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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: malaspina la. Chem Sci. 2020 Nov 9;12(5):1675-1692. doi: 10.1039/d0sc05526c. Chem Sci. 2020. PMID: 34163928 Free PMC article.
Chemical Bonding in Polarised Push-Pull Ethylenes.
Yanai H, Suzuki T, Kleemiss F, Fukaya H, Dobashi Y, Malaspina LA, Grabowsky S, Matsumoto T. Yanai H, et al. Among authors: malaspina la. Angew Chem Int Ed Engl. 2019 Jun 24;58(26):8839-8844. doi: 10.1002/anie.201904176. Epub 2019 May 24. Angew Chem Int Ed Engl. 2019. PMID: 31025431
Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
Malaspina LA, Wieduwilt EK, Bergmann J, Kleemiss F, Meyer B, Ruiz-López MF, Pal R, Hupf E, Beckmann J, Piltz RO, Edwards AJ, Grabowsky S, Genoni A. Malaspina LA, et al. J Phys Chem Lett. 2019 Nov 21;10(22):6973-6982. doi: 10.1021/acs.jpclett.9b02646. Epub 2019 Oct 30. J Phys Chem Lett. 2019. PMID: 31633355
Proximity Enforced Agostic Interactions Involving Closed-Shell Coinage Metal Ions.
Hupf E, Malaspina LA, Holsten S, Kleemiss F, Edwards AJ, Price JR, Kozich V, Heyne K, Mebs S, Grabowsky S, Beckmann J. Hupf E, et al. Among authors: malaspina la. Inorg Chem. 2019 Dec 16;58(24):16372-16378. doi: 10.1021/acs.inorgchem.9b01845. Epub 2019 Nov 20. Inorg Chem. 2019. PMID: 31747261
Sila-Ibuprofen.
Kleemiss F, Justies A, Duvinage D, Watermann P, Ehrke E, Sugimoto K, Fugel M, Malaspina LA, Dittmer A, Kleemiss T, Puylaert P, King NR, Staubitz A, Tzschentke TM, Dringen R, Grabowsky S, Beckmann J. Kleemiss F, et al. Among authors: malaspina la. J Med Chem. 2020 Nov 12;63(21):12614-12622. doi: 10.1021/acs.jmedchem.0c00813. Epub 2020 Oct 26. J Med Chem. 2020. PMID: 32931274
The advanced treatment of hydrogen bonding in quantum crystallography.
Malaspina LA, Genoni A, Jayatilaka D, Turner MJ, Sugimoto K, Nishibori E, Grabowsky S. Malaspina LA, et al. J Appl Crystallogr. 2021 Apr 16;54(Pt 3):718-729. doi: 10.1107/S1600576721001126. eCollection 2021 Jun 1. J Appl Crystallogr. 2021. PMID: 34188611 Free PMC article.
lamaGOET: an interface for quantum crystallography.
Malaspina LA, Genoni A, Grabowsky S. Malaspina LA, et al. J Appl Crystallogr. 2021 Apr 16;54(Pt 3):987-995. doi: 10.1107/S1600576721002545. eCollection 2021 Jun 1. J Appl Crystallogr. 2021. PMID: 34188618 Free PMC article.
25 results