Testing aspherical atom refinements on small-molecule data sets

• Determination and Recovery of Spin‐States for a High‐Spin and a Spin‐Crossover Complex by Means of X‐Ray Wavefunction Refinement

  2026 Chemistry - A European Journal article Materials Science Magnetism in coordination complexes Open access

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• Application of electrostatic and multi-layer embedding in Hirshfeld atom refinements: a cost-effective approach for approximating bulk effects in crystalline environments

  2026 Journal of Applied Crystallography article Chemistry Crystal structures of chemical compounds Open access

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• Grid-free quantum crystallographic refinement using unbiased analytic atomic form factors from density fitting

  2026 Zeitschrift für Kristallographie - Crystalline Materials article Chemistry Crystal structures of chemical compounds Open access

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• Linear-scaling aspherical crystallographic refinement of proteins: a case study for crambin and rubredoxin

  2025 IUCrJ article Materials Science Enzyme Structure and Function Open access

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• Fluxional Halogen Bonds Versus Interlayer Stacking – Theory Meets Experiment

  2025 Chemistry - A European Journal article Chemistry Crystallography and molecular interactions Open access

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• Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement

  2025 Structural Dynamics article Chemistry Crystal structures of chemical compounds Open access

  8

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• SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2

  2025 Structural Dynamics article Chemistry Crystal structures of chemical compounds Open access

  5

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• Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival

  2025 Journal of Applied Crystallography article Chemistry Crystal structures of chemical compounds Open access

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• The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2

  2025 Journal of Applied Crystallography article Chemistry Crystal structures of chemical compounds Open access

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• Experimental Spin State Determination of Iron(II) Complexes by Hirshfeld Atom Refinement

  2024 Chemistry - A European Journal article Chemistry Crystal structures of chemical compounds Open access

  9

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• The Halogen Bond to Ethers - Prototypic Molecules and Experimental Electron Density

  2024 ACS Omega article Chemistry Crystallography and molecular interactions Open access

  3

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• Probing the Isolobal Relation between Cp′′′NiP3 and White Phosphorus by Experimental Charge Density Analysis

  2024 Chemistry - A European Journal article Chemistry Synthesis and characterization of novel inorganic/organometallic compounds Open access

  7

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• Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in Olex2

  2024 Journal of Applied Crystallography article Materials Science X-ray Diffraction in Crystallography Open access

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• Weak yet Decisive: Molecular Halogen Bond and Competing Weak Interactions of Iodobenzene and Quinuclidine

  2021 Journal of the American Chemical Society article Chemistry Crystallography and molecular interactions

  40

  citations
• Displacement parameters from density-functional theory and their validation in the experimental charge density of tartaric acid

  2020 CrystEngComm article Chemistry Crystallography and molecular interactions

  11

  citations
• Magnetization Density Distribution of Sr2IrO4 : Deviation from a Local jeff=1/2 Picture

  2020 Physical Review Letters article Physics and Astronomy Advanced Condensed Matter Physics Open access

  18

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16 results