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A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities
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Hirshfeld partitioning from non-extensive entropies
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Fuzzy atoms in molecules from Bregman divergences
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- Journal Article
- A1
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Implications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen
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- Journal Article
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Vibrational fingerprint of the absorption properties of UiO-type MOF materials
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The local response of global descriptors
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Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
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A theoretical study of standard heat of formation of systems involving in the zinc reduction of silicon tetrachloride
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Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids
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- Journal Article
- A1
- open access
Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system