Gillet JM - Search Results

1

N-representable one-electron reduced density matrix reconstruction with frozen core electrons.

Yu S, Gillet JM. Yu S, et al. Among authors: gillet jm. Acta Crystallogr A Found Adv. 2024 May 1;80(Pt 3):249-257. doi: 10.1107/S2053273324001645. Epub 2024 Mar 21. Acta Crystallogr A Found Adv. 2024. PMID: 38511634 Free PMC article.

2

5-Fluoro-1,2,3-triazole motif in peptides and its electronic properties.

Laxio Arenas J, Retailleau P, Gillet JM, Ghermani NE, Ongeri S, Crousse B. Laxio Arenas J, et al. Among authors: gillet jm. Org Biomol Chem. 2022 Nov 9;20(43):8410-8414. doi: 10.1039/d2ob01716d. Org Biomol Chem. 2022. PMID: 36263672

3

Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO₃ perovskite.

Kibalin I, Voufack AB, Souhassou M, Gillon B, Gillet JM, Claiser N, Gukasov A, Porcher F, Lecomte C. Kibalin I, et al. Among authors: gillet jm. Acta Crystallogr A Found Adv. 2021 Mar 1;77(Pt 2):96-104. doi: 10.1107/S205327332001637X. Epub 2021 Feb 2. Acta Crystallogr A Found Adv. 2021. PMID: 33646195

4

Inferring the one-electron reduced density matrix of molecular crystals from experimental data sets through semidefinite programming.

De Bruyne B, Gillet JM. De Bruyne B, et al. Among authors: gillet jm. Acta Crystallogr A Found Adv. 2020 Jan 1;76(Pt 1):1-6. doi: 10.1107/S2053273319015870. Epub 2020 Jan 1. Acta Crystallogr A Found Adv. 2020. PMID: 31908344

5

Spin resolved electron density study of YTiO₃ in its ferromagnetic phase: signature of orbital ordering.

Voufack AB, Kibalin I, Yan Z, Claiser N, Gueddida S, Gillon B, Porcher F, Gukasov A, Sugimoto K, Lecomte C, Dahaoui S, Gillet JM, Souhassou M. Voufack AB, et al. Among authors: gillet jm. IUCrJ. 2019 Aug 2;6(Pt 5):884-894. doi: 10.1107/S2052252519009230. eCollection 2019 Sep 1. IUCrJ. 2019. PMID: 31576221 Free PMC article.

6

Experimental and theoretical insights of functionalized hexavanadates on Na⁺/K⁺-ATPase activity; molecular interaction field, ab initio calculations and in vitro assays.

Bošnjaković-Pavlović N, Xu X, Krstić D, Gillet JM, Wei Y, Wu P, Čolović M, Spasojević-de Biré A. Bošnjaković-Pavlović N, et al. Among authors: gillet jm. J Inorg Biochem. 2019 Sep;198:110720. doi: 10.1016/j.jinorgbio.2019.110720. Epub 2019 May 16. J Inorg Biochem. 2019. PMID: 31150927

7

Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO₃ using magnetic structure factors and magnetic Compton profiles data.

Gueddida S, Yan Z, Kibalin I, Voufack AB, Claiser N, Souhassou M, Lecomte C, Gillon B, Gillet JM. Gueddida S, et al. Among authors: gillet jm. J Chem Phys. 2018 Apr 28;148(16):164106. doi: 10.1063/1.5022770. J Chem Phys. 2018. PMID: 29716230

8

Development of a joint refinement model for the spin-resolved one-electron reduced density matrix using different data sets.

Gueddida S, Yan Z, Gillet JM. Gueddida S, et al. Among authors: gillet jm. Acta Crystallogr A Found Adv. 2018 Mar 1;74(Pt 2):131-142. doi: 10.1107/S2053273318000384. Epub 2018 Mar 1. Acta Crystallogr A Found Adv. 2018. PMID: 29493542

9

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: gillet jm. Chemistry. 2018 Aug 1;24(43):10881-10905. doi: 10.1002/chem.201705952. Epub 2018 Jul 13. Chemistry. 2018. PMID: 29488652

10

Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na⁺/K⁺-ATPase: A combined ³¹P NMR study, ab initio calculations and crystallographic analysis.

Bošnjaković-Pavlović N, Bajuk-Bogdanović D, Zakrzewska J, Yan Z, Holclajtner-Antunović I, Gillet JM, Spasojević-de Biré A. Bošnjaković-Pavlović N, et al. Among authors: gillet jm. J Inorg Biochem. 2017 Nov;176:90-99. doi: 10.1016/j.jinorgbio.2017.08.014. Epub 2017 Aug 26. J Inorg Biochem. 2017. PMID: 28869855

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