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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: genoni a. Chem Sci. 2020 Nov 9;12(5):1675-1692. doi: 10.1039/d0sc05526c. Chem Sci. 2020. PMID: 34163928 Free PMC article.
Quantum crystallography.
Grabowsky S, Genoni A, Bürgi HB. Grabowsky S, et al. Among authors: genoni a. Chem Sci. 2017 Jun 1;8(6):4159-4176. doi: 10.1039/c6sc05504d. Epub 2017 Mar 27. Chem Sci. 2017. PMID: 28878872 Free PMC article. Review.
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. Chemistry. 2018 Aug 1;24(43):10881-10905. doi: 10.1002/chem.201705952. Epub 2018 Jul 13. Chemistry. 2018. PMID: 29488652
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. Among authors: genoni a. 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
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. Among authors: genoni a. 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. Among authors: genoni a. 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.
103 results