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Journal Article
Rahman, Mohammed, Dannatt, Hugh R. W., Blundell, Charles D., Hughes, Leslie P., Blade, Helen, Carson, Jake, Tatman, Ben P., Johnston, Steven T. and Brown, Steven P. (2024) Polymorph identification for flexible molecules : linear regression analysis of experimental and calculated solution- and solid-state NMR data. The Journal of Physical Chemistry A . doi:10.1021/acs.jpca.3c07732 ISSN 1089-5639. (In Press)
Tatman, Ben, Modha, Haritos and Brown, Steven P. (2023) Comparison of methods for 14N-1H recoupling in 14N-1H HMQC MAS NMR. Journal of Magnetic Resonance, 352 . 107459. doi:10.1016/j.jmr.2023.107459 ISSN 1090-7807.
Rehman, Zainab, Franks, W. Trent, Nguyen, Bao, Schmidt, Heather Frericks, Scrivens, Garry and Brown, Steven P. (2023) Discovering the solid-state secrets of Lorlatinib by NMR crystallography : to hydrogen bond or not to hydrogen bond. Journal of Pharmaceutical Sciences, 112 (7). pp. 1915-1928. doi:10.1016/j.xphs.2023.02.022 ISSN 0022-3549.
Tatman, Ben P., Franks, W. Trent, Brown, Steven P. and Lewandowski, Jรณzef R. (2023) Nuclear spin diffusion under fast magic-angle spinning in solid-state NMR. The Journal of Chemical Physics, 158 (18). 184201 . doi:10.1063/5.0142201 ISSN 0021-9606.
Szell, Patrick M. J., Rehman, Zainab, Tatman, Ben P., Hughes, Leslie P., Blade, Helen and Brown, Steven P. (2023) Exploring the potential of multinuclear solidโstate 1H, 13C, and 35Cl magnetic resonance to characterize static and dynamic disorder in pharmaceutical hydrochlorides. ChemPhysChem, 24 (3). e202200558. doi:10.1002/cphc.202200558 ISSN 1439-4235.
Alruwaili, Awatif, Rashid, Goran M. M., Sodrรฉ, Victoria, Mason, James, Rehman, Zainab, Menakath, Anjali K., Cheung, David L., Brown, Steven P. and Bugg, Timothy D. H. (2023) Elucidation of microbial lignin degradation pathways using synthetic isotope-labelled lignin. RSC Chemical Biology, 4 (1). pp. 47-55. doi:10.1039/d2cb00173j ISSN 2633-0679.
Yu, Li, Yoshimi, Yoshihisa, Cresswell, Rosalie, Wightman, Raymond, Lyczakowski, Jan J., Wilson, Louis F. L., Ishida, Konan, Stott, Katherine, Yu, Xiaolan, Charalambous, Stephan, Wurman-Rodrich, Joel, Terrett, Oliver M., Brown, Steven P., Dupree, Ray, Temple, Henry, Krogh, Kristian B. R. M. and Dupree, Paul (2022) Eudicot primary cell wall glucomannan is related in synthesis, structure and function to xyloglucan. The Plant Cell, 34 (11). pp. 4600-4622. doi:10.1093/plcell/koac238 ISSN 1532-298X.
Tognetti, Jacqueline, Franks, W. Trent, Lewandowski, Jรณzef Romuald and Brown, Steven P. (2022) Optimisation of 1H PMLG homonuclear decoupling at 60 kHz MAS to enable 15N-1H through-bond heteronuclear correlation solid-state NMR spectroscopy. Physical Chemistry Chemical Physics, 24 (34). pp. 20258-20273. doi:10.1039/D2CP01041K ISSN 1463-9076.
Al-Ani, Aneesa J., Szell, Patrick M. J., Rehman, Zainab, Blade, Helen, Wheatcroft, Helen P., Hughes, Leslie P., Brown, Steven P. and Wilson, Chick C. (2022) Combining X-ray and NMR crystallography to explore the crystallographic disorder in salbutamol oxalate. Crystal Growth & Design, 22 (8). pp. 4696-4707. doi:10.1021/acs.cgd.1c01093 ISSN 1528-7483.
Raval, Parth, Trรฉbosc, Julien, Pawlak, Tomasz, Nishiyama, Yusuke, Brown, Steven P. and Reddy, G. N. Manjunatha (2022) Combining heteronuclear correlation NMR with spin-diffusion to detect relayed ClโHโH and NโHโH proximities in molecular solids. Solid State Nuclear Magnetic Resonance, 120 . 101808. doi:10.1016/j.ssnmr.2022.101808 ISSN 0926-2040.
Szell, Patrick M. J., Nilsson Lill, Sten O., Blade, Helen, Brown, Steven P. and Hughes, Leslie P. (2021) A toolbox for improving the workflow of NMR crystallography. Solid State Nuclear Magnetic Resonance, 116 . 101761. doi:10.1016/j.ssnmr.2021.101761 ISSN 0926-2040.
Cresswell, Rosalie, Dupree, Ray, Brown, Steven P., Pereira, Caroline S., Skaf, Munir S., Sorieul, Mathias, Dupree, Paul and Hill, Stefan (2021) Importance of water in maintaining softwood secondary cell wall nanostructure. Biomacromolecules, 22 (11). pp. 4669-4680. doi:10.1021/acs.biomac.1c00937 ISSN 1525-7797.
Szell, Patrick M. J., Lewandowski, Jรณzef R., Blade, Helen, Hughes, Leslie P., Nilsson Lill, Sten O. and Brown, Steven P. (2021) Taming the dynamics in a pharmaceutical by cocrystallization : investigating the impact of the coformer by solid-state NMR. CrystEngComm, 23 (39). pp. 6859-6870. doi:10.1039/D1CE01084K ISSN 1466-8033.
Iuga, Dinu, Corlett, Emily K. and Brown, Steven P. (2021) 35 Cl โ 1 H heteronuclear correlation MAS NMR experiments for probing pharmaceutical salts. Magnetic Resonance in Chemistry, 59 (9-10). pp. 1089-1100. doi:10.1002/mrc.5188 ISSN 0749-1581.
Pawlak, Tomasz, Sudgen, Isaac, Bujacz, Grzegorz, Iuga, Dinu, Brown, Steven P. and Potrzebowski, Marek J. (2021) Synergy of solid-state NMR, single-crystal X-ray diffraction, and crystal structure prediction methods : a case study of teriflunomide (TFM). Crystal Growth & Design, 21 (6). pp. 3328-3343. doi:10.1021/acs.cgd.1c00123 ISSN 1528-7483.
Jagannath, Aarti, Varga, Norbert, Dallmann, Robert, Rando, Gianpaolo, Gosselin, Pauline, Ebrahimjee, Farid, Taylor, Lewis, Mosneagu, Dragos, Stefaniak, Jakub, Walsh, Steven et al.
(2021)
Adenosine integrates light and sleep signalling for the regulation of circadian timing in mice.
Nature Communications, 12
(1).
2113.
doi:10.1038/s41467-021-22179-z
ISSN 2041-1723.
Szell, Patrick M. J., Brown, Steven P., Hughes, Leslie Peter, Blade, Helen and Nilsson Lill, Sten O. (2020) A curious case of dynamic disorder in pyrrolidine rings elucidated by NMR crystallography. Chemical Communications, 56 (90). pp. 14039-14042. doi:10.1039/D0CC05236A ISSN 1359-7345.
Corlett, Emily K., Blade, Helen, Hughes, Leslie P., Sidebottom, Philip J., Walker, David, Walton, Richard I. and Brown, Steven P. (2020) 5-amino-2-methylpyridinium hydrogen fumarate : an XRD and NMR crystallography analysis. Magnetic Resonance in Chemistry, 58 (11). pp. 1026-1035. doi:10.1002/mrc.5021 ISSN 0749-1581.
Page, Samuel J., Gallo, Angelo, Brown, Steven P., Lewandowski, Jรณzef R., Hanna, John V. and Franks, W. Trent (2020) Simultaneous MQMAS NMR experiments for two half-integer quadrupolar nuclei. Journal of Magnetic Resonance, 320 . 106831. doi:10.1016/j.jmr.2020.106831 ISSN 1090-7807.
Blade, Helen, Blundell, Charles D., Brown, Steven P., Carson, Jake, Dannatt, Hugh R. W., Hughes, Leslie P. and Menakath, Anjali K. (2020) Conformations in solution and in solid-state polymorphs : correlating experimental and calculated nuclear magnetic resonance chemical shifts for tolfenamic acid. The Journal of Physical Chemistry A, 124 (43). pp. 8959-8977. doi:10.1021/acs.jpca.0c07000 ISSN 1089-5639.
Crosland, James M, Corlett, Emily K., Scapens, Dave, Guillou, Nathalie, Brown, Steven P. and Walton, Richard I. (2020) Isolated zirconium centres captured from aqueous solution : the structure of zirconium mandelate revealed from NMR crystallography. Chemical Communications, 56 (7). pp. 10159-10162. doi:10.1039/D0CC03647A ISSN 1359-7345.
Reddy, G. N. Manjunatha, Peters, Gretchen Marie, Tatman, Ben, Rajan, Teena S., Kock, Si Min, Zhang, Jing, Frenguelli, Bruno G., Davis, Jeffery T., Marsh, Andrew and Brown, Steven P. (2020) Magic-angle spinning NMR spectroscopy provides insight into the impact of small molecule uptake by G-quartet hydrogels. Materials Advances, 1 (7). pp. 2236-2247. doi:10.1039/D0MA00475H ISSN 2633-5409.
Grรผne, Marvin, Luxenhofer, Robert, Iuga, Dinu, Brown, Steven P. and Pรถppler, Ann-Christin (2020) 14N-1H HMQC solid-state NMR as a powerful tool to study amorphous formulations โ an exemplary study of paclitaxel loaded polymer micelles. Journal of Materials Chemistry B, 8 (31). pp. 6827-6836. doi:10.1039/D0TB00614A ISSN 2050-750X.
Corlett, Emily K., Blade, Helen, Hughes, Leslie P., Sidebottom, Philip J., Walker, David, Walton, Richard I. and Brown, Steven P. (2020) Investigating discrepancies between experimental solid-state NMR and GIPAW calculation : N=CโN13C and OHโฏO1H chemical shifts in pyridinium fumarates and their cocrystals. Solid State Nuclear Magnetic Resonance, 108 . 101662. doi:10.1016/j.ssnmr.2020.101662 ISSN 0926-2040.
Mann, Sarah K., Brown, Steven P. and MacFarlane, Douglas R. (2020) Structure effects on the ionicity of protic ionic liquids. ChemPhysChem, 21 (13). pp. 1444-1454. doi:10.1002/cphc.202000242 ISSN 1439-4235.
Mann, Sarah K., Devgan, Mohit K., Franks, W. Trent, Huband, Steven, Chan, Chi Long, Griffith, Jeraime, Pugh, David, Brooks, Nicholas J., Welton, Tom, Pham, Tran N., McQueen, Lisa L., Lewandowski, Jรณzef R. and Brown, Steven P. (2020) MAS NMR investigation of molecular order in an ionic liquid crystal. Journal of Physical Chemistry B, 124 (24). pp. 4975-4988. doi:10.1021/acs.jpcb.0c02328 ISSN 1520-6106.
Mann, Sarah K., Pham, Tran N., McQueen, Lisa L., Lewandowski, Jรณzef R. and Brown, Steven P. (2020) Revealing intermolecular hydrogen bonding structure and dynamics in a deep eutectic pharmaceutical by magic-angle spinning NMR spectroscopy. Molecular Pharmaceutics, 17 (2). pp. 622-631. doi:10.1021/acs.molpharmaceut.9b01075 ISSN 1543-8384.
Webber, Amy L., Yates, Jonathan R., Zilka, Miri, Sturniolo, Simone, Uldry, Anne-Christine, Corlett, Emily K., Pickard, Chris J., Pรฉrez-Torralba, Marta, Angeles Garcia, Maria, Santa Maria, Dolores, Claramunt, Rosa M. and Brown, Steven P. (2020) Weak intermolecular CHยทยทยทN hydrogen bonding : determination of 13CH-15N hydrogen-bond mediated J couplings by solid-state NMR spectroscopy and first-principles calculations. The Journal of Physical Chemistry A, 124 (3). pp. 560-572. doi:10.1021/acs.jpca.9b10726 ISSN 1089-5639.
Terrett, Oliver M., Lyczakowski, Jan J., Yu, Li, Iuga, Dinu, Franks, W. Trent, Brown, Steven P., Dupree, Ray and Dupree, Paul (2019) Molecular architecture of softwood revealed by solid-state NMR. Nature Communications, 10 (1). 4978. doi:10.1038/s41467-019-12979-9 ISSN 2041-1723.
Hasan, Muhammad, Patel, Dharmesh, Ellis, Natalie, Brown, Steven P., Lewandowski, Jรณzef R. and Dixon, Ann M. (2019) Modulation of transmembrane domain interactions in neu receptor tyrosine kinase by membrane fluidity and cholesterol. Journal of Membrane Biology, 252 . pp. 357-369. doi:10.1007/s00232-019-00075-4 ISSN 0022-2631.
Wang, Luning, Menakath, Anjali, Han, Fudong, Wang, Yi, Zavalij, Peter Y., Gaskell, Karen J., Borodin, Oleg, Iuga, Dinu, Brown, Steven P., Wang, Chunsheng, Xu, Kang and Eichhorn, Bryan W. (2019) Identifying the components of the solidโelectrolyte interphase in Li-ion batteries. Nature Chemistry, 11 (9). pp. 789-796. doi:10.1038/s41557-019-0304-z ISSN 1755-4330.
Corlett, Emily K., Blade, Helen, Hughes, Leslie P., Sidebottom, Philip J., Walker, David, Walton, Richard I. and Brown, Steven P. (2019) An XRD and NMR crystallographic investigation of the structure of 2,6-lutidinium hydrogen fumarate. CrystEngComm, 21 (22). 3502-3516 . doi:10.1039/C9CE00633H ISSN 1466-8033.
Zilka, Miri, Yates, Jonathan R. and Brown, Steven P. (2019) An NMR crystallography investigation of furosemide. Magnetic Resonance in Chemistry, 57 (5). pp. 191-199. doi:10.1002/mrc.4789 ISSN 0749-1581.
Venรขncio, Tiago, Oliveira, Lyege Magalhaes, Pawlak, Tomasz, Ellena, Javier, Boechat, Nubia and Brown, Steven P. (2019) The use of variable temperature 13 C solid-state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate. Magnetic Resonance in Chemistry, 57 (5). pp. 200-210. doi:10.1002/mrc.4790 ISSN 0749-1581.
Neniลกkis, Algirdas, Raฤkauskaitฤ, Dovilฤ, Shi, Qixun, Robertson, Aiden, Marsh, Andrew, Ulฤinas, Artลซras, Valiokas, Ramลซnas, Brown, Steven P., Warnmark, Kenneth and Orentas, Edvinas (2018) A tautoleptic approach to chiral hydrogen-bonded supramolecular tubular polymers with large cavity. Chemistry - A European Journal, 24 (53). pp. 14028-14033. doi:10.1002/chem.201803701 ISSN 0947-6539.
Tatton, Andrew S., Blade, Helen, Brown, Steven P., Hodgkinson, Paul, Hughes, Leslie P., Nilsson Lill, Sten and Yates, Jonathan R. (2018) Improving confidence in crystal structure solutions using NMR crystallography : the case of ฮฒ-piroxicam. Crystal Growth & Design, 18 (6). pp. 3339-3351. doi:10.1021/acs.cgd.8b00022 ISSN 1528-7483.
Arasaradnam, Ramesh P., Brown, Steven P., Forbes, Alastair, Fox, Mark R, Hungin, Pali, Kelman, Lawrence, Major, Giles, O'Connor, Michelle, Sanders, Dave S, Sinha, Rakesh, Smith, Stephen Charles, Thomas, Paul and Walters, Julian R F (2018) Guidelines for the investigation of chronic diarrhoea in adults : British Society of Gastroenterology, 3rd edition. Gut, 67 . pp. 1380-1399. doi:10.1136/gutjnl-2017-315909 ISSN 0017-5749.
Maruyoshi, Keisuke, Iuga, Dinu, Watts, Abigail E., Hughes, Colan E., Harris, Kenneth D. M. and Brown, Steven P. (2017) Assessing the detection limit of a minority solid-state form of a pharmaceutical by 1H double-quantum MAS NMR spectroscopy. Journal of Pharmaceutical Sciences, 106 (11). pp. 3372-3377. doi:10.1016/j.xphs.2017.07.014 ISSN 0022-3549.
Grantham, Nicholas J., Wurman-Rodrich, Joel, Terrett, Oliver M., Lyczakowski, Jan J., Stott, Katherine, Iuga, Dinu, Simmons, Thomas J., Durand-Tardif, Mylene, Brown, Steven P., Dupree, Ray, Busse-Wicher, Marta and Dupree, Paul (2017) An even pattern of xylan substitution is critical for interaction with cellulose in plant cell walls. Nature Plants, 3 (11). pp. 859-865. doi:10.1038/s41477-017-0030-8 ISSN 2055-026X.
Zilka, Miri, Dudenko, Dmytro V., Hughes, Colan E., Williams, P. Andrew, Sturniolo, Simone, Franks, W. Trent, Pickard, Chris J., Yates, Jonathan R., Harris, Kenneth D. M. and Brown, Steven P. (2017) Ab-initio random structure searching of organic molecular solids : assessment and validation against experimental data. Physical Chemistry Chemical Physics, 19 (38). 25949-25960 . doi:10.1039/C7CP04186A ISSN 1463-9076.
Venรขncio, Tiago, Oliveira, Lyege Magalhaes, Ellena, Javier, Boechat, Nubia and Brown, Steven P. (2017) Probing intermolecular interactions in a diethylcarbamazine citrate salt by fast MAS 1 H solid-state NMR spectroscopy and GIPAW calculations. Solid State Nuclear Magnetic Resonance, 87 . pp. 73-79. doi:10.1016/j.ssnmr.2017.02.006 ISSN 0926-2040.
Hughes, Colan H., Reddy, G. N. Manjunatha, Masiero, Stefano, Brown, Steven P., Williams, P. Andrew and Harris, Kenneth D. M. (2017) Determination of a complex crystal structure in the absence of single crystals : analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2โฒ-deoxyguanosine structural motif. Chemical Science, 8 (5). pp. 3971-3979. doi:10.1039/C7SC00587C ISSN 2041-6520.
Pรถppler, Ann Christin, Corletta, Emily K., Pearce, Harriet, Seymour, Mark, Reid, Matthew M., Montgomery, Mark G. and Brown, Steven P. (2017) Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil. Acta Crystallographica Section C : Structural Chemistry, C73 (3). pp. 149-156. doi:10.1107/S2053229617000870 ISSN 2053-2296.
Poeppler, Ann-Christin, Walker, David and Brown, Steven P. (2017) A combined NMR crystallographic and PXRD investigation of the structure-directing role of water molecules in orotic acid and its lithium and magnesium salts. CrystEngComm, 19 (2). 224-236 . doi:10.1039/C6CE02101H ISSN 1466-8033.
Simmons, Thomas J., Mortimer, Jenny C., Bernardinelli, Oigres D., Pรถppler, Ann Christin, Brown, Steven P., de Azevedo, Eduardo R, Dupree, Ray and Dupree, Paul (2016) Folding of xylan onto cellulose fibrils in plant cell walls revealed by solid-state NMR. Nature Communications, 7 . 13902 . doi:10.1038/ncomms13902 ISSN 2041-1723.
Simmons, Thomas J., Mortimer, Jenny C., Bernardinelli, Oigres D., Pรถppler, Ann-Christin, Brown, Steven P., deAzevedo, Eduardo R., Dupree, Ray and Dupree, Paul (2016) Folding of xylan onto cellulose fibrils in plant cell walls revealed by solid-state NMR. Nature Communications, 7 (1). 13902. doi:10.1038/ncomms13902 ISSN 2041-1723.
Reddy, Manjunatha, Huqi, Aida, Iuga, Dinu, Sakurai, Satoshi, Marsh, Andrew, Davis, Jeffery T., Masiero, Stefano and Brown, Steven P. (2016) Co-existence of distinct supramolecular assemblies in solution and in the solid state. Chemistry - A European Journal, 23 (10). pp. 2315-2322. doi:10.1002/chem.201604832 ISSN 0947-6539.
Reddy, G. N. Manjunatha, Malon, Michal, Marsh, Andrew, Nishiyama, Yusuke and Brown, Steven P. (2016) A fast magic-angle spinning three-dimensional NMR experiment for simultaneously probing H-H and N-H proximities in solids. Analytical Chemistry, 88 (23). pp. 11412-11419. doi:10.1021/acs.analchem.6b01869 ISSN 0003-2700.
Zhang, Yi, Nikolovski, Nino, Sorieul, Mathias, Vellosillo, Tamara, McFarlane, Heather E., Dupree, Ray, Kesten, Christopher, Schneider, Renรฉ, Driemeier, Carlos, Lathe, Rahul, Lampugnani, Edwin, Yu, Xiaolan, Ivakov, Alexander, Doblin, Monika S., Mortimer, Jenny C., Brown, Steven P., Persson, Staffan and Dupree, Paul (2016) Golgi-localized STELLO proteins regulate the assembly and trafficking of cellulose synthase complexes in Arabidopsis. Nature Communications, 7 . 11656. doi:10.1038/ncomms11656 ISSN 2041-1723.
Guerry, Paul, Brown, Steven P. and Smith, Mark E. (2016) Improving the sensitivity of J coupling measurements in solids with application to disordered materials. AIP Advances, 6 (5). 055008. doi:10.1063/1.4948965 ISSN 2158-3226.
Kemp, Thomas F., Dannatt, Hugh R., Barrow, Nathan S., Watts, Anthony, Brown, Steven P., Newton, Mark E. and Dupree, Ray (2016) Dynamic nuclear polarization enhanced NMR at 187 GHz/284 MHz using an extended interaction klystron amplifier. Journal of Magnetic Resonance, 265 . pp. 77-82. doi:10.1016/j.jmr.2016.01.021 ISSN 1090-7807.
Wei, Juan, Antzutkin, Oleg N., Filippov, Andrei V., Iuga, Dinu, Lam, Pui Yiu, Barrow, Mark P., Dupree, Ray, Brown, Steven P. and OโConnor, Peter B. (2016) Amyloid hydrogen bonding polymorphism evaluated by15N{17O}REAPDOR solid-state NMR and ultra-high resolution fourier transform ion cyclotron resonance mass spectrometry. Biochemistry, 55 (14). pp. 2065-2068. doi:10.1021/acs.biochem.5b01095 ISSN 0006-2960.
Reddy, G. N. Manjunatha , Marsh, Andrew, Davis, Jeffery T., Masiero, Stefano and Brown, Steven P. (2015) Interplay of non-covalent interactions in ribbon-like guanosine self-assembly : a NMR crystallography study. Crystal Growth & Design, 15 (12). pp. 5945-5954. acs.cgd.5b01440. doi:10.1021/acs.cgd.5b01440 ISSN 1528-7483.
Robertson, Aiden, Pandey, Manoj, Marsh, Andrew, Nishiyama, Yusuke and Brown, Steven P. (2015) The use of a selective saturation pulse to suppress t1 noise in two-dimensional 1H fast magic angle spinning solid-state NMR spectroscopy. Journal of Magnetic Resonance, 260 . pp. 89-97. doi:10.1016/j.jmr.2015.09.005 ISSN 1090-7807.
Frantsuzov, Ilya, Ernst, Matthias, Brown, Steven P. and Hodgkinson, Paul (2015) Simulating spin dynamics in organic solids under heteronuclear decoupling. Solid State Nuclear Magnetic Resonance, 70 . pp. 28-37. doi:10.1016/j.ssnmr.2015.05.003 ISSN 0926-2040.
Peters, Gretchen Marie, Skala, Luke P., Plank, Taylor N., Oh, Hyuntaek, Reddy, G. N. Manjunatha, Marsh, Andrew, Brown, Steven P., Raghavan, Srinivasa R. and Davis, Jeffery T. (2015) G4-QuartetยทM+Borate Hydrogels. Journal of the American Chemical Society, 137 (17). pp. 5819-5827. doi:10.1021/jacs.5b02753 ISSN 0002-7863.
Dupree, Ray, Simmons, Thomas J., Mortimer, Jennifer C., Patel, Dharmesh, Iuga, Dinu, Brown, Steven P. and Dupree, Paul (2015) Probing the molecular architecture of Arabidopsis thaliana secondary cell walls using two- and three-dimensional 13C solid state nuclear magnetic resonance spectroscopy. Biochemistry, Volume 54 (Number 14). pp. 2335-2345. doi:10.1021/bi501552k ISSN 0006-2960.
Reddy, G. N. Manjunatha , Cook, David S., Iuga, Dinu, Walton, Richard I., Marsh, Andrew and Brown, Steven P. (2015) An NMR crystallography study of the hemihydrate of 2โฒ, 3โฒ-O-isopropylidineguanosine. Solid State Nuclear Magnetic Resonance, 65 . pp. 41-48. doi:10.1016/j.ssnmr.2015.01.001 ISSN 0926-2040.
Peters, Gretchen Marie, Skala, Luke P., Plank, Taylor N., Hyman, Brooke J., Reddy, G. N. Manjunatha, Marsh, Andrew, Brown, Steven P. and Davis, Jeffery T. (2014) A G4ยทK+Hydrogel stabilized by an anion. Journal of the American Chemical Society, 136 (36). pp. 12596-12599. doi:10.1021/ja507506c ISSN 0002-7863.
Carignani, Elisa, Borsacchi, Silvia, Bradley, Jonathan P., Brown, Steven P. and Geppi, Marco (2013) Strong intermolecular ring current influence on 1H chemical shifts in two crystalline forms of naproxen : a combined solid-state NMR and DFT study. Journal of Physical Chemistry C, Volume 117 (Number 34). pp. 17731-17740. doi:10.1021/jp4044946 ISSN 1932-7447.
Dudenko, Dmytro V., Williams, P. Andrew, Hughes, Colan E., Antzutkin, Oleg N., Velaga, Sitaram P., Brown, Steven P. and Harris, Kenneth D. M. (2013) Exploiting the synergy of powder X-ray diffraction and solid-state NMR spectroscopy in structure determination of organic molecular solids. Journal of Physical Chemistry C, Volume 117 (Number 23). pp. 12258-12265. doi:10.1021/jp4041106 ISSN 1932-7447.
Dudenko, Dmytro V., Yates, Jonathan R., Harris, Kenneth D. M. and Brown, Steven P. (2013) An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and ฯโฯ interactions in driving cocrystallisation of indomethacin and nicotinamide. CrystEngComm, Volume 15 (Number 43). pp. 8797-8807. doi:10.1039/c3ce41240g ISSN 1466-8033.
Tatton, Andrew S., Pham, Tran N., Vogt, Frederick G., Iuga, Dinu, Edwards, Andrew J. and Brown, Steven P. (2013) Probing hydrogen bonding in cocrystals and amorphous dispersions using14Nโ1H HMQC solid-state NMR. Molecular Pharmaceutics, Volume 10 (Number 3). pp. 999-1007. doi:10.1021/mp300423r ISSN 1543-8384.
Tatton, Andrew S., Bradley, Jonathan P., Iuga, Dinu and Brown, Steven P. (2012) 14Nโ1H heteronuclear multiple-quantum correlation magic-angle spinning NMR spectroscopy of organic solids. Zeitschrift fรผr Physikalische Chemie, Volume 226 (Number 11-12). pp. 1187-1204. doi:10.1524/zpch.2012.0308 ISSN 0942-9352.
Cui, Xianjin, Liu, Xianping, Tatton, Andrew S., Brown, Steven P., Ye, Haitao and Marsh, Andrew (2012) Nanodiamond promotes surfactant-mediated triglyceride removal from a hydrophobic surface at or below room temperature. ACS Applied Materials & Interfaces, Vol.4 (No.6). pp. 3225-3232. doi:10.1021/am300560z ISSN 1944-8244.
Bradley, Jonathan P., Pickard, Chris J., Burley, Jonathan C., Martin, Dave R., Hughes, Leslie P., Cosgrove, Stephen D. and Brown, Steven P. (2012) Probing intermolecular hydrogen bonding in sibenadet hydrochloride polymorphs by high-resolution 1H double-quantum solid-state NMR spectroscopy. Journal of Pharmaceutical Sciences, Vol.101 (No.5). pp. 1821-1830. doi:10.1002/jps.23078 ISSN 0022-3549.
Brown, Steven P. (2012) Applications of high-resolution 1H solid-state NMR. Solid State Nuclear Magnetic Resonance, Volume 41 . pp. 1-27. doi:10.1016/j.ssnmr.2011.11.006 ISSN 0926-2040.
Antzutkin, Oleg N., Iuga, Dinu, Filippov, Andrei V., Kelly, Robert T., Becker-Baldus, Johanna, Brown, Steven P. and Dupree, Ray (2012) Hydrogen Bonding in Alzheimerโs Amyloid-ฮฒ Fibrils Probed by15N{17O} REAPDOR Solid-State NMR Spectroscopy. Angewandte Chemie International Edition, Vol. 51 (No. 41). pp. 10289-10292. doi:10.1002/anie.201203595 ISSN 1433-7851.
Maruyoshi, K., Iuga, Dinu, Antzutkin, Oleg N., Alhalaweh, Amjad, Velaga, Sitaram P. and Brown, Steven P. (2012) Identifying the intermolecular hydrogen-bonding supramolecular synthons in an indomethacinโnicotinamide cocrystal by solid-state NMR. Chemical Communications, Vol. 48 (No. 88). p. 10844. doi:10.1039/c2cc36094b ISSN 1359-7345.
Tatton, Andrew S., Frantsuzov, Ilya, Brown, Steven P. and Hodgkinson, Paul (2012) Unexpected effects of third-order cross-terms in heteronuclear spin systems under simultaneous radio-frequency irradiation and magic-angle spinning NMR. The Journal of Chemical Physics, Vol. 136 (No. 8). 084503. doi:10.1063/1.3684879 ISSN 00219606.
Dallmann, Robert, Viola, Antoine U., Tarokh, Leila, Cajochen, Christian and Brown, Steven A. (2012) The human circadian metabolome. Proceedings of the National Academy of Sciences of the United States of America, 109 (7). pp. 2625-2629. doi:10.1073/pnas.1114410109 ISSN 0027-8424.
Webber, Amy L., Masiero, Stefano, Pieraccini, Silvia, Burley, Jonathan C., Tatton, Andrew S., Iuga, Dinu, Pham, Tran N., Spada, Gian Piero and Brown, Steven P. (2011) Identifying guanosine self assembly at natural isotopic abundance by high-resolution 1H and 13C solid-state NMR spectroscopy. Journal of the American Chemical Society, Vol.133 (No.49). pp. 19777-19795. doi:10.1021/ja206516u ISSN 0002-7863.
Bradley, Jonathan P., Velaga, Sitaram P., Antzutkin, Oleg N. and Brown, Steven P. (2011) Probing intermolecular crystal packing in ฮณ-indomethacin by high-resolution (1)H solid-state NMR spectroscopy. Crystal Growth & Design, Vol.11 (No.8). pp. 3463-3471. doi:10.1021/cg200277a ISSN 1528-7483.
Becker-Baldus, Johanna, Kemp, Thomas F., Past, Jaan, Reinhold, Andres, Samoson, Ago and Brown, Steven P. (2011) Longer-range distances by spinning-angle-encoding solid-state NMR spectroscopy. Physical Chemistry Chemical Physics, Vol.13 (No.10). pp. 4514-4518. doi:10.1039/c0cp02364g ISSN 1463-9076.
Barrow, Nathan S., Yates, Jonathan R., Feller, Steven A., Holland, Diane, Ashbrook, Sharon E., Hodgkinson, Paul and Brown, Steven P. (2011) Towards homonuclear J solid-state NMR correlation experiments for half-integer quadrupolar nuclei : experimental and simulated 11B MAS spin-echo dephasing and calculated 2JBB coupling constants for lithium diborate. Physical Chemistry Chemical Physics, Vol.13 (No.13). pp. 5778-5789. doi:10.1039/c0cp02343d ISSN 1463-9076.
Webber, Amy L., Emsley, Lyndon, Claramunt, Rosa M. and Brown, Steven P. (2010) NMR crystallography of campho[2,3-c]pyrazole (Z '=6): combining high-resolution H-1-13-C solid-state MAS NMR spectroscopy and GIPAW chemical-shift calculations. Journal of Physical Chemistry A, Vol.114 (No.38). pp. 10435-10442. doi:10.1021/jp104901j ISSN 1089-5639.
Zujovic, Zoran D., Laslau, Cosmin, Bowmaker, Graham A., Kilmartin, Paul A., Webber, Amy L., Brown, Steven P. and Travas-Sejdic, Jadranka (2010) Role of aniline oligomeric nanosheets in the formation of polyaniline nanotubes. Macromolecules, Vol.43 (No.2). pp. 662-670. doi:10.1021/ma902109r ISSN 0024-9297 .
Webber, Amy L., Elena, Benedicte, Griffin, John M., Yates, Jonathan R., Pham, Tran N., Mauri, Francesco, Pickard, Chris J., Gil, Ana M., Stein, Robin, Lesage, Anne, Emsley, Lyndon and Brown, Steven P. (2010) Complete 1H resonance assignment of ฮฒ-maltose from 1Hโ1H DQ-SQ CRAMPS and 1H (DQ-DUMBO)โ13C SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations. Physical Chemistry Chemical Physics, Vol.12 (Vol.26). pp. 6970-6983. doi:10.1039/c001290d ISSN 1463-9076.
Hung, I., Howes, A. P., Parkinson, B. G., Anupรตld, Tiit, Samoson, Ago, Brown, Steven P., Harrison, P. F., Holland, Diane and Dupree, Ray (2009) Determination of the bond-angle distribution in vitreous B2O3 by B-11 double rotation (DOR) NMR spectroscopy. Journal of Solid State Chemistry, Vol.182 (No.9). pp. 2402-2408. doi:10.1016/j.jssc.2009.06.025 ISSN 0022-4596.
Guerry, Paul, Smith, Mark E. and Brown, Steven P. (2009) P-31 MAS refocused INADEQUATE spin-echo (REINE) NMR spectroscopy : revealing J coupling and chemical shift two-dimensional correlations in disordered solids. Journal of the American Chemical Society, Vol.131 (No.33). pp. 11861-11874. doi:10.1021/ja902238s ISSN 0002-7863.
Aluas, Mihaela, Tripon, Carmen, Griffin, John M., Filip, Xenia, Ladizhansky, Vladimir, Griffin, Robert G., Brown, Steven P. and Filip, Claudiu (2009) CHHC and H-1-H-1 magnetization exchange: analysis by experimental solid-state NMR and 11-spin density-matrix simulations. Journal of Magnetic Resonance, Vol.199 (No.2). pp. 173-187. doi:10.1016/j.jmr.2009.04.013 ISSN 1090-7807.
Hung, Ivan, Wong, Alan, Howes, Andy P., Anupรตld, Tiit, Samoson, Ago, Smith, Mark E., Holland, Diane, Brown, Steven P. and Dupree, Ray (2009) Separation of isotropic chemical and second-order quadrupolar shifts by multiple-quantum double rotation NMR. Journal of Magnetic Resonance, Vol.197 (No.2). pp. 229-236. doi:10.1016/j.jmr.2009.01.005 ISSN 1090-7807.
Bradley, Jonathan P., Tripon, Carmen, Filip, Claudiu and Brown, Steven P. (2009) Determining relative proton-proton proximities from the build-up of two-dimensional correlation peaks in H-1 double-quantum MAS NMR: insight from multi-spin density-matrix simulations. Physical Chemistry Chemical Physics, Vol.11 (No.32). pp. 6941-6952. doi:10.1039/b906400a ISSN 1463-9076.
Joyce, Sian A., Yates, Jonathan R., Pickard, Chris J. and Brown, Steven P. (2008) Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state. Journal of the American Chemical Society, Vol.130 (No.38). pp. 12663-12670. doi:10.1021/ja800419m ISSN 0002-7863.
Zorin, Vadim E., Ernst, Matthias, Brown, Steven P. and Hodgkinson, Paul (2008) Insights into homonuclear decoupling from efficient numerical simulation : techniques and examples. Journal of Magnetic Resonance, Vol.192 (No.2). pp. 183-196. doi:10.1016/j.jmr.2008.02.012 ISSN 1090-7807.
Pileio, Giuseppe, Mamone, S. (Salvatore), Mollica, Giulia, Montesinos, Ildefonso Marin, Gansmueller, Axel, Carravetta, Marina, Brown, Steven P. and Levitt, Malcolm H. (2008) Estimation of internuclear couplings in the solid-state NMR of multiple-spin systems. Selective spin echoes and off-magic-angle sample spinning. Chemical Physics Letters, Vol.456 (No.1-3). pp. 116-121. doi:10.1016/j.cplett.2008.03.021 ISSN 0009-2614.
O'Dell, Luke A., Guerry, Paul, Wong, A. (Alan), Abou Neel, Ensanya A., Pham, T. N. (Tri Nang), Knowles, Jonathan C., Brown, Steven P. and Smith, Mark E. (2008) Quantification of crystalline phases and measurement of phosphate chain lengths in a mixed phase sample by P-31 refocused INADEQUATE MAS NMR. Chemical Physics Letters, Vol.455 (No.4-6). pp. 178-183. doi:10.1016/j.cplett.2008.02.070 ISSN 0009-2614.
Uldry, Anne-Christine, Griffin, John M., Yates, Jonathan R., Perez-Torralba, Marta, Maria, M. Dolores Santa, Webber, Amy L., Beaumont, Maximus L. L., Samoson, Ago, Claramunt, Rosa Maria, Pickard, Chris J. and Brown, Steven P. (2008) 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. Journal of the American Chemical Society, Volume 130 (Number 3). pp. 945-954. doi:10.1021/ja075892i ISSN 0002-7863.
Griffin, John M., Tripon, Carmen, Samoson, Ago, Filip, Claudiu and Brown, Steven P. (2007) Low-load rotor-synchronised Hahn-echo pulse train (RS-HEPT) 1H decoupling in solid-state NMR: factors affecting MAS spin-echo dephasing times. Magnetic Resonance in Chemistry, Vol.45 (No.S1). S198-S208. doi:10.1002/mrc.2145 ISSN 0749-1581.
Hung, I., Wong, A., Howes, A. P., Anupรตld, Tiit, Past, J., Samoson, Ago, Mo, X., Wu, G., Smith, Mark E., Brown, Steven P. and Dupree, Ray (2007) Determination of NMR interaction parameters from double rotation NMR. Journal of Magnetic Resonance, Vol.188 (No.2). pp. 246-259. doi:10.1016/j.jmr.2007.07.009 ISSN 1090-7807.
Pileio, Giuseppe, Guo, Ying, Pham, Tran N., Griffin, John M., Levitt, Malcolm H. and Brown, Steven P. (2007) Residual dipolar couplings by off-magic-angle spinning in solid-state nuclear magnetic resonance spectroscopy. Journal of the American Chemical Society, Vol.129 (No.36). pp. 10972-10973. doi:10.1021/ja0721115 ISSN 0002-7863.
Cadars, Sylvian, Sein, Julien, Duma, Luminita, Lesage, Anne, Pham, Tran N., Baltisberger, Jay H., Brown, Steven P. and Emsley, Lyndon (2007) The refocused INADEQUATE MAS NMR experiment in multiple spin-systems: interpreting observed correlation peaks and optimising lineshapes. Journal of Magnetic Resonance, Vol.188 (No.1). pp. 24-34. doi:10.1016/j.jmr.2007.05.016 ISSN 1090-7807.
Pham, Tran N., Griffin, John M., Masiero, Stefano, Lena, Stefano, Gottarelli, Giovanni, Hodgkinson, Paul, Fillip, Claudiu and Brown, Steven P. (2007) Quantifying hydrogen-bonding strength: the measurement of (2h)J(NN) couplings in self-assembled guanosines by solid-state 15N spin-echo MAS NMR. Physical Chemistry Chemical Physics, Vol.9 (No.26). pp. 3416-3423. doi:10.1039/b703513f ISSN 1463-9076.
Schaller, Torsten, Buechele, Uta P., Klaerner, Frank-Gerrit, Blaeser, Dieter, Boese, Roland, Brown, Steven P., Spiess, Hans Wolfgang, Koziol, Felix, Kussmann, Joerg and Ochsenfeld, Christian (2007) Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations. Journal of the American Chemical Society, Vol.129 (No.5). pp. 1293-1303. doi:10.1021/ja0666351 ISSN 0002-7863.
Griffin, John M., Martin, Dave R. and Brown, Steven P. (2007) Distinguishing anhydrous and hydrous forms of an active pharmaceutical ingredient in a tablet formulation using solid-state NMR spectroscopy. Angewandte Chemie International Edition, Volume 46 (Number 42). pp. 8036-8038. doi:10.1002/anie.200702582 ISSN 1433-7851.
Hung, I., Howes, A. P., Anupรตld, Tiit, Samoson, Ago, Massiot, D., Smith, Mark E., Brown, Steven P. and Dupree, Ray (2006) Al-27 double rotation two-dimensional spin diffusion NMR: Complete unambiguous assignment of aluminium sites in 9Al(2)O(3) center dot 2B(2)O(3). Chemical Physics Letters, Vol.432 (No.1-3). pp. 152-156. doi:10.1016/j.cplett.2006.10.085 ISSN 0009-2614.
Dilly, Suzanne J., Beecham, Matthew P., Brown, Steven P., Griffin, John M., Clark, Andrew J., Griffin, Craig D., Marshall, Jacqueline, Napier, R. (Richard), Taylor, Paul C. and Marsh, Andrew (2006) Novel tertiary amine oxide surfaces that resist nonspecific protein adsorption. Langmuir, Vol.22 (No.19). pp. 8144-8150. doi:10.1021/la060743j ISSN 0743-7463.
Dilly, Suzanne J., Beecham, Matthew P., Brown, Steven P., Griffin, John M., Clark, Andrew J., Griffin, Craig D., Marshall, Jacqueline, Napier, R. (Richard), Taylor, Paul C. and Marsh, Andrew (2006) Novel tertiary amine oxide surfaces that resist non-specific protein adsorption. Langmuir, Vol.22 (No.19). pp. 8144-8150. doi:10.1021/la060743j ISSN 1520-5827.
Book Item
Brown, Steven P. (2018) High-resolution 1H 2D magic-angle spinning techniques for organic solids. In: Modern Methods in Solid-state NMR : A Practitioner's Guide. New Developments in NMR . London: UK Royal Society of Chemistry, pp. 39-74. ISBN 9781782628545
Conference Item
Medlin, Liam, Brown, Steven and Pham, Tran (2023) Understanding anisotropic properties of amino acids and their salts by DFT CASTEP NMR using functionals RSCAN versus PBE. In: The 62nd Annual Meeting of the NMR Society of Japan (2023), Kanagawa, Japan, 07-09 Nov 2023
Brown, Steven P. (2008) POLY 627-New solid-state NMR methodology for probing structure-determining noncovalent interactions. In: 235th American-Chemical-Society National Meeting, New Orleans, LA, Apr 06-10, 2008. Published in: American Chemical Society. Abstracts of Papers (at the National Meeting), Vol.235 ISSN 0065-7727.
Journal Item
Barrow, Nathan S., Ashbrook, Sharon E., Brown, Steven P. and Holland, Diane (2009) Developing B-11 solid state MAS NMR methods to characterise medium range structure in borates. Physics and Chemistry of Glasses - European Journal of Glass Science and Technology Part B, Vol.50 (No.3). pp. 201-204. ISSN 1753-3562
Brown, Steven P. (2009) Recent advances in solid-state MAS NMR methodology for probing structure and dynamics in polymeric and supramolecular systems. Macromolecular Rapid Communications, Vol.30 (No.9-10 Sp. Iss. SI). pp. 688-716. ISSN 1022-1336 doi:10.1002/marc.200800816
Hung, Ivan, Uldry, Anne-Christine, Becker-Baldus, Johanna, Webber, Amy L., Wong, Alan, Smith, Mark E., Joyce, Sin A., Yates, Jonathan R., Pickard, Chris J., Dupree, Ray and Brown, Steven P. (2009) Probing heteronuclear N-15-O-17 and C-13-O-17 connectivities and proximities by solid-state NMR spectroscopy. Journal of the American Chemical Society, Vol.131 (No.5). pp. 1820-1834. ISSN 0002-7863 doi:10.1021/ja805898d
Brown, Steven P. (2007) Probing proton-proton proximities in the solid state. Progress in Nuclear Magnetic Resonance Spectroscopy, Vol.50 (No.4). pp. 199-251. ISSN 0079-6565 doi:10.1016/j.pnmrs.2006.10.002
Dataset
Rahman, Mohammad, Dannatt, Hugh R. W., Blundell, Charles D., Hughes, Leslie P., Blade, Helen, Carson, Jake, Tatman, Ben P., Johnston, Steven T. and Brown, Steven P. (2024) Dataset to support: 'Polymorph identification for flexible molecules: linear regression analysis of experimental and calculated solution- and solid-state NMR data'. [Dataset]
Tatman, Ben P., Modha, Haritos and Brown, Steven P. (2023) Data for "Comparison of methods for 14N-1H recoupling in 14N-1H HMQC MAS NMR". [Dataset]
Rehman, Zainab, Franks, W. Trent, Nguyen, Bao N., Schmidt, Heather Frericks, Scrivens, Garry and Brown, Steven P. (2023) Data for Discovering the solid-state secrets of Lorlatinib by NMR crystallography : to hydrogen bond or not to hydrogen bond. [Dataset]
Szell, Patrick M.J., Rehman, Zainab, Tatman, Ben P., Hughes, Leslie P., Blade, Helen and Brown, Steven P. (2022) Data for Exploring the potential of multinuclear solidโstate 1H, 13C, and 35Cl magnetic resonance to characterize static and dynamic disorder in pharmaceutical hydrochlorides. [Dataset]
Tognetti, Jacqueline, Franks, W. Trent, Lewandowski, Jรณzef Romuald and Brown, Steven P. (2022) Data for Optimisation of 1H PMLG homonuclear decoupling at 60 kHz MAS to enable 15N-1H through-bond heteronuclear correlation solid-state NMR spectroscopy. [Dataset]
Al-Ani, Aneesa J., Szell, Patrick M. J., Rehman, Zainab, Blade, Helen, Wheatcroft, Helen P., Hughes, Leslie P., Brown, Steven P. and Wilson, Chick C. (2022) Data for Combining X-ray and NMR crystallography to explore the crystallographic disorder in salbutamol oxalate. [Dataset]
Raval, Parth, Trรฉbosc, Julien, Pawlak, Tomasz, Nishiyama, Yusuke, Brown, Steven P. and Reddy, G. N. Manjunatha (2022) Data for Combining heteronuclear correlation NMR with spin-diffusion to detect relayed ClโHโH and NโHโH proximities in molecular solids. [Dataset]
Cresswell, Rosalie, Dupree, Ray, Brown, Steven P., Pereira, Caroline S., Skaf, Munir S., Sorieul, Mathias, Dupree, Paul and Hill, Stefan (2021) Data for Importance of water in maintaining softwood secondary cell wall nanostructure. [Dataset]
Szell, Patrick M. J., Lewandowski, Jรณzef R., Blade, Helen, Hughes, Leslie P., Lill, Sten O. Nilsson and Brown, Steven P. (2021) Data for Taming the dynamics in a pharmaceutical by cocrystallization: investigating the impact of the coformer by solid-state NMR. [Dataset]
Szell, Patrick M. J., Lill, Sten O. Nilsson, Blade, Helen, Brown, Steven P. and Hughes, Leslie P. (2021) Data for A toolbox for improving the workflow of NMR crystallography. [Dataset]
Iuga, Dinu, Corlett, Emily K. and Brown, Steven P. (2021) Data for 35 Cl โ 1 H heteronuclear correlation MAS NMR experiments for probing pharmaceutical salts. [Dataset]
Pawlak, Tomasz, Sudgen, Isaac, Bujacz, Grzegorz, Iuga, Dinu, Brown, Steven P. and Potrzebowski, Marek J. (2021) Data for Synergy of solid-state NMR, single-crystal X-ray diffraction, and crystal structure prediction methods : a case study of teriflunomide (TFM). [Dataset]
Szell, Patrick M. J., Brown, Steven P., Hughes, Leslie P., Blade, Helen and Nilsson Lill, Sten (2020) Data for A curious case of dynamic disorder in pyrrolidine rings elucidated by NMR crystallography. [Dataset]
Blade, Helen, Blundell, Charles D., Brown, Steven P., Carson, Jake, Dannatt, Hugh R., Hughes, Leslie P. and Menakath, Anjali K. (2020) Data for Conformations in solution and in solid-state polymorphs : correlating experimental and calculated nuclear magnetic resonance chemical shifts for tolfenamic acid. [Dataset]
Reddy, G. N. Manjunatha, Peters, Gretchen Marie, Tatman, Ben, Rajan, Teena S., Kock, Si Min, Zhang, Jing, Frenguelli, Bruno G., Davis, Jeffery T., Marsh, Andrew and Brown, Steven P. (2020) Data for Magic-angle spinning NMR spectroscopy provides insight into the impact of small molecule uptake by G-quartet hydrogels. [Dataset]
Crosland, James M, Corlett, Emily K., Scapens, Dave, Guillou, Nathalie, Brown, Steven P. and Walton, Richard I. (2020) Data for Isolated Zirconium centres captured from aqueous solution: the structure of Zirconium Mandelate revealed from NMR crystallography. [Dataset]
Mann, Sarah K., Brown, Steven P. and MacFarlane, Douglas R. (2020) Data for Structure effects on the ionicity of protic ionic liquids. [Dataset]
Grรผne, Marvin, Luxenhofer, Robert, Iuga, Dinu, Brown, Steven P. and Pรถppler, Ann-Christin (2020) Data for 14N1H HMQC solid-state NMR as a powerful tool to study amorphous formulations โ an exemplary study of paclitaxel loaded polymer micelles. [Dataset]
Mann, Sarah K., Devgan, Mohit, Franks, W. Trent, Huband, Steven, Chan, Chi Long, Griffith, Jeraime, Pugh, David, Brooks, Nicholas, Welton, Tom, Pham, Tran N., McQueen, Lisa L., Lewandowski, Jรณzef R. and Brown, Steven P. (2020) Data for MAS NMR investigation of molecular order in an ionic liquid crystal. [Dataset]
Corlett, Emily K., Blade, Helen, Hughes, Leslie P., Sidebottom, Philip J., Walker, David, Walton, Richard I. and Brown, Steven P. (2020) Data for Investigating discrepancies between experimental solid-state NMR and GIPAW calculation : N=CโN13C and OHโฏO1H chemical shifts in pyridinium fumarates and their cocrystals. [Dataset]
Corlett, Emily K., Blade, Helen, Hughes, Leslie P., Sidebottom, Philip J., Walker, David, Walton, Richard I. and Brown, Steven P. (2020) Data for 5-amino-2-methylpyridinium hydrogen fumarate : an XRD and NMR crystallography analysis. [Dataset]
Webber, Amy L., Yates, Jonathan R., Zilka, Miri, Sturniolo, Simone, Uldry, Anne-Christine, Corlett, Emily K., Pickard, Chris J., Pรฉrez-Torralba, Marta, Garcia, M. Angeles, Santa Marรญa, D., Claramunt, Rosa M. and Brown, Steven P. (2020) Data for Weak intermolecular CHยทยทยทN hydrogen bonding : determination of 13CH-15N hydrogen-bond mediated J couplings by solid-state NMR spectroscopy and first-principles calculations. [Dataset]
Mann, Sarah K., Pham, Tran N., McQueen, Lisa L., Lewandowski, Jรณzef R. and Brown, Steven P. (2020) Data for Revealing intermolecular hydrogen bonding structure and dynamics in a deep eutectic pharmaceutical by magic-angle spinning NMR spectroscopy. [Dataset]
Wang, Luning, Menakath, Anjali, Han, Fudong, Zavalij1, Peter Y., Brown, Steven P., Iuga, Dinu, Wang, Chunsheng, Xu, Kang and Eichhorn1, Bryan W. (2019) Data for Identifying the components of the solidโelectrolyte interphase in Li-ion Batteries. [Dataset]
Corlett, Emily K., Blade, Helen, Hughes, Leslie P., Sidebottom, Philip J., Walker, David, Walton, Richard I. and Brown, Steven P. (2019) Data for An XRD and NMR crystallographic investigation of the structure of 2,6-lutidinium hydrogen fumarate. [Dataset]
Venรขncio, Tiago, Oliveira, Lyege Magalhaes, Pawlak, Tomasz, Ellena, Javier, Boechat, Nubia and Brown, Steven P. (2018) Data for The use of variable temperature 13C solidโstate MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate. [Dataset]
Neniลกkis, Algirdas, Raฤkauskaitฤ, Dovilฤ, Shi, Qixun, Robertson, Aiden, Marsh, Andrew, Ulฤinas, Artลซras, Valiokas, Ramลซnas, Brown, Steven P., Warnmark, Kenneth and Orentas, Edvinas (2018) Data for A tautoleptic approach to chiral hydrogen-bonded supramolecular tubular polymers with large cavity. [Dataset]
Zilka, Miri, Yates, Jonathan R. and Brown, Steven P. (2018) Data for An NMR crystallography investigation of furosemide. [Dataset]
Tatton, Andrew S., Blade, Helen, Brown, Steven P., Hodgkinson, Paul, Hughes, Leslie P., Nilsson Lill, Sten and Yates, Jonathan R. (2018) Data for Improving confidence in crystal structure solutions using NMR crystallography : the case of ฮฒ-piroxicam. [Dataset]
Zilka, Miri, Dudenko, Dmytro V., Hughes, Colan E., Williams, P. Andrew, Sturniolo, Simone, Franks, W. Trent, Pickard, Chris J., Yates, Jonathan R., Harris, Kenneth D. M. and Brown, Steven P. (2017) Data for Ab-Initio random structure searching of organic molecular solids: assessment and validation against experimental data. [Dataset]
Maruyoshi, Keisuke, Iuga, Dinu, Watts, Abigail E., Hughes, Colan E., Harris, Kenneth D.M. and Brown, Steven P. (2017) Data for Assessing the detection limit of a minority solid-state form of a pharmaceutical by 1H double-quantum MAS NMR spectroscopy. [Dataset]
Venรขncio, Tiago, Oliveira, Lyege Magalhaes, Ellena, Javier, Boechat, Nubia and Brown, Steven P. (2017) Data for Probing intermolecular interactions in a diethylcarbamazine citrate salt by fast MAS 1H solid-state NMR spectroscopy and GIPAW calculations. [Dataset]
Pรถppler, Ann Christin, Corletta, Emily K., Pearce, Harriet, Seymour, Mark, Reid, Matthew M., Montgomery, Mark G. and Brown, Steven P. (2017) Data for Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil. [Dataset]
Reddy, Manjunatha, Huqi, Aida, Iuga, Dinu, Sakurai, Satoshi, Marsh, Andrew, Davis, Jeffery T., Masiero, Stefano and Brown, Steven P. (2016) Data for Co-existence of distinct supramolecular assemblies in solution and in the solid state. [Dataset]
Poeppler, Ann-Christin, Walker, David and Brown, Steven P. (2016) Data for A combined NMR crystallographic and PXRD investigation of the structure-directing role of water molecules in orotic acid and its lithium and magnesium salts. [Dataset]
Reddy, G. N. Manjunatha , Malon, Michal, Marsh, Andrew, Nishiyama, Yusuke and Brown, Steven P. (2016) Date for A fast magic-angle spinning three-dimensional NMR experiment for simultaneously probing H-H and N-H proximities in solids. [Dataset]
Simmons, Thomas J., Mortimer, Jenny C., Bernardinelli, Oigres D., Pรถppler, Ann Christin, Brown, Steven P., deAzevedo, Eduardo R., Dupree, Ray and Dupree, Paul (2016) Data for Folding of xylan onto cellulose fibrils in plant cell walls revealed by solid-state NMR. [Dataset]
Wei, Juan, Antzutkin, Oleg N., Filippov, Andrei V., Iuga, Dinu, Lam, Pui Yiu, Barrow, Mark P., Dupree, Ray, Brown, Steven P. and O'Connor, Peter B. (2016) Data for Hydrogen Bonding in Alzheimerโs Amyloid-ฮฒ Fibrils Probed by15N{17O} REAPDOR Solid-State NMR Spectroscopy. [Dataset]
Reddy, G. N. Manjunatha, Marsh, Andrew, Masiero, Stefano, Davis, Jeffery T. and Brown, Steven P. (2015) Data for Interplay of non-covalent interactions in ribbon-like guanosine self-assembly : a NMR crystallography study. [Dataset]
Webber, Amy L. and Brown, Steven P. (2015) Data for Self-assembled oligoanilinic nanosheets : molecular structure revealed by solid-state NMR spectroscopy. [Dataset]
Robertson, Aiden, Pandey, Manoj, Marsh, Andrew, Nishiyama, Yusuke and Brown, Steven P. (2015) Data for The use of a selective saturation pulse to suppress t1 noise in two-dimensional 1H fast magic angle spinning solid-state NMR spectroscopy. [Dataset]
Kemp, Thomas F. (2015) Data for Dynamic nuclear polarization enhanced NMR at 187 GHz/284 MHz using an extended interaction klystron amplifier. [Dataset]
This list was generated on Thu Mar 28 14:00:04 2024 GMT.