Pickard CJ - Search Results

1

Weak Intermolecular CH···N Hydrogen Bonding: Determination of ¹³CH-¹⁵N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations.

Webber AL, Yates JR, Zilka M, Sturniolo S, Uldry AC, Corlett EK, Pickard CJ, Pérez-Torralba M, Angeles Garcia M, Santa Maria D, Claramunt RM, Brown SP. Webber AL, et al. Among authors: pickard cj. J Phys Chem A. 2020 Jan 23;124(3):560-572. doi: 10.1021/acs.jpca.9b10726. Epub 2020 Jan 9. J Phys Chem A. 2020. PMID: 31880451 Free article.

2

An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy.

Yates JR, Pham TN, Pickard CJ, Mauri F, Amado AM, Gil AM, Brown SP. Yates JR, et al. Among authors: pickard cj. J Am Chem Soc. 2005 Jul 27;127(29):10216-20. doi: 10.1021/ja051019a. J Am Chem Soc. 2005. PMID: 16028932

3

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

4

NMR crystallography of oxybuprocaine hydrochloride, Modification II degrees.

Harris RK, Cadars S, Emsley L, Yates JR, Pickard CJ, Jetti RK, Griesser UJ. Harris RK, et al. Among authors: pickard cj. Phys Chem Chem Phys. 2007 Jan 21;9(3):360-8. doi: 10.1039/b614318k. Epub 2006 Nov 24. Phys Chem Chem Phys. 2007. PMID: 17199152

5

A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems.

Joyce SA, Yates JR, Pickard CJ, Mauri F. Joyce SA, et al. Among authors: pickard cj. J Chem Phys. 2007 Nov 28;127(20):204107. doi: 10.1063/1.2801984. J Chem Phys. 2007. PMID: 18052419

6

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.

7

Quantifying weak hydrogen bonding in uracil and 4-cyano-4'-ethynylbiphenyl: a combined computational and experimental investigation of NMR chemical shifts in the solid state.

Uldry AC, Griffin JM, Yates JR, Pérez-Torralba M, María MD, Webber AL, Beaumont ML, Samoson A, Claramunt RM, Pickard CJ, Brown SP. Uldry AC, et al. Among authors: pickard cj. J Am Chem Soc. 2008 Jan 23;130(3):945-54. doi: 10.1021/ja075892i. Epub 2008 Jan 1. J Am Chem Soc. 2008. PMID: 18166050

8

Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state.

Joyce SA, Yates JR, Pickard CJ, Brown SP. Joyce SA, et al. Among authors: pickard cj. J Am Chem Soc. 2008 Sep 24;130(38):12663-70. doi: 10.1021/ja800419m. Epub 2008 Aug 26. J Am Chem Soc. 2008. PMID: 18729362

9

Probing heteronuclear (15)N-(17)O and (13)C-(17)O connectivities and proximities by solid-state NMR spectroscopy.

Hung I, Uldry AC, Becker-Baldus J, Webber AL, Wong A, Smith ME, Joyce SA, Yates JR, Pickard CJ, Dupree R, Brown SP. Hung I, et al. Among authors: pickard cj. J Am Chem Soc. 2009 Feb 11;131(5):1820-34. doi: 10.1021/ja805898d. J Am Chem Soc. 2009. PMID: 19138069

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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