Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density

DOI10.1107/S2053273314019652zbMath1358.92110OpenAlexW1994822605MaRDI QIDQ2808973

Piero Macchi, Leonardo H. R. dos Santos, Alessandro Genoni

Publication date: 27 May 2016

Published in: Acta Crystallographica Section A Foundations and Advances (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1107/s2053273314019652

zbMATH Keywords

extremely localized molecular orbitalglycylglycinehigh-resolution X-ray diffractionX-ray constrained wavefunction

Mathematics Subject Classification ID

Chemistry (92E99) Statistical mechanics of crystals (82D25)

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