Pickard CJ - Search Results

1

Synthesis, crystal structure, and solid-state NMR investigations of heteronuclear zn/co coordination networks--a comparative study.

Viswanath Kuttatheyil A, Lässig D, Lincke J, Kobalz M, Baias M, König K, Hofmann J, Krautscheid H, Pickard CJ, Haase J, Bertmer M. Viswanath Kuttatheyil A, et al. Among authors: pickard cj. Inorg Chem. 2013 Apr 15;52(8):4431-42. doi: 10.1021/ic302643w. Epub 2013 Apr 1. Inorg Chem. 2013. PMID: 23544767 Free article.

2

Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR.

Mathew R, Uchman KA, Gkoura L, Pickard CJ, Baias M. Mathew R, et al. Among authors: pickard cj. Magn Reson Chem. 2020 Nov;58(11):1018-1025. doi: 10.1002/mrc.4987. Epub 2020 Jan 21. Magn Reson Chem. 2020. PMID: 31900955

3

95Mo solid-state nuclear magnetic resonance spectroscopy and quantum simulations: synergetic tools for the study of molybdenum cluster materials.

Cuny J, Cordier S, Perrin C, Pickard CJ, Delevoye L, Trébosc J, Gan Z, Le Pollès L, Gautier R. Cuny J, et al. Among authors: pickard cj. Inorg Chem. 2013 Jan 18;52(2):617-27. doi: 10.1021/ic301648s. Epub 2012 Dec 28. Inorg Chem. 2013. PMID: 23273147

4

Covalency is Frustrating: La₂Sn₂O₇ and the Nature of Bonding in Pyrochlores under High Pressure-Temperature Conditions.

Childs C, Lawler KV, Hector AL, Petitgirard S, Noked O, Smith JS, Daisenberger D, Bezacier L, Jura M, Pickard CJ, Salamat A. Childs C, et al. Among authors: pickard cj. Inorg Chem. 2018 Dec 17;57(24):15051-15061. doi: 10.1021/acs.inorgchem.8b01419. Epub 2018 Jul 2. Inorg Chem. 2018. PMID: 29963857 Free article.

5

Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid.

Gervais C, Profeta M, Lafond V, Bonhomme C, Azaïs T, Mutin H, Pickard CJ, Mauri F, Babonneau F. Gervais C, et al. Among authors: pickard cj. Magn Reson Chem. 2004 May;42(5):445-52. doi: 10.1002/mrc.1360. Magn Reson Chem. 2004. PMID: 15095380

6

Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO₂H.

Goto Y, Tassel C, Noda Y, Hernandez O, Pickard CJ, Green MA, Sakaebe H, Taguchi N, Uchimoto Y, Kobayashi Y, Kageyama H. Goto Y, et al. Among authors: pickard cj. Inorg Chem. 2017 May 1;56(9):4840-4845. doi: 10.1021/acs.inorgchem.6b02834. Epub 2017 Apr 11. Inorg Chem. 2017. PMID: 28398729

7

A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of l-tyrosine.

Smalley CJH, Hoskyns HE, Hughes CE, Johnstone DN, Willhammar T, Young MT, Pickard CJ, Logsdail AJ, Midgley PA, Harris KDM. Smalley CJH, et al. Among authors: pickard cj. Chem Sci. 2022 Mar 30;13(18):5277-5288. doi: 10.1039/d1sc06467c. eCollection 2022 May 11. Chem Sci. 2022. PMID: 35655549 Free PMC article.

8

Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.

Harris RK, Ghi PY, Hammond RB, Ma CY, Roberts KJ, Yates JR, Pickard CJ. Harris RK, et al. Among authors: pickard cj. Magn Reson Chem. 2006 Mar;44(3):325-33. doi: 10.1002/mrc.1779. Magn Reson Chem. 2006. PMID: 16477682

9

Chemical shift computations on a crystallographic basis: some reflections and comments.

Harris RK, Hodgkinson P, Pickard CJ, Yates JR, Zorin V. Harris RK, et al. Among authors: pickard cj. Magn Reson Chem. 2007 Dec;45 Suppl 1:S174-86. doi: 10.1002/mrc.2132. Magn Reson Chem. 2007. PMID: 18157842 Review.

10

A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen.

Yates JR, Dobbins SE, Pickard CJ, Mauri F, Ghi PY, Harris RK. Yates JR, et al. Among authors: pickard cj. Phys Chem Chem Phys. 2005 Apr 7;7(7):1402-7. doi: 10.1039/b500674k. Phys Chem Chem Phys. 2005. PMID: 19787961

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