
• W2105156636 title "Vanadium Distribution in Four-Component Mo-V-Te-Nb Mixed-Oxide Catalysts from First Principles: How to Explore the Numerous Configurations?" @default.
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• W2105156636 doi "https://doi.org/10.1002/anie.201207638" @default.
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