SUPP. INFORMATION FOR Critical assessment of the X-ray restrained wave function approach: advantages, drawbacks and perspectives for Density Functional Theory and periodic ab initio calculations

https://doi.org/10.60893/figshare.jcp.25959262

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posted on 2024-06-20, 04:05 authored by Alessandro Genoni, Angel Martin Pendas

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DOI - Is supplement to Critical assessment of the X-ray restrained wave function approach: advantages, drawbacks and perspectives for Density Functional Theory and periodic <em>ab initio</em> calculations

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Chemical sciences

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Quantum Theory of Atoms in Molecules (QTAIM)Interacting Quantum Atom (IQA) approach DFT Delocalization Error X-ray restrained wave fucntion (XRW) method

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