Artículos de revistas sobre el tema "Hirshfeld Atom Refinement"
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Grabowsky, Simon, Magdalena Woinska y Dylan Jayatilaka. "Hirshfeld Atom Refinement". Nihon Kessho Gakkaishi 58, Supplement (2016): s18. http://dx.doi.org/10.5940/jcrsj.58.s18.
Texto completoCapelli, Silvia C., Hans-Beat Bürgi, Birger Dittrich, Simon Grabowsky y 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 completoMidgley, Laura, Luc J. Bourhis, Oleg V. Dolomanov, Simon Grabowsky, Florian Kleemiss, Horst Puschmann y 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 octubre de 2021): 519–33. http://dx.doi.org/10.1107/s2053273321009086.
Texto completoChodkiewicz, Michał Leszek, Magdalena Woińska y Krzysztof Woźniak. "Hirshfeld atom like refinement with alternative electron density partitions". IUCrJ 7, n.º 6 (29 de octubre de 2020): 1199–215. http://dx.doi.org/10.1107/s2052252520013603.
Texto completoOrben, Claudia M. y 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 mayo de 2014): 580–83. http://dx.doi.org/10.1107/s2053229614010195.
Texto completoMalaspina, 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 completoChodkiewicz, Michał, Sylwia Pawlędzio, Magdalena Woińska y Krzysztof Woźniak. "Fragmentation and transferability in Hirshfeld atom refinement". IUCrJ 9, n.º 2 (26 de febrero de 2022): 298–315. http://dx.doi.org/10.1107/s2052252522000690.
Texto completoWoińska, Magdalena, Dylan Jayatilaka, Mark A. Spackman, Alison J. Edwards, Paulina M. Dominiak, Krzysztof Woźniak, Eiji Nishibori, Kunihisa Sugimoto y 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 completoRuth, Paul Niklas, Regine Herbst-Irmer y Dietmar Stalke. "Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions". IUCrJ 9, n.º 2 (26 de febrero de 2022): 286–97. http://dx.doi.org/10.1107/s2052252522001385.
Texto completoSATO, Hiroyasu y Akihito YAMANO. "An Overview and Examples for Hirshfeld Atom Refinement". Nihon Kessho Gakkaishi 61, n.º 2 (31 de mayo de 2019): 130–35. http://dx.doi.org/10.5940/jcrsj.61.130.
Texto completoChodkiewicz, Michał, Magdalena Woińska, Sylwia Pawlędzio, Leonid Patrikeev y 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 completoLübben, Jens, Christian Volkmann, Simon Grabowsky, Alison Edwards, Wolfgang Morgenroth, Francesca P. A. Fabbiani, George M. Sheldrick y 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 mayo de 2014): 309–16. http://dx.doi.org/10.1107/s2053273314010626.
Texto completoDittrich, B., J. J. McKinnon y 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 noviembre de 2008): 750–59. http://dx.doi.org/10.1107/s0108768108032163.
Texto completoMalaspina, Lorraine A., Alessandro Genoni y 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 completoKrupp, Anna, Eva Rebecca Barth, Rana Seymen y 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 completoWoińska, Magdalena, Michał L. Chodkiewicz y 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 completoMalaspina, L. A., R. Sankolli, F. Kleemiss, E. Wieduwilt, A. Genoni y 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 completoPawlędzio, Sylwia, Maura Malinska, Magdalena Woińska, Jakub Wojciechowski, Lorraine Andrade Malaspina, Florian Kleemiss, Simon Grabowsky y Krzysztof Woźniak. "Relativistic Hirshfeld atom refinement of an organo-gold(I) compound". IUCrJ 8, n.º 4 (26 de mayo de 2021): 608–20. http://dx.doi.org/10.1107/s2052252521004541.
Texto completoJha, Kunal Kumar, Barbara Gruza, Prashant Kumar, Michal Leszek Chodkiewicz y 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 completoMalaspina, Lorraine A., Alessandro Genoni, Dylan Jayatilaka, Michael J. Turner, Kunihisa Sugimoto, Eiji Nishibori y 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 completoPuschmann, Horst y 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 completoChodkiewicz, Michał, Leonid Patrikeev, Sylwia Pawlędzio y Krzysztof Woźniak. "Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors". IUCrJ 11, n.º 2 (1 de marzo de 2024): 249–59. http://dx.doi.org/10.1107/s2052252524001507.
Texto completoWanat, Monika, Maura Malinska, Anna A. Hoser y Krzysztof Woźniak. "Further Validation of Quantum Crystallography Approaches". Molecules 26, n.º 12 (18 de junio de 2021): 3730. http://dx.doi.org/10.3390/molecules26123730.
Texto completoKöhler, Christian, Jens Lübben, Lennard Krause, Christina Hoffmann, Regine Herbst-Irmer y 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 mayo de 2019): 434–41. http://dx.doi.org/10.1107/s2052520619004517.
Texto completoWoinska, Magdalena, Simon Grabowsky, Paulina M. Dominiak, Krzysztof Wozniak y 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 completoPalme, Paul R., Richard Goddard, Markus Leutzsch, Adrian Richter, Peter Imming y Rüdiger W. Seidel. "Structural Elucidation of the Triethylammonium Betaine of Squaric Acid". Molbank 2023, n.º 4 (16 de octubre de 2023): M1737. http://dx.doi.org/10.3390/m1737.
Texto completoTaffoureau, Baptiste, Isabelle Gillaizeau, Pascal Retailleau y Cyril Nicolas. "2,3,5-Tri-O-benzyl-d-xylofuranose". Molbank 2022, n.º 2 (7 de junio de 2022): M1382. http://dx.doi.org/10.3390/m1382.
Texto completoBoeré, 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 febrero de 2023): 293. http://dx.doi.org/10.3390/cryst13020293.
Texto completoChęcińska, Lilianna, Wolfgang Morgenroth, Carsten Paulmann, Dylan Jayatilaka y 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 completoKirchhoff, Jan-Lukas, Lukas Brieger y 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 enero de 2022): 130–34. http://dx.doi.org/10.1107/s2056989021013645.
Texto completoPal, Rumpa, Christian Jelsch, Koichi Momma y 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 marzo de 2022): 231–46. http://dx.doi.org/10.1107/s2052520622001457.
Texto completoPawlędzio, Sylwia, Maura Malinska, Florian Kleemiss, Simon Grabowsky y 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 completoBučinský, Lukáš, Dylan Jayatilaka y 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 completoFugel, 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 enero de 2018): 32–44. http://dx.doi.org/10.1107/s2052252517015548.
Texto completoDavidson, Max L., Simon Grabowsky y 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 mayo de 2022): 312–32. http://dx.doi.org/10.1107/s2052520622004097.
Texto completoLee, Jung-Seop, Matthias Zeller, Shrikant Dashrath Warkad y Satish Balasaheb Nimse. "Synthesis, Characterization, and Crystal Structure of N-(3-nitrophenyl)cinnamamide". Crystals 9, n.º 11 (15 de noviembre de 2019): 599. http://dx.doi.org/10.3390/cryst9110599.
Texto completoCapelli, Silvia C., Hans-Beat Bürgi, Sax A. Mason y Dylan Jayatilaka. "Glycyl-L-alanine: a multi-temperature neutron study". Acta Crystallographica Section C Structural Chemistry 70, n.º 10 (28 de septiembre de 2014): 949–52. http://dx.doi.org/10.1107/s2053229614019809.
Texto completoWozniak, Krzysztof, Michal Chodkiewicz, Roman Gajda, Vitali B. Prakapenka y 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 julio de 2023): a189. http://dx.doi.org/10.1107/s2053273323098108.
Texto completoWoźniak, K., M. Chodkiewicz, R. Gajda, V. B. Prakapenka y 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 completoFaroque, Muhammad Umer, Sajida Noureen, Maqsood Ahmed y 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 enero de 2018): 100–107. http://dx.doi.org/10.1107/s2053229617017788.
Texto completoSanjuan-Szklarz, W. Fabiola, Magdalena Woińska, Sławomir Domagała, Paulina M. Dominiak, Simon Grabowsky, Dylan Jayatilaka, Matthias Gutmann y 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 completoMalinska, Maura y 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 mayo de 2016): 770–79. http://dx.doi.org/10.1107/s2059798316006355.
Texto completoParsons, Simon, Trixie Wagner, Oliver Presly, Peter A. Wood y Richard I. Cooper. "Applications of leverage analysis in structure refinement". Journal of Applied Crystallography 45, n.º 3 (16 de mayo de 2012): 417–29. http://dx.doi.org/10.1107/s0021889812015191.
Texto completoWoinska, Magdalena, Monika Wanat, Przemyslaw Taciak, Tomasz Pawinski, Wladek Minor y 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 julio de 2019): 868–83. http://dx.doi.org/10.1107/s2052252519007358.
Texto completoBergmann, Justin, Max Davidson, Esko Oksanen, Ulf Ryde y Dylan Jayatilaka. "fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins". IUCrJ 7, n.º 2 (17 de enero de 2020): 158–65. http://dx.doi.org/10.1107/s2052252519015975.
Texto completoSovago, Ioana, Matthias J. Gutmann, Hans Martin Senn, Lynne H. Thomas, Chick C. Wilson y 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 enero de 2016): 39–50. http://dx.doi.org/10.1107/s2052520615019538.
Texto completoWanat, Monika, Maura Malinska, Matthias J. Gutmann, Richard I. Cooper y 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 enero de 2021): 41–53. http://dx.doi.org/10.1107/s2052520620014936.
Texto completoWojtulewski, Sławomir, Jakub Wladyslaw Strawa, Michal Tomczyk, Magdalena Gawel y 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 noviembre de 2020): 957–66. http://dx.doi.org/10.1107/s2052520620012196.
Texto completoFaroque, Muhammad Umer, Sajida Noureen, Shafaat Hussain Mirza, Muhammad Nawaz Tahir y 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 enero de 2019): 46–53. http://dx.doi.org/10.1107/s2053229618017060.
Texto completoPawlędzio, S., M. Malinska, F. Kleemiss, S. Grabowsky y 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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