Artigos de revistas sobre o tema "Hirshfeld Atom Refinement"
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Grabowsky, Simon, Magdalena Woinska e Dylan Jayatilaka. "Hirshfeld Atom Refinement". Nihon Kessho Gakkaishi 58, Supplement (2016): s18. http://dx.doi.org/10.5940/jcrsj.58.s18.
Texto completo da fonteCapelli, Silvia C., Hans-Beat Bürgi, Birger Dittrich, Simon Grabowsky e Dylan Jayatilaka. "Hirshfeld atom refinement". IUCrJ 1, n.º 5 (29 de agosto de 2014): 361–79. http://dx.doi.org/10.1107/s2052252514014845.
Texto completo da fonteMidgley, Laura, Luc J. Bourhis, Oleg V. Dolomanov, Simon Grabowsky, Florian Kleemiss, Horst Puschmann e 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, n.º 6 (29 de outubro de 2021): 519–33. http://dx.doi.org/10.1107/s2053273321009086.
Texto completo da fonteChodkiewicz, Michał Leszek, Magdalena Woińska e Krzysztof Woźniak. "Hirshfeld atom like refinement with alternative electron density partitions". IUCrJ 7, n.º 6 (29 de outubro de 2020): 1199–215. http://dx.doi.org/10.1107/s2052252520013603.
Texto completo da fonteOrben, Claudia M., e Birger Dittrich. "Hydrogen ADPs with CuKα data? Invariom and Hirshfeld atom modelling of fluconazole". Acta Crystallographica Section C Structural Chemistry 70, n.º 6 (17 de maio de 2014): 580–83. http://dx.doi.org/10.1107/s2053229614010195.
Texto completo da fonteMalaspina, Lorraine A., Anna A. Hoser, Alison J. Edwards, Magdalena Woińska, Michael J. Turner, Jason R. Price, Kunihisa Sugimoto et al. "Hydrogen atoms in bridging positions from quantum crystallographic refinements: influence of hydrogen atom displacement parameters on geometry and electron density". CrystEngComm 22, n.º 28 (2020): 4778–89. http://dx.doi.org/10.1039/d0ce00378f.
Texto completo da fonteChodkiewicz, Michał, Sylwia Pawlędzio, Magdalena Woińska e Krzysztof Woźniak. "Fragmentation and transferability in Hirshfeld atom refinement". IUCrJ 9, n.º 2 (26 de fevereiro de 2022): 298–315. http://dx.doi.org/10.1107/s2052252522000690.
Texto completo da fonteWoińska, Magdalena, Dylan Jayatilaka, Mark A. Spackman, Alison J. Edwards, Paulina M. Dominiak, Krzysztof Woźniak, Eiji Nishibori, Kunihisa Sugimoto e Simon Grabowsky. "Hirshfeld atom refinement for modelling strong hydrogen bonds". Acta Crystallographica Section A Foundations and Advances 70, n.º 5 (30 de agosto de 2014): 483–98. http://dx.doi.org/10.1107/s2053273314012443.
Texto completo da fonteRuth, Paul Niklas, Regine Herbst-Irmer e Dietmar Stalke. "Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions". IUCrJ 9, n.º 2 (26 de fevereiro de 2022): 286–97. http://dx.doi.org/10.1107/s2052252522001385.
Texto completo da fonteSATO, Hiroyasu, e Akihito YAMANO. "An Overview and Examples for Hirshfeld Atom Refinement". Nihon Kessho Gakkaishi 61, n.º 2 (31 de maio de 2019): 130–35. http://dx.doi.org/10.5940/jcrsj.61.130.
Texto completo da fonteChodkiewicz, Michał, Magdalena Woińska, Sylwia Pawlędzio, Leonid Patrikeev e Krzysztof Woźniak. "Testing various variants of Hirshfeld atom-like refinement". Acta Crystallographica Section A Foundations and Advances 77, a2 (14 de agosto de 2021): C564. http://dx.doi.org/10.1107/s0108767321091303.
Texto completo da fonteLübben, Jens, Christian Volkmann, Simon Grabowsky, Alison Edwards, Wolfgang Morgenroth, Francesca P. A. Fabbiani, George M. Sheldrick e Birger Dittrich. "On the temperature dependence of H-Uisoin the riding hydrogen model". Acta Crystallographica Section A Foundations and Advances 70, n.º 4 (28 de maio de 2014): 309–16. http://dx.doi.org/10.1107/s2053273314010626.
Texto completo da fonteDittrich, B., J. J. McKinnon e J. E. Warren. "Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures". Acta Crystallographica Section B Structural Science 64, n.º 6 (8 de novembro de 2008): 750–59. http://dx.doi.org/10.1107/s0108768108032163.
Texto completo da fonteMalaspina, Lorraine A., Alessandro Genoni e Simon Grabowsky. "lamaGOET: an interface for quantum crystallography". Journal of Applied Crystallography 54, n.º 3 (16 de abril de 2021): 987–95. http://dx.doi.org/10.1107/s1600576721002545.
Texto completo da fonteKrupp, Anna, Eva Rebecca Barth, Rana Seymen e 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, n.º 9 (28 de agosto de 2020): 1514–19. http://dx.doi.org/10.1107/s2056989020011470.
Texto completo da fonteWoińska, Magdalena, Michał L. Chodkiewicz e Krzysztof Woźniak. "Towards accurate and precise positions of hydrogen atoms bonded to heavy metal atoms". Chemical Communications 57, n.º 30 (2021): 3652–55. http://dx.doi.org/10.1039/d0cc07661a.
Texto completo da fonteMalaspina, L. A., R. Sankolli, F. Kleemiss, E. Wieduwilt, A. Genoni e S. Grabowsky. "Hydrogen atom restraints and disorder treatment in Hirshfeld atom refinement of polypeptides". Acta Crystallographica Section A Foundations and Advances 79, a2 (22 de agosto de 2023): C176. http://dx.doi.org/10.1107/s2053273323094330.
Texto completo da fontePawlędzio, Sylwia, Maura Malinska, Magdalena Woińska, Jakub Wojciechowski, Lorraine Andrade Malaspina, Florian Kleemiss, Simon Grabowsky e Krzysztof Woźniak. "Relativistic Hirshfeld atom refinement of an organo-gold(I) compound". IUCrJ 8, n.º 4 (26 de maio de 2021): 608–20. http://dx.doi.org/10.1107/s2052252521004541.
Texto completo da fonteJha, Kunal Kumar, Barbara Gruza, Prashant Kumar, Michal Leszek Chodkiewicz e 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, n.º 3 (10 de abril de 2020): 296–306. http://dx.doi.org/10.1107/s2052520620002917.
Texto completo da fonteMalaspina, Lorraine A., Alessandro Genoni, Dylan Jayatilaka, Michael J. Turner, Kunihisa Sugimoto, Eiji Nishibori e Simon Grabowsky. "The advanced treatment of hydrogen bonding in quantum crystallography". Journal of Applied Crystallography 54, n.º 3 (16 de abril de 2021): 718–29. http://dx.doi.org/10.1107/s1600576721001126.
Texto completo da fontePuschmann, Horst, e 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 de agosto de 2018): e40-e40. http://dx.doi.org/10.1107/s2053273318094603.
Texto completo da fonteChodkiewicz, Michał, Leonid Patrikeev, Sylwia Pawlędzio e Krzysztof Woźniak. "Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors". IUCrJ 11, n.º 2 (1 de março de 2024): 249–59. http://dx.doi.org/10.1107/s2052252524001507.
Texto completo da fonteWanat, Monika, Maura Malinska, Anna A. Hoser e Krzysztof Woźniak. "Further Validation of Quantum Crystallography Approaches". Molecules 26, n.º 12 (18 de junho de 2021): 3730. http://dx.doi.org/10.3390/molecules26123730.
Texto completo da fonteKöhler, Christian, Jens Lübben, Lennard Krause, Christina Hoffmann, Regine Herbst-Irmer e 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, n.º 3 (24 de maio de 2019): 434–41. http://dx.doi.org/10.1107/s2052520619004517.
Texto completo da fonteWoinska, Magdalena, Simon Grabowsky, Paulina M. Dominiak, Krzysztof Wozniak e Dylan Jayatilaka. "Hirshfeld atom refinement for determining hydrogen positions in routine X-ray experiments". Acta Crystallographica Section A Foundations and Advances 71, a1 (23 de agosto de 2015): s107. http://dx.doi.org/10.1107/s2053273315098435.
Texto completo da fontePalme, Paul R., Richard Goddard, Markus Leutzsch, Adrian Richter, Peter Imming e Rüdiger W. Seidel. "Structural Elucidation of the Triethylammonium Betaine of Squaric Acid". Molbank 2023, n.º 4 (16 de outubro de 2023): M1737. http://dx.doi.org/10.3390/m1737.
Texto completo da fonteTaffoureau, Baptiste, Isabelle Gillaizeau, Pascal Retailleau e Cyril Nicolas. "2,3,5-Tri-O-benzyl-d-xylofuranose". Molbank 2022, n.º 2 (7 de junho de 2022): M1382. http://dx.doi.org/10.3390/m1382.
Texto completo da fonteBoeré, 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, n.º 2 (9 de fevereiro de 2023): 293. http://dx.doi.org/10.3390/cryst13020293.
Texto completo da fonteChęcińska, Lilianna, Wolfgang Morgenroth, Carsten Paulmann, Dylan Jayatilaka e Birger Dittrich. "A comparison of electron density from Hirshfeld-atom refinement, X-ray wavefunction refinement and multipole refinement on three urea derivatives". CrystEngComm 15, n.º 11 (2013): 2084. http://dx.doi.org/10.1039/c2ce26964c.
Texto completo da fonteKirchhoff, Jan-Lukas, Lukas Brieger e Carsten Strohmann. "Crystal structure and Hirshfeld surface analysis of (S)-N-methyl-1-phenylethan-1-aminium chloride". Acta Crystallographica Section E Crystallographic Communications 78, n.º 2 (7 de janeiro de 2022): 130–34. http://dx.doi.org/10.1107/s2056989021013645.
Texto completo da fontePal, Rumpa, Christian Jelsch, Koichi Momma e 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, n.º 2 (23 de março de 2022): 231–46. http://dx.doi.org/10.1107/s2052520622001457.
Texto completo da fontePawlędzio, Sylwia, Maura Malinska, Florian Kleemiss, Simon Grabowsky e 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 de agosto de 2021): C71. http://dx.doi.org/10.1107/s0108767321096082.
Texto completo da fonteBučinský, Lukáš, Dylan Jayatilaka e Simon Grabowsky. "Relativistic quantum crystallography of diphenyl- and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinement". Acta Crystallographica Section A Foundations and Advances 75, n.º 5 (12 de agosto de 2019): 705–17. http://dx.doi.org/10.1107/s2053273319008027.
Texto completo da fonteFugel, Malte, Dylan Jayatilaka, Emanuel Hupf, Jacob Overgaard, Venkatesha R. Hathwar, Piero Macchi, Michael J. Turner et al. "Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2". IUCrJ 5, n.º 1 (1 de janeiro de 2018): 32–44. http://dx.doi.org/10.1107/s2052252517015548.
Texto completo da fonteDavidson, Max L., Simon Grabowsky e 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, n.º 3 (31 de maio de 2022): 312–32. http://dx.doi.org/10.1107/s2052520622004097.
Texto completo da fonteLee, Jung-Seop, Matthias Zeller, Shrikant Dashrath Warkad e Satish Balasaheb Nimse. "Synthesis, Characterization, and Crystal Structure of N-(3-nitrophenyl)cinnamamide". Crystals 9, n.º 11 (15 de novembro de 2019): 599. http://dx.doi.org/10.3390/cryst9110599.
Texto completo da fonteCapelli, Silvia C., Hans-Beat Bürgi, Sax A. Mason e Dylan Jayatilaka. "Glycyl-L-alanine: a multi-temperature neutron study". Acta Crystallographica Section C Structural Chemistry 70, n.º 10 (28 de setembro de 2014): 949–52. http://dx.doi.org/10.1107/s2053229614019809.
Texto completo da fonteWozniak, Krzysztof, Michal Chodkiewicz, Roman Gajda, Vitali B. Prakapenka e 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 de julho de 2023): a189. http://dx.doi.org/10.1107/s2053273323098108.
Texto completo da fonteWoźniak, K., M. Chodkiewicz, R. Gajda, V. B. Prakapenka e 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 de agosto de 2023): C568. http://dx.doi.org/10.1107/s2053273323090484.
Texto completo da fonteFaroque, Muhammad Umer, Sajida Noureen, Maqsood Ahmed e 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, n.º 1 (1 de janeiro de 2018): 100–107. http://dx.doi.org/10.1107/s2053229617017788.
Texto completo da fonteSanjuan-Szklarz, W. Fabiola, Magdalena Woińska, Sławomir Domagała, Paulina M. Dominiak, Simon Grabowsky, Dylan Jayatilaka, Matthias Gutmann e 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, n.º 5 (25 de agosto de 2020): 920–33. http://dx.doi.org/10.1107/s2052252520010441.
Texto completo da fonteMalinska, Maura, e 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, n.º 6 (25 de maio de 2016): 770–79. http://dx.doi.org/10.1107/s2059798316006355.
Texto completo da fonteParsons, Simon, Trixie Wagner, Oliver Presly, Peter A. Wood e Richard I. Cooper. "Applications of leverage analysis in structure refinement". Journal of Applied Crystallography 45, n.º 3 (16 de maio de 2012): 417–29. http://dx.doi.org/10.1107/s0021889812015191.
Texto completo da fonteWoinska, Magdalena, Monika Wanat, Przemyslaw Taciak, Tomasz Pawinski, Wladek Minor e 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, n.º 5 (15 de julho de 2019): 868–83. http://dx.doi.org/10.1107/s2052252519007358.
Texto completo da fonteBergmann, Justin, Max Davidson, Esko Oksanen, Ulf Ryde e Dylan Jayatilaka. "fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins". IUCrJ 7, n.º 2 (17 de janeiro de 2020): 158–65. http://dx.doi.org/10.1107/s2052252519015975.
Texto completo da fonteSovago, Ioana, Matthias J. Gutmann, Hans Martin Senn, Lynne H. Thomas, Chick C. Wilson e 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, n.º 1 (23 de janeiro de 2016): 39–50. http://dx.doi.org/10.1107/s2052520615019538.
Texto completo da fonteWanat, Monika, Maura Malinska, Matthias J. Gutmann, Richard I. Cooper e 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, n.º 1 (15 de janeiro de 2021): 41–53. http://dx.doi.org/10.1107/s2052520620014936.
Texto completo da fonteWojtulewski, Sławomir, Jakub Wladyslaw Strawa, Michal Tomczyk, Magdalena Gawel e 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, n.º 6 (1 de novembro de 2020): 957–66. http://dx.doi.org/10.1107/s2052520620012196.
Texto completo da fonteFaroque, Muhammad Umer, Sajida Noureen, Shafaat Hussain Mirza, Muhammad Nawaz Tahir e 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, n.º 1 (1 de janeiro de 2019): 46–53. http://dx.doi.org/10.1107/s2053229618017060.
Texto completo da fontePawlędzio, S., M. Malinska, F. Kleemiss, S. Grabowsky e 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 de agosto de 2022): a588. http://dx.doi.org/10.1107/s2053273322091793.
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