Acta Crystallographica. Section B, Structural Science, Crystal Engineering and Materials

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  • 2023 | Journal Article
    ​ ​In data we trust: X-ray diffraction experiments for charge density investigations​
    Herbst-Irmer, R.​ (2023) 
    Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 79(5) pp. 344​-345​.​ DOI: https://doi.org/10.1107/S205252062300776X 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Crystallography meets orbital-free DFT – two-pronged approach towards chemical bonding characteristics in chemical bonding analysis​
    Krawczuk, A.​ (2021) 
    Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 77(6) pp. 932​-933​.​ DOI: https://doi.org/10.1107/S2052520621012440 
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper
    ​ ​Crystal structure, vibrational frequencies and polarizability distribution in hydrogen-bonded salts of pyromellitic acid​
    Dos Santos, L. H. R.; Krawczuk, A. ; Franco, C. H. J. & Diniz, R.​ (2020) 
    Acta Crystallographica. Section B, Structural science, crystal engineering and materials, 76(2) pp. 144​-156​.​ DOI: https://doi.org/10.1107/S2052520620001067 
    ​Details  DOI  PMID  PMC 
  • 2019 | Journal Article
    ​ ​Comparison of different strategies for modelling hydrogen atoms in charge density analyses​
    Köhler, C.; Lübben, J.; Krause, L.; Hoffmann, C.; Herbst-Irmer, R.   & Stalke, D. ​ (2019) 
    Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 75(3) pp. 434​-441​.​ DOI: https://doi.org/10.1107/S2052520619004517 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder​
    Dittrich, B. ; Fabbiani, F. P. A. ; Henn, J.; Schmidt, M. U.; Macchi, P.; Meindl, K. & Spackman, M. A.​ (2018) 
    Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 74(5) pp. 416​-426​.​ DOI: https://doi.org/10.1107/S2052520618010120 
    ​Details  DOI 
  • 2017 | Journal Article | Research Paper
    ​ ​Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling​
    Casati, N.; Genoni, A.; Meyer, B.; Krawczuk, A.   & Macchi, P.​ (2017) 
    Acta Crystallographica. Section B, Structural science, crystal engineering and materials, 73(4) pp. 584​-597​.​ DOI: https://doi.org/10.1107/S2052520617008356 
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  • 2017 | Journal Article
    ​ ​Experimental charge-density studies: data reduction and model quality: the more the better?​
    Herbst-Irmer, R.   & Stalke, D. ​ (2017) 
    Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 73(4) pp. 531​-543​.​ DOI: https://doi.org/10.1107/S2052520617007016 
    ​Details  DOI 
  • 2017 | Journal Article | 
    ​ ​Using invariom modelling to distinguish correct and incorrect central atoms in 'duplicate structures' with neighbouring 3 d elements​
    Wandtke, C. M.; Weil, M.; Simpson, J. & Dittrich, B. ​ (2017) 
    Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 73(5) pp. 794​-804​.​ DOI: https://doi.org/10.1107/S2052520617010745 
    ​Details  DOI  PMID  PMC 
  • 2015 | Journal Article
    ​ ​Charge density investigations on [2,2]-paracyclophane - in data we trust​
    Wolf, H.; Jorgensen, M. R. V.; Chen, Y.-S.; Herbst-Irmer, R. & Stalke, D.​ (2015) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 71 pp. 10​-19​.​ DOI: https://doi.org/10.1107/S2052520614026080 
    ​Details  DOI  PMID  PMC  WoS 
  • 2015 | Journal Article | Letter Note
    ​ ​Probing the structure of framework materials by high pressure and the example of a magnetic, non-porous coordination polymer​
    Fabbiani, F. P. A.​ (2015) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 71 pp. 247​-249​.​ DOI: https://doi.org/10.1107/S2052520615009427 
    ​Details  DOI  PMID  PMC  WoS 
  • 2014 | Journal Article | Letter Note
    ​ ​A hybrid pixel detector at an in-house device generating stunning charge density quality data​
    Stalke, D.​ (2014) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 70 pp. 781​-782​.​ DOI: https://doi.org/10.1107/S2052520614021349 
    ​Details  DOI  PMID  PMC  WoS 
  • 2013 | Journal Article
    ​ ​The generalized invariom database (GID)​
    Dittrich, B.; Huebschle, C. B.; Proepper, K.; Dietrich, F.; Stolper, T. & Holstein, J. J.​ (2013) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 69 pp. 91​-104​.​ DOI: https://doi.org/10.1107/S0108768113002280 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​Invariom modeling of ceftazidime pentahydrate: molecular properties from a 200 second synchrotron microcrystal experiment​
    Schuermann, C. J.; Proepper, K.; Wagner, T. & Dittrich, B.​ (2012) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 68 pp. 313​-317​.​ DOI: https://doi.org/10.1107/S0108768112017831 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​Detailed example of the identification and crystallographic analysis of a pseudo-merohedrally twinned crystal​
    Guzei, I.; Herbst-Irmer, R.; Munyaneza, A. & Darkwa, J.​ (2012) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 68 pp. 150​-157​.​ DOI: https://doi.org/10.1107/S0108768112002728 
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  • 2012 | Journal Article
    ​ ​Lattice constants and thermal expansion of H2O and D2O Ice Ih between 10 and 265 K (vol 50, pg 644, 1994)​
    Roettger, K.; Endriss, A.; Ihringer, J.; Doyle, S. & Kuhs, W. F.​ (2012) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 68.​ DOI: https://doi.org/10.1107/S0108768111046908 
    ​Details  DOI  PMID  PMC  WoS 
  • 2010 | Journal Article | 
    ​ ​Validation of experimental charge densities: refinement of the macrolide antibiotic roxithromycin​
    Holstein, J. J. ; Luger, P.; Kalinowski, R.; Mebs, S.; Paulman, C. & Dittrich, B.​ (2010) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 66 pp. 568​-577​.​ DOI: https://doi.org/10.1107/S0108768110026480 
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  • 2009 | Journal Article
    ​ ​How to easily replace the independent atom model - the example of bergenin, a potential anti-HIV agent of traditional Asian medicine​
    Dittrich, B.; Weber, M.; Kalinowski, R.; Grabowsky, S.; Huebschle, C. B. & Luger, P.​ (2009) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 65 pp. 749​-756​.​ DOI: https://doi.org/10.1107/S0108768109046060 
    ​Details  DOI  PMID  PMC  WoS 
  • 2008 | Journal Article | Research Paper
    ​ ​Polymorphism of urea-barbituric acid co-crystals​
    Gryl, M.; Krawczuk, A.   & Stadnicka, K.​ (2008) 
    Acta Crystallographica. Section B, Structural Science, Crystal Engineering and Materials, 64(5) pp. 623​-632​.​ DOI: https://doi.org/10.1107/S0108768108026645 
    ​Details  DOI  PMID  PMC 
  • 2008 | Journal Article
    ​ ​Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data​
    Huebschle, C. B.; Dittrich, B.; Grabowsky, S.; Messerschmidt, M. & Luger, P.​ (2008) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 64 pp. 363​-374​.​ DOI: https://doi.org/10.1107/S0108768108005776 
    ​Details  DOI  PMID  PMC  WoS 
  • 2008 | Journal Article
    ​ ​Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures​
    Dittrich, B.; McKinnon, J. J. & Warren, J. E.​ (2008) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 64 pp. 750​-759​.​ DOI: https://doi.org/10.1107/S0108768108032163 
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  • 2002 | Journal Article
    ​ ​Crystal structure of 5-oxatricyclo[5.1.0.0(1,3)]octane-4-one: two polymorphs in one crystal​
    Yufit, D. S.; Kozhushkov, S. I.; Howard, J. & de Meijere, A.​ (2002) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 58 pp. 673​-676​.​ DOI: https://doi.org/10.1107/S010876810200887X 
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  • 2002 | Journal Article
    ​ ​Refinement of obverse/reverse twins​
    Herbst-Irmer, R. & Sheldrick, G. M.​ (2002) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 58 pp. 477​-481​.​ DOI: https://doi.org/10.1107/S0108768102001039 
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  • 2001 | Journal Article
    ​ ​Relationship between bond valence and bond softness of alkali halides and chalcogenides​
    Adams, S.​ (2001) 
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 57 pp. 278​-287​.​ DOI: https://doi.org/10.1107/S0108768101003068 
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  • 1994 | Journal Article | 
    ​ ​Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures​
    Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W. & Zachariasse, K. A.​ (1994) 
    Acta Crystallographica / B, 50(3) pp. 363​-373​.​ DOI: https://doi.org/10.1107/S0108768193008523 
    ​Details  DOI 

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