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Page 1
X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review.
Davidson ML, Grabowsky S, Jayatilaka D. Davidson ML, et al. Among authors: jayatilaka d. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2022 Jun 1;78(Pt 3 Pt 1):312-332. doi: 10.1107/S2052520622004097. Epub 2022 May 31. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2022. PMID: 35695105 Review.
Hirshfeld atom refinement.
Capelli SC, Bürgi HB, Dittrich B, Grabowsky S, Jayatilaka D. Capelli SC, et al. Among authors: jayatilaka d. IUCrJ. 2014 Aug 29;1(Pt 5):361-79. doi: 10.1107/S2052252514014845. eCollection 2014 Sep 1. IUCrJ. 2014. PMID: 25295177 Free PMC article.
Quantum Crystallography: Current Developments and Future Perspectives.
Genoni A, Bučinský L, Claiser N, Contreras-García J, Dittrich B, Dominiak PM, Espinosa E, Gatti C, Giannozzi P, Gillet JM, Jayatilaka D, Macchi P, Madsen AØ, Massa L, Matta CF, Merz KM Jr, Nakashima PNH, Ott H, Ryde U, Schwarz K, Sierka M, Grabowsky S. Genoni A, et al. Among authors: jayatilaka d. Chemistry. 2018 Aug 1;24(43):10881-10905. doi: 10.1002/chem.201705952. Epub 2018 Jul 13. Chemistry. 2018. PMID: 29488652
Accurate crystal structures and chemical properties from NoSpherA2.
Kleemiss F, Dolomanov OV, Bodensteiner M, Peyerimhoff N, Midgley L, Bourhis LJ, Genoni A, Malaspina LA, Jayatilaka D, Spencer JL, White F, Grundkötter-Stock B, Steinhauer S, Lentz D, Puschmann H, Grabowsky S. Kleemiss F, et al. Among authors: jayatilaka d. Chem Sci. 2020 Nov 9;12(5):1675-1692. doi: 10.1039/d0sc05526c. Chem Sci. 2020. PMID: 34163928 Free PMC article.
Similarities and Differences between Crystal and Enzyme Environmental Effects on the Electron Density of Drug Molecules.
Kleemiss F, Wieduwilt EK, Hupf E, Shi MW, Stewart SG, Jayatilaka D, Turner MJ, Sugimoto K, Nishibori E, Schirmeister T, Schmidt TC, Engels B, Grabowsky S. Kleemiss F, et al. Among authors: jayatilaka d. Chemistry. 2021 Feb 15;27(10):3407-3419. doi: 10.1002/chem.202003978. Epub 2021 Jan 14. Chemistry. 2021. PMID: 33090581 Free PMC article.
65 results