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