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UV-curable biobased polyacrylates based on a multifunctional monomer derived from furfural
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Predicting partial atomic charges in siliceous zeolites
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Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods
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- Journal Article
- A1
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Can the electronegativity equalization method predict spectroscopic properties?
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- Journal Article
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A problematic issue for atoms in molecules: impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
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Tailoring metal-organic frameworks for adsorption applications
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- Conference Paper
- C3
- open access
Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications
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- Journal Article
- A1
- open access
Extending Hirshfeld-I to bulk and periodic materials
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- Journal Article
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- open access
Reply to 'comment on ''extending Hirshfeld-I to bulk and periodic materials'''
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Extending Hirshfeld I: cover image Journal of Computational Chemistry, volume 34, issue 5
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- Conference Paper
- C3
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Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications
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- Conference Paper
- C3
- open access
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications
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Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties
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- Conference Paper
- C3
- open access
Chemistry in solids: extending the Hirshfeld-I method
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- PhD Thesis
- open access
Investigation of tunable buffer layers for coated superconductors : from solid state physics to quantum chemistry
(2012)