Artykuły w czasopismach na temat „Hirshfeld Atom Refinement”
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Grabowsky, Simon, Magdalena Woinska i Dylan Jayatilaka. "Hirshfeld Atom Refinement". Nihon Kessho Gakkaishi 58, Supplement (2016): s18. http://dx.doi.org/10.5940/jcrsj.58.s18.
Pełny tekst źródłaCapelli, Silvia C., Hans-Beat Bürgi, Birger Dittrich, Simon Grabowsky i Dylan Jayatilaka. "Hirshfeld atom refinement". IUCrJ 1, nr 5 (29.08.2014): 361–79. http://dx.doi.org/10.1107/s2052252514014845.
Pełny tekst źródłaMidgley, Laura, Luc J. Bourhis, Oleg V. Dolomanov, Simon Grabowsky, Florian Kleemiss, Horst Puschmann i Norbert Peyerimhoff. "Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement". Acta Crystallographica Section A Foundations and Advances 77, nr 6 (29.10.2021): 519–33. http://dx.doi.org/10.1107/s2053273321009086.
Pełny tekst źródłaChodkiewicz, Michał Leszek, Magdalena Woińska i Krzysztof Woźniak. "Hirshfeld atom like refinement with alternative electron density partitions". IUCrJ 7, nr 6 (29.10.2020): 1199–215. http://dx.doi.org/10.1107/s2052252520013603.
Pełny tekst źródłaOrben, Claudia M., i Birger Dittrich. "Hydrogen ADPs with CuKα data? Invariom and Hirshfeld atom modelling of fluconazole". Acta Crystallographica Section C Structural Chemistry 70, nr 6 (17.05.2014): 580–83. http://dx.doi.org/10.1107/s2053229614010195.
Pełny tekst źródłaMalaspina, Lorraine A., Anna A. Hoser, Alison J. Edwards, Magdalena Woińska, Michael J. Turner, Jason R. Price, Kunihisa Sugimoto i in. "Hydrogen atoms in bridging positions from quantum crystallographic refinements: influence of hydrogen atom displacement parameters on geometry and electron density". CrystEngComm 22, nr 28 (2020): 4778–89. http://dx.doi.org/10.1039/d0ce00378f.
Pełny tekst źródłaChodkiewicz, Michał, Sylwia Pawlędzio, Magdalena Woińska i Krzysztof Woźniak. "Fragmentation and transferability in Hirshfeld atom refinement". IUCrJ 9, nr 2 (26.02.2022): 298–315. http://dx.doi.org/10.1107/s2052252522000690.
Pełny tekst źródłaWoińska, Magdalena, Dylan Jayatilaka, Mark A. Spackman, Alison J. Edwards, Paulina M. Dominiak, Krzysztof Woźniak, Eiji Nishibori, Kunihisa Sugimoto i Simon Grabowsky. "Hirshfeld atom refinement for modelling strong hydrogen bonds". Acta Crystallographica Section A Foundations and Advances 70, nr 5 (30.08.2014): 483–98. http://dx.doi.org/10.1107/s2053273314012443.
Pełny tekst źródłaRuth, Paul Niklas, Regine Herbst-Irmer i Dietmar Stalke. "Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions". IUCrJ 9, nr 2 (26.02.2022): 286–97. http://dx.doi.org/10.1107/s2052252522001385.
Pełny tekst źródłaSATO, Hiroyasu, i Akihito YAMANO. "An Overview and Examples for Hirshfeld Atom Refinement". Nihon Kessho Gakkaishi 61, nr 2 (31.05.2019): 130–35. http://dx.doi.org/10.5940/jcrsj.61.130.
Pełny tekst źródłaChodkiewicz, Michał, Magdalena Woińska, Sylwia Pawlędzio, Leonid Patrikeev i Krzysztof Woźniak. "Testing various variants of Hirshfeld atom-like refinement". Acta Crystallographica Section A Foundations and Advances 77, a2 (14.08.2021): C564. http://dx.doi.org/10.1107/s0108767321091303.
Pełny tekst źródłaLübben, Jens, Christian Volkmann, Simon Grabowsky, Alison Edwards, Wolfgang Morgenroth, Francesca P. A. Fabbiani, George M. Sheldrick i Birger Dittrich. "On the temperature dependence of H-Uisoin the riding hydrogen model". Acta Crystallographica Section A Foundations and Advances 70, nr 4 (28.05.2014): 309–16. http://dx.doi.org/10.1107/s2053273314010626.
Pełny tekst źródłaDittrich, B., J. J. McKinnon i J. E. Warren. "Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures". Acta Crystallographica Section B Structural Science 64, nr 6 (8.11.2008): 750–59. http://dx.doi.org/10.1107/s0108768108032163.
Pełny tekst źródłaMalaspina, Lorraine A., Alessandro Genoni i Simon Grabowsky. "lamaGOET: an interface for quantum crystallography". Journal of Applied Crystallography 54, nr 3 (16.04.2021): 987–95. http://dx.doi.org/10.1107/s1600576721002545.
Pełny tekst źródłaKrupp, Anna, Eva Rebecca Barth, Rana Seymen i Carsten Strohmann. "Crystal structures, Hirshfeld atom refinements and Hirshfeld surface analyses of tris(4,5-dihydrofuran-2-yl)methylsilane and tris(4,5-dihydrofuran-2-yl)phenylsilane". Acta Crystallographica Section E Crystallographic Communications 76, nr 9 (28.08.2020): 1514–19. http://dx.doi.org/10.1107/s2056989020011470.
Pełny tekst źródłaWoińska, Magdalena, Michał L. Chodkiewicz i Krzysztof Woźniak. "Towards accurate and precise positions of hydrogen atoms bonded to heavy metal atoms". Chemical Communications 57, nr 30 (2021): 3652–55. http://dx.doi.org/10.1039/d0cc07661a.
Pełny tekst źródłaMalaspina, L. A., R. Sankolli, F. Kleemiss, E. Wieduwilt, A. Genoni i S. Grabowsky. "Hydrogen atom restraints and disorder treatment in Hirshfeld atom refinement of polypeptides". Acta Crystallographica Section A Foundations and Advances 79, a2 (22.08.2023): C176. http://dx.doi.org/10.1107/s2053273323094330.
Pełny tekst źródłaPawlędzio, Sylwia, Maura Malinska, Magdalena Woińska, Jakub Wojciechowski, Lorraine Andrade Malaspina, Florian Kleemiss, Simon Grabowsky i Krzysztof Woźniak. "Relativistic Hirshfeld atom refinement of an organo-gold(I) compound". IUCrJ 8, nr 4 (26.05.2021): 608–20. http://dx.doi.org/10.1107/s2052252521004541.
Pełny tekst źródłaJha, Kunal Kumar, Barbara Gruza, Prashant Kumar, Michal Leszek Chodkiewicz i Paulina Maria Dominiak. "TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76, nr 3 (10.04.2020): 296–306. http://dx.doi.org/10.1107/s2052520620002917.
Pełny tekst źródłaMalaspina, Lorraine A., Alessandro Genoni, Dylan Jayatilaka, Michael J. Turner, Kunihisa Sugimoto, Eiji Nishibori i Simon Grabowsky. "The advanced treatment of hydrogen bonding in quantum crystallography". Journal of Applied Crystallography 54, nr 3 (16.04.2021): 718–29. http://dx.doi.org/10.1107/s1600576721001126.
Pełny tekst źródłaPuschmann, Horst, i Oleg Dolomanov. "Accurate hydrogen-atom positions from standard X-ray data: Hirshfeld atom refinement and Olex2". Acta Crystallographica Section A Foundations and Advances 74, a2 (22.08.2018): e40-e40. http://dx.doi.org/10.1107/s2053273318094603.
Pełny tekst źródłaChodkiewicz, Michał, Leonid Patrikeev, Sylwia Pawlędzio i Krzysztof Woźniak. "Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors". IUCrJ 11, nr 2 (1.03.2024): 249–59. http://dx.doi.org/10.1107/s2052252524001507.
Pełny tekst źródłaWanat, Monika, Maura Malinska, Anna A. Hoser i Krzysztof Woźniak. "Further Validation of Quantum Crystallography Approaches". Molecules 26, nr 12 (18.06.2021): 3730. http://dx.doi.org/10.3390/molecules26123730.
Pełny tekst źródłaKöhler, Christian, Jens Lübben, Lennard Krause, Christina Hoffmann, Regine Herbst-Irmer i Dietmar Stalke. "Comparison of different strategies for modelling hydrogen atoms in charge density analyses". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, nr 3 (24.05.2019): 434–41. http://dx.doi.org/10.1107/s2052520619004517.
Pełny tekst źródłaWoinska, Magdalena, Simon Grabowsky, Paulina M. Dominiak, Krzysztof Wozniak i Dylan Jayatilaka. "Hirshfeld atom refinement for determining hydrogen positions in routine X-ray experiments". Acta Crystallographica Section A Foundations and Advances 71, a1 (23.08.2015): s107. http://dx.doi.org/10.1107/s2053273315098435.
Pełny tekst źródłaPalme, Paul R., Richard Goddard, Markus Leutzsch, Adrian Richter, Peter Imming i Rüdiger W. Seidel. "Structural Elucidation of the Triethylammonium Betaine of Squaric Acid". Molbank 2023, nr 4 (16.10.2023): M1737. http://dx.doi.org/10.3390/m1737.
Pełny tekst źródłaTaffoureau, Baptiste, Isabelle Gillaizeau, Pascal Retailleau i Cyril Nicolas. "2,3,5-Tri-O-benzyl-d-xylofuranose". Molbank 2022, nr 2 (7.06.2022): M1382. http://dx.doi.org/10.3390/m1382.
Pełny tekst źródłaBoeré, René T. "Crystal Structures of CuCl2·2H2O (Eriochalcite) and NiCl2∙6H2O (Nickelbischofite) at Low Temperature: Full Refinement of Hydrogen Atoms Using Non-Spherical Atomic Scattering Factors". Crystals 13, nr 2 (9.02.2023): 293. http://dx.doi.org/10.3390/cryst13020293.
Pełny tekst źródłaChęcińska, Lilianna, Wolfgang Morgenroth, Carsten Paulmann, Dylan Jayatilaka i Birger Dittrich. "A comparison of electron density from Hirshfeld-atom refinement, X-ray wavefunction refinement and multipole refinement on three urea derivatives". CrystEngComm 15, nr 11 (2013): 2084. http://dx.doi.org/10.1039/c2ce26964c.
Pełny tekst źródłaKirchhoff, Jan-Lukas, Lukas Brieger i Carsten Strohmann. "Crystal structure and Hirshfeld surface analysis of (S)-N-methyl-1-phenylethan-1-aminium chloride". Acta Crystallographica Section E Crystallographic Communications 78, nr 2 (7.01.2022): 130–34. http://dx.doi.org/10.1107/s2056989021013645.
Pełny tekst źródłaPal, Rumpa, Christian Jelsch, Koichi Momma i Simon Grabowsky. "π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78, nr 2 (23.03.2022): 231–46. http://dx.doi.org/10.1107/s2052520622001457.
Pełny tekst źródłaPawlędzio, Sylwia, Maura Malinska, Florian Kleemiss, Simon Grabowsky i Krzysztof Woźniak. "Relativistic Hirshfeld atom refinement of organo-gold(I) and organo-mercury(II) compounds". Acta Crystallographica Section A Foundations and Advances 77, a2 (14.08.2021): C71. http://dx.doi.org/10.1107/s0108767321096082.
Pełny tekst źródłaBučinský, Lukáš, Dylan Jayatilaka i Simon Grabowsky. "Relativistic quantum crystallography of diphenyl- and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinement". Acta Crystallographica Section A Foundations and Advances 75, nr 5 (12.08.2019): 705–17. http://dx.doi.org/10.1107/s2053273319008027.
Pełny tekst źródłaFugel, Malte, Dylan Jayatilaka, Emanuel Hupf, Jacob Overgaard, Venkatesha R. Hathwar, Piero Macchi, Michael J. Turner i in. "Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2". IUCrJ 5, nr 1 (1.01.2018): 32–44. http://dx.doi.org/10.1107/s2052252517015548.
Pełny tekst źródłaDavidson, Max L., Simon Grabowsky i Dylan Jayatilaka. "X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78, nr 3 (31.05.2022): 312–32. http://dx.doi.org/10.1107/s2052520622004097.
Pełny tekst źródłaLee, Jung-Seop, Matthias Zeller, Shrikant Dashrath Warkad i Satish Balasaheb Nimse. "Synthesis, Characterization, and Crystal Structure of N-(3-nitrophenyl)cinnamamide". Crystals 9, nr 11 (15.11.2019): 599. http://dx.doi.org/10.3390/cryst9110599.
Pełny tekst źródłaCapelli, Silvia C., Hans-Beat Bürgi, Sax A. Mason i Dylan Jayatilaka. "Glycyl-L-alanine: a multi-temperature neutron study". Acta Crystallographica Section C Structural Chemistry 70, nr 10 (28.09.2014): 949–52. http://dx.doi.org/10.1107/s2053229614019809.
Pełny tekst źródłaWozniak, Krzysztof, Michal Chodkiewicz, Roman Gajda, Vitali B. Prakapenka i Przemyslaw Dera. "Accurate crystal structures of ices from X-ray and ED with Hirshfeld atom refinement". Acta Crystallographica Section A Foundations and Advances 79, a1 (7.07.2023): a189. http://dx.doi.org/10.1107/s2053273323098108.
Pełny tekst źródłaWoźniak, K., M. Chodkiewicz, R. Gajda, V. B. Prakapenka i P. Dera. "Accurate crystal structures of ices from X-ray and ED with Hirshfeld atom refinement". Acta Crystallographica Section A Foundations and Advances 79, a2 (22.08.2023): C568. http://dx.doi.org/10.1107/s2053273323090484.
Pełny tekst źródłaFaroque, Muhammad Umer, Sajida Noureen, Maqsood Ahmed i Muhammad Nawaz Tahir. "Electrostatic properties of the pyrimethamine–2,4-dihydroxybenzoic acid cocrystal in methanol studied using transferred electron-density parameters". Acta Crystallographica Section C Structural Chemistry 74, nr 1 (1.01.2018): 100–107. http://dx.doi.org/10.1107/s2053229617017788.
Pełny tekst źródłaSanjuan-Szklarz, W. Fabiola, Magdalena Woińska, Sławomir Domagała, Paulina M. Dominiak, Simon Grabowsky, Dylan Jayatilaka, Matthias Gutmann i Krzysztof Woźniak. "On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model". IUCrJ 7, nr 5 (25.08.2020): 920–33. http://dx.doi.org/10.1107/s2052252520010441.
Pełny tekst źródłaMalinska, Maura, i Zbigniew Dauter. "Transferable aspherical atom model refinement of protein and DNA structures against ultrahigh-resolution X-ray data". Acta Crystallographica Section D Structural Biology 72, nr 6 (25.05.2016): 770–79. http://dx.doi.org/10.1107/s2059798316006355.
Pełny tekst źródłaParsons, Simon, Trixie Wagner, Oliver Presly, Peter A. Wood i Richard I. Cooper. "Applications of leverage analysis in structure refinement". Journal of Applied Crystallography 45, nr 3 (16.05.2012): 417–29. http://dx.doi.org/10.1107/s0021889812015191.
Pełny tekst źródłaWoinska, Magdalena, Monika Wanat, Przemyslaw Taciak, Tomasz Pawinski, Wladek Minor i Krzysztof Wozniak. "Energetics of interactions in the solid state of 2-hydroxy-8-X-quinoline derivatives (X = Cl, Br, I, S-Ph): comparison of Hirshfeld atom, X-ray wavefunction and multipole refinements". IUCrJ 6, nr 5 (15.07.2019): 868–83. http://dx.doi.org/10.1107/s2052252519007358.
Pełny tekst źródłaBergmann, Justin, Max Davidson, Esko Oksanen, Ulf Ryde i Dylan Jayatilaka. "fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins". IUCrJ 7, nr 2 (17.01.2020): 158–65. http://dx.doi.org/10.1107/s2052252519015975.
Pełny tekst źródłaSovago, Ioana, Matthias J. Gutmann, Hans Martin Senn, Lynne H. Thomas, Chick C. Wilson i Louis J. Farrugia. "Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 72, nr 1 (23.01.2016): 39–50. http://dx.doi.org/10.1107/s2052520615019538.
Pełny tekst źródłaWanat, Monika, Maura Malinska, Matthias J. Gutmann, Richard I. Cooper i Krzysztof Wozniak. "HAR, TAAM and BODD refinements of model crystal structures using Cu Kα and Mo Kα X-ray diffraction data". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 77, nr 1 (15.01.2021): 41–53. http://dx.doi.org/10.1107/s2052520620014936.
Pełny tekst źródłaWojtulewski, Sławomir, Jakub Wladyslaw Strawa, Michal Tomczyk, Magdalena Gawel i Krzysztof Brzezinski. "A new look at two polymorphic crystal structures of dibenzoylmethane: relationship between the crystal packing and the hydrogen atom position revealed by quantum chemistry and quantum crystallography methods". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76, nr 6 (1.11.2020): 957–66. http://dx.doi.org/10.1107/s2052520620012196.
Pełny tekst źródłaFaroque, Muhammad Umer, Sajida Noureen, Shafaat Hussain Mirza, Muhammad Nawaz Tahir i Maqsood Ahmed. "Structure and electrostatic properties of the pyrimethamine–3,5-dihydroxybenzoic acid cocrystal in water solvent studied using transferred electron-density parameters". Acta Crystallographica Section C Structural Chemistry 75, nr 1 (1.01.2019): 46–53. http://dx.doi.org/10.1107/s2053229618017060.
Pełny tekst źródłaPawlędzio, S., M. Malinska, F. Kleemiss, S. Grabowsky i K. Woźniak. "Influence of modelling of disorder on results of Hirshfeld atom refinement of an organo-gold(I) compound". Acta Crystallographica Section A Foundations and Advances 78, a2 (23.08.2022): a588. http://dx.doi.org/10.1107/s2053273322091793.
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