2021

Rees, Gregory J., Pitak, Mateusz B., Lari, Alberth, Day, Stephen Paul, Yates, Jonathan R., Gierth, Peter, Barnsley, Kristian E., Smith, Mark E., Coles, Simon J., Hanna, John V. and Wallis, John D. (2021) Mapping of N−C bond formation from a series of crystalline peri‐substituted naphthalenes by charge density and solid‐state NMR methodologies. Angewandte Chemie International Edition, 60 (44). pp. 23878-23884. doi:10.1002/anie.202111100 ISSN 1433-7851.

2020

Rees, Gregory J., Day, Stephen Paul, Barnsley, Kristian E., Iuga, Dinu, Yates, Jonathan R., Wallis, John D. and Hanna, John V. (2020) Data for Measuring multiple 17O-13C J-couplings in naphthalaldehydic acid : a combined solid state NMR and density functional theory approach. [Dataset]

2018

Seymour, Valerie R., Day, Stephen Paul, Scholz, Gudrun, Scheurell, Kerstin, Iuga, Dinu, Griffin, John M., Kemnitz, Erhard, Hanna, John V. and Smith, Mark E. (2018) A combined 25 Mg solid-state NMR and Ab Initio DFT approach to probe the local structural differences in magnesium acetate phases Mg(CH3 COO)2 ⋅ nH2 O (n=0, 1, 4). ChemPhysChem, 19 (14). pp. 1722-1732. doi:10.1002/cphc.201800317 ISSN 1439-4235.

Seymour, Valerie R., Day, Stephen Paul, Scholz, Gudrun, Scheurell, Kerstin, Iuga, Dinu, Griffin, John M., Kemnitz, Erhard, Hanna, John V. and Smith, Mark E. (2018) A combined 25 Mg solid-state NMR and Ab initio DFT approach to probe the local structural differences in magnesium acetate phases Mg(CH3 COO)2 ⋅ nH2 O (n=0, 1, 4). ChemPhysChem, 19 (14). pp. 1722-1732. doi:10.1002/cphc.201800317 ISSN 1439-4235.

2015

Day, Stephen Paul (2015) Approaches to ab-initio GIPAW-DFT calculations of NMR parameters in disordered materials. PhD thesis, University of Warwick.

2014

Mercadal, Nerea, Day, Stephen Paul, Jarmyn, Andrew, Pitak, Mateusz B., Coles, Simon J., Wilson, Claire, Rees, Gregory J., Hanna, John V. and Wallis, John D. (2014) O- vs. N-protonation of 1-dimethylaminonaphthalene-8-ketones : formation of a peri N–C bond or a hydrogen bond to the pi-electron density of a carbonyl group. CrystEngComm, Volume 16 (Number 36). pp. 8363-8374. doi:10.1039/c4ce00981a ISSN 1466-8033.

2013

Thomas, Helen R., Day, Stephen Paul, Woodruff, William E., Vallés, Cristina, Young, Robert J. (Robert Joseph), Kinloch, Ian A., Morley, Gavin, Hanna, John V., Wilson, Neil R. and Rourke, Jonathan (2013) Deoxygenation of graphene oxide : reduction or cleaning? Chemistry of Materials, Volume 25 (Number 18). pp. 3580-3588. doi:10.1021/cm401922e ISSN 0897-4756.

Rees, Gregory J., Day, Stephen Paul, Lari, Alberth, Howes, Andrew P., Iuga, Dinu, Pitak, Mateusz B., Coles, Simon J., Threlfall, Terry L., Light, Mark E., Smith, Mark E., Quigley, David, Wallis, John D. and Hanna, John V. (2013) A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates. CrystEngComm, Volume 15 (Number 43). pp. 8823-8839. doi:10.1039/c3ce41258j ISSN 1466-8033.

2012

Lari, Alberth, Pitak, Matuesz B., Coles, Simon J., Rees, Gregory J., Day, Stephen Paul, Smith, Mark E., Hanna, John V. and Wallis, John D. (2012) Models for incomplete nucleophilic attack on a protonated carbonyl group and electron-deficient alkenes : salts and zwitterions from 1-dimethylamino-naphthalene-8-carbaldehyde. Organic & Biomolecular Chemistry, Vol.10 (No.38). pp. 7763-7779. doi:10.1039/c2ob25929j ISSN 1477-0520.