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Papers matching “crystal structure refinement” 55

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Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement
2025 Structural Dynamics article Materials Science Crystallization and Solubility Studies Open access

Daniel Brüx, Florian Meurer, Florian Kleemiss

7

citations
Metathesis and Redetermination of the Crystal Structure of Cadmium Carbodiimide, CdNCN
2021 Zeitschrift für anorganische und allgemeine Chemie article Chemistry Inorganic Chemistry and Materials Open access

Xianji Qiao, Damian Mroz, Alex J. Corkett, Timo Bißwanger, Richard Dronskowski

10

citations
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

Florian Kleemiss, Norbert Peyerimhoff, Michael Bodensteiner

8

citations
Low-temperature crystal structure of the unconventional spin-triplet superconductor UTe2from single-crystal neutron diffraction
2020 Acta Crystallographica Section B Structural Science Crystal Engineering and Materials article Physics and Astronomy Rare-earth and actinide compounds Open access

Vladimir M. Hutanu, Hao Deng, Sheng Ran, Wesley Fuhrman, Henrik Thoma, Nicholas P. Butch

37

citations
Solvent-Induced Cobalt(II) Cyanoguanidine Bromides: Syntheses, Crystal Structure, Optical and Magnetic Properties
2022 Crystals article Chemistry Metal-Organic Frameworks: Synthesis and Applications Open access

Jing Zhang, Alex J. Corkett, Jan van Leusen, Ulli Englert, Richard Dronskowski

3

citations
SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2
2025 Structural Dynamics article Materials Science X-ray Diffraction in Crystallography Open access

Florian Meurer, Florian Kleemiss, Birgit Hischa, Daniel Brüx, Ann-Cathrin Koch, Michael Bodensteiner

5

citations
Grid-free quantum crystallographic refinement using unbiased analytic atomic form factors from density fitting
2026 ChemRxiv preprint Materials Science Enzyme Structure and Function

Lukas M. Seifert, Daniel Brüx, Teodora M. Piel, Florian Kleemiss

0

citations
Enhancements and Updates to AIXtal: A User-Friendly Platform for X-ray and Neutron Diffraction Data Refinement
2026 Zenodo (CERN European Organization for Nuclear Research) article Materials Science Machine Learning in Materials Science Open access

Noah Nachtigall, Andreas Houben, Richard Dronskowski

0

citations
Enhancements and Updates to AIXtal: A User-Friendly Platform for X-ray and Neutron Diffraction Data Refinement
2026 Zenodo (CERN European Organization for Nuclear Research) article Materials Science Machine Learning in Materials Science Open access

Noah Nachtigall, Andreas Houben, Richard Dronskowski

0

citations
Refinement results for analytic non-spherical scattering factor calculation by direct partitioning of tailor-made wavefunctions using density fitting
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Florian Kleemiss, Lukas Manuel Seifert

0

citations
Refinement results for analytic non-spherical scattering factor calculation by direct partitioning of tailor-made wavefunctions using density fitting
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Florian Kleemiss, Lukas Manuel Seifert

0

citations
Multidimensional Rietveld refinement of high-pressure neutron diffraction data of PbNCN
2024 Journal of Applied Crystallography article Chemistry Inorganic Chemistry and Materials Open access

Yannick Meinerzhagen, Katharina Eickmeier, Peter C. Müller, Jan Hempelmann, Andreas Houben, Richard Dronskowski

5

citations
Electronic Supplementary Information for "Determination and recovery of spin-states for spin-crossover complexes by means of X-ray wavefunction refinement"
2026 Zenodo (CERN European Organization for Nuclear Research) other Open access

Johannes Bartusel, Daniel Brüx, Florian Kleemiss

0

citations
Electronic Supplementary Information for "Determination and recovery of spin-states for spin-crossover complexes by means of X-ray wavefunction refinement"
2026 Zenodo (CERN European Organization for Nuclear Research) other Open access

Johannes Bartusel, Daniel Brüx, Florian Kleemiss

0

citations
Recalculated scattering factors for the refinement in olex2 with NoSpherA2
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Florian Kleemiss, Daniel Brüx

0

citations
Recalculated scattering factors for the refinement in olex2 with NoSpherA2
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Florian Kleemiss, Daniel Brüx

0

citations
Borosulfates Hosting Se 4 2+ Ions—Crystal Structures, Chemical Bonding, Optical Spectroscopy, and Magnetism
2026 Angewandte Chemie International Edition article Materials Science Crystal Structures and Properties Open access

Erich Turgunbajew, Marios Symeonidis, Jörn Bruns, Sara N. Özbay, Jan Langwald, Mathias Siegfried Wickleder, +6 more

0

citations
Borosulfates Hosting Se 4 2+ Ions—Crystal Structures, Chemical Bonding, Optical Spectroscopy, and Magnetism
2026 Angewandte Chemie article Materials Science Crystal Structures and Properties Open access

Erich Turgunbajew, Marios Symeonidis, Jörn Bruns, Sara N. Özbay, Jan Langwald, Mathias Siegfried Wickleder, +6 more

0

citations
Synthesis and characterization of cryptomelane (α-MnO 2 ) nanoparticles: Influence of phthalic acid adsorption and oxidation on the mineral structure
2020 Inorganic and Nano-Metal Chemistry article Materials Science Catalytic Processes in Materials Science

A. Naidja, Ahcene Karaali, Kamel Mirouh, Helge Stanjek

3

citations
Incommensurate magnetic structure of CrAs at low temperatures and high pressures
2023 Acta Crystallographica Section B Structural Science Crystal Engineering and Materials article Materials Science Iron-based superconductors research Open access

A. Eich, Andrzej Grzechnik, Yixi Su, Bachir Ouladdiaf, Denis V. Sheptyakov, Thomas Wolf, +2 more

3

citations
Grid-free quantum crystallographic refinement using unbiased analytic atomic form factors from density fitting
2026 Zeitschrift für Kristallographie - Crystalline Materials article Materials Science Enzyme Structure and Function Open access

Lukas M. Seifert, Daniel Brüx, Teodora M. Piel, Florian Kleemiss

0

citations
Halogen bonds involving pentafluoroiodbenzene: Answers from experimental electron density
2020 conference-abstract Chemistry Inorganic Fluorides and Related Compounds Open access

Franziska Busse, Ruimin Wang, Ulli Englert, Felix Otte, Carsten Strohmann

0

citations
Thermal and combined high-temperature and high-pressure behavior of a natural intermediate scapolite
2023 American Mineralogist article Earth and Planetary Sciences High-pressure geophysics and materials Open access

Paolo Lotti, Giacomo Diego Gatta, Lara Gigli, Hannes Krüger, Volker Kahlenberg, Martin Meven, +4 more

2

citations
Machine guess of scattering factors – SALTED-NoSpherA2
2024 Acta Crystallographica Section A Foundations and Advances article Environmental Science Soil Moisture and Remote Sensing Open access

Florian Kleemiss, L. Seiffert, D. Brüx

0

citations
Systematic Benchmark of Levels of Theory in NoSpherA2-HAR
2025 Structural Dynamics conference-abstract Medicine Medical Imaging Techniques and Applications Open access

Florian Kleemiss, Daniel Bruex

0

citations