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Journal Article
Aarons, Jolyon, Verga, L. G., Hine, Nicholas and Skylaris, C-K. (2019) Atom-projected and angular momentum resolved density of states in the ONETEP code. Electronic Structure, 1 (3). 035002. doi:10.1088/2516-1075/ab34f5 ISSN 2516-1075.
Aaronson, Barak D. B., Byers, Joshua C., Colburn, Alex W., McKelvey, Kim M. (Kim Martin) and Unwin, Patrick R. (2015) Scanning electrochemical cell microscopy platform for ultrasensitive photoelectrochemical imaging. Analytical Chemistry, 87 (8). pp. 4129-4133. doi:10.1021/acs.analchem.5b00288 ISSN 0003-2700.
Aaronson, Barak D. B., Chen, Chang-Hui, Li, Hongjiao, Koper, Marc T. M., Lai, Stanley Chi Shing and Unwin, Patrick R. (2013) Pseudo-single crystal electrochemistry on polycrystalline electrodes : visualizing activity at grains and grain boundaries on platinum for the Fe2+/Fe3+ redox reaction. Journal of the American Chemical Society, Volume 135 (Number 10). pp. 3873-3880. doi:10.1021/ja310632k ISSN 0002-7863.
Aaronson, Barak D. B., Lai, Stanley Chi Shing and Unwin, Patrick R. (2014) Spatially resolved electrochemistry in ionic liquids : surface structure effects on triiodide reduction at platinum electrodes. Langmuir, Volume 30 (Number 7). pp. 1915-1919. doi:10.1021/la500271f ISSN 0743-7463.
Abbas, Syeda, Kelly, Nicole L., Patias, Georgios, Hanna, John V. and McNally, Tony (2020) Cysteamine functionalised reduced graphene oxide modification of maleated poly(propylene). Polymer, 203 . 122750. doi:10.1016/j.polymer.2020.122750 ISSN 0032-3861.
Abbas, Syeda, Rees, Gregory J., Kelly, Nicole L., Dancer, Claire E. J., Hanna, John V. and McNally, Tony (2018) Facile silane functionalization of graphene oxide. Nanoscale, 10 (34). 16231-16242 . doi:10.1039/C8NR04781B ISSN 2040-3364.
Abiev, Rufat Sh., Sladkovskiy, Dmitry A., Semikin, Kirill V., Murzin, Dmitry Yu. and Rebrov, Evgeny V. (2020) Non-thermal plasma for process and energy intensification in dry reforming of methane. Catalysts, 10 (11). e1358. doi:10.3390/catal10111358 ISSN 2073-4344.
Abiola, Temitope T., Auckloo, Nazia, Woolley, Jack Matthew, Corre, Christophe, Poigny, Stéphane and Stavros, Vasilios G. (2021) Unravelling the photoprotection properties of garden cress sprout extract. Molecules, 26 (24). e7631. doi:10.3390/molecules26247631 ISSN 1420-3049.
Abiola, Temitope T., Rioux, Benjamin, Toldo, Josene M., Alarcan, Jimmy, Woolley, Jack M., Turner, Matthew A. P., Coxon, Daniel J. L., Telles do Casal, Mariana, Peyrot, Cédric, Mention, Matthieu M., Buma, Wybren J., Ashfold, Michael N. R., Braeuning, Albert, Barbatti, Mario, Stavros, Vasilios G. and Allais, Florent (2021) Towards developing novel and sustainable molecular light-to-heat converters. Chemical Science, 12 (46). pp. 15239-15252. doi:10.1039/D1SC05077J ISSN 2041-6520.
Abiola, Temitope T., Rodrigues, Natércia D. N., Ho, Casey, Coxon, Daniel J. L., Horbury, Michael D., Toldo, Josene M., do Casal, Mariana T., Rioux, Benjamin, Peyrot, Cédric, Mention, Matthieu M., Balaguer, Patrick, Barbatti, Mario, Allais, Florent and Stavros, Vasilios G. (2021) New generation UV-A filters : understanding their photodynamics on a human skin mimic. The Journal of Physical Chemistry Letters, 12 . pp. 337-344. doi:10.1021/acs.jpclett.0c03004 ISSN 1948-7185.
Abiola, Temitope T., Toldo, Josene M., do Casal, Mariana T., Flourat, Amandine L., Rioux, Benjamin, Woolley, Jack Matthew, Murdock, Daniel, Allais, Florent, Barbatti, Mario and Stavros, Vasilios G. (2022) Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters. Communications Chemistry, 5 (1). 141. doi:10.1038/s42004-022-00757-6 ISSN 2399-3669.
Ablitt, Chris, Mostofi, Arash A., Bristowe, Nicholas C. and Senn, Mark S. (2018) Control of uniaxial negative thermal expansion in layered perovskites by tuning layer thickness. Frontiers in Chemistry, 6 . 455. doi:10.3389/fchem.2018.00455 ISSN 2296-2646.
Abou Neel, Ensanya A., Chrzanowski, Wojciech, Valappil, Sabeel P., O'Dell, L. A., Pickup, David M., Smith, Mark E., Newport, Robert J. and Knowles, Jonathan C. (2009) Doping of a high calcium oxide metaphosphate glass with titanium dioxide. Journal of Non-Crystalline Solids, Vol.355 (No.16-17). pp. 991-1000. doi:10.1016/j.jnoncrysol.2009.04.016 ISSN 0022-3093.
Abrams, William R., Madsen, Jens, Gaiha, Gaurav D., Palaniyar, Nades, Dong, Tao, Mitchell, Daniel A. and Clark, Howard W. (2013) Surfactant protein D modulates HIV infection of both T-cells and dendritic cells. PLoS One, Volume 8 (Number 3). Article no. e59047. doi:10.1371/journal.pone.0059047 ISSN 1932-6203.
Abuhammad, Areej, Fullam, Elizabeth, Bhakta, Sanjib, Russell, Angela, Morris, Garrett, Finn, Paul and Sim, Edith (2014) Exploration of piperidinols as potential antitubercular agents. Molecules, Volume 19 (Number 10). pp. 16274-16290. doi:10.3390/molecules191016274 ISSN 1420-3049.
Achadu, Ojodomo J., Elizur, Gideon L., Boye, ThankGod E. and Park, Enoch Y. (2022) Green synthesis of carbon dots using expired agar for a label-free fluorescence signal-amplified detection of ferric ion utilizing oxalate functionalization. Materials Advances, 3 . pp. 6307-6315. doi:10.1039/d2ma00567k ISSN 2633-5409.
Achadu, Ojodomo J., Nwaji, Njemuwa, Lee, Dongkyu, Lee, Jaebeom, Akinoglu, Eser M., Giersig, Michael and Park, Enoch Y. (2022) 3D hierarchically porous magnetic molybdenum trioxide@gold nanospheres as a nanogap-enhanced Raman scattering biosensor for SARS-CoV-2. Nanoscale Advances, 4 (3). 871-883 . doi:10.1039/d1na00746g ISSN 2516-0230.
Adobes Vidal, Maria, Maddar, Faduma, Momotenko, Dmitry, Hughes, Leslie P., Wren, Stephen A. C., Poloni, Laura N., Ward, Michael D. and Unwin, Patrick R. (2016) Face-discriminating dissolution kinetics of furosemide single crystals : in situ three-dimensional multi-microscopy and modeling. Crystal Growth & Design, 16 (8). pp. 4421-4429. doi:10.1021/acs.cgd.6b00543 ISSN 1528-7483.
(2023) Reliability and accuracy of single-molecule FRET studies for characterization of structural dynamics and distances in proteins. Nature Methods, 20 . pp. 523-535. doi:10.1038/s41592-023-01807-0 ISSN 1548-7091.
Agbenyegah, Gordon, Clark, Joshua P., Hanna, John V., Hyland, Margaret, Metson, James B., McIntosh, Grant, Etzion, Ronny, Bowmaker, Graham A. and Zujovic, Zoran (2022) Adsorption of HF on gibbsite calcined at various temperatures : a solid-state NMR study of low-level fluorinated systems. Journal of Physics and Chemistry of Solids, 160 . 110355. doi:10.1016/j.jpcs.2021.110355 ISSN 0022-3697.
Agustika, Dyah, Mercuriani, Ixora S., Ariyanti, Nur Aeni, Purnomo, Chandra W., Triyana, Kuwat, Iliescu, Daciana and Leeson, Mark S. (2021) Gas chromatography-mass spectrometry analysis of compounds emitted by pepper yellow leaf curl virus-infected chili plants : a preliminary study. Separations, 8 (9). 136. doi:10.3390/separations8090136 ISSN 2297-8739.
Agustika, Dyah K., Mercuriani, Ixora S., Purnomo, Chandra W., Hartono, Sedyo, Triyana, Kuwat, Iliescu, Doina D. and Leeson, Mark S. (2022) Fourier transform infrared spectrum pre-processing technique selection for detecting PYLCV-infected chilli plants. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 278 . 121339. doi:10.1016/j.saa.2022.121339 ISSN 1386-1425.
Ahmad, Ashfaq, Georgiou, Panagiotis G., Pancaro, Alessia, Hasan, Muhammad, Nelissen, Inge and Gibson, Matthew I. (2022) Polymer-tethered glycosylated gold nanoparticles recruit sialylated glycoproteins into their protein corona, leading to off-target lectin binding. Nanoscale, 14 (36). pp. 13261-13273. doi:10.1039/D2NR01818G ISSN 2040-3364.
Akay, Ömer, Poon, Jeffrey, Robertson, Craig, Abdi, Fatwa Firdaus, Cuenya, Beatriz Roldan, Giersig, Michael and Brinkert, Katharina (2022) Releasing the bubbles : nanotopographical electrocatalyst design for efficient photoelectrochemical hydrogen production in microgravity environment. Advanced Science . 2105380. doi:10.1002/advs.202105380 ISSN 2198-3844.
Al-Amin, Mohammad, Grant, Nicholas E., Pointon, A. I. and Murphy, J. D. (2019) Iodine-ethanol surface passivation for measurement of millisecond carrier lifetimes in silicon wafers with different crystallographic orientations. Physica Status Solidi A, 216 (17). 1900257. doi:10.1002/pssa.201900257 ISSN 1862-6300.
Al-Amin, Mohammad and Murphy, John D. (2017) Combining low-temperature gettering with phosphorus diffusion gettering for improved multicrystalline silicon. IEEE Journal of Photovoltaics, 7 (6). 1519 -1527. doi:10.1109/JPHOTOV.2017.2741100 ISSN 2156-3381.
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.
Al-Shok, Lucas, Town, James S., Coursari, Despina, Wilson, Paul and Haddleton, David M. (2023) Post-polymerisation modification of poly(3-hydroxybutyrate) (PHB) using thiol–ene and phosphine addition. Polymer Chemistry, 14 (22). pp. 2734-2741. doi:10.1039/d3py00272a ISSN 1759-9962.
Alberti, Fabrizio, Leng, Daniel J., Wilkening, Ina, Song, Lijiang, Tosin, Manuela and Corre, Christophe (2019) Triggering the expression of a silent gene cluster from genetically intractable bacteria results in scleric acid discovery. Chemical Science, 10 (2). pp. 453-463. doi:10.1039/C8SC03814G ISSN 2041-6520.
Alborzpour, Jonathan, Tew, David P. and Habershon, Scott (2016) Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression. Journal of Chemical Physics, 145 (17). 174112. doi:10.1063/1.4964902 ISSN 0021-9606.
Aldegunde, Manuel, Kermode, James R. and Zabaras , Nicholas (2016) Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory. Journal of Computational Physics, 311 . pp. 173-195. doi:10.1016/j.jcp.2016.01.034 ISSN 0021-9991.
Alderman, Oliver L. G., Hannon, Alex C., Holland, Diane, Dupree, Ray and Feller, Steve (2022) Structural origin of the weak germanate anomaly in lead germanate glass properties. Journal of the American Ceramic Society, 105 (2). pp. 1010-1030. doi:10.1111/jace.18166 ISSN 0002-7820.
Alderman, Oliver L. G., Hannon, Alex C., Holland, Diane, Dupree, Ray, Lehr, Gloria, Vitale, Adam and Feller, Steve (2022) Lead silicate glass structure : new insights from diffraction and modeling of probable lone pair locations. Journal of the American Ceramic Society, 105 (2). pp. 938-957. doi:10.1111/jace.18125 ISSN 0002-7820.
Alguel, Y., Cameron, Alexander, Diallinas, G. and Byrne, B. (2016) Transporter oligomerization : form and function. Biochemical Society Transactions, 44 (6). pp. 1737-1744. doi:10.1042/BST20160217 ISSN 0300-5127.
Aljuaid, Mohammed, Liarou, Evelina, Town, James, Baker, James R., Haddleton, David M. and Wilson, Paul (2020) Synthesis and [2+2]-photodimerisation of monothiomaleimide functionalised linear and brush-like polymers. Chemical Communications, 56 (66). pp. 9545-9548. doi:10.1039/D0CC04067C ISSN 1359-7345.
Alkhalaf, Lona M., Barry, Sarah M., Rea, Dean, Gallo, Angelo, Griffiths, Daniel, Lewandowski, Józef R., Fülöp, Vilmos and Challis, Gregory L. (2019) Binding of distinct substrate conformations enables hydroxylation of remote sties in thaxtomin D by cytochrome P450 TxtC. Journal of the American Chemical Society, 141 (1). pp. 216-222. doi:10.1021/jacs.8b08864 ISSN 0002-7863.
Allen, Connor and Bartók, Albert P. (2022) Optimal data generation for machine learned interatomic potentials. Machine Learning : Science and Technology, 3 (4). 045031. doi:10.1088/2632-2153/ac9ae7 ISSN 2632-2153.
Allen, M. P. and Humpert, Anja (2015) Propagating director bend fluctuations in nematic liquid crystals. Physical Review Letters, 114 (2). 028301. doi:10.1103/PhysRevLett.114.028301 ISSN 0031-9007.
Allen, M. P., Quigley, David and Růžička, Štěpán (2012) Folding kinetics of a polymer. Physical Chemistry Chemical Physics, Volume 2012 (Number 14). pp. 6044-6053. doi:10.1039/c2cp00051b ISSN 1463-9076.
Allen, Stuart C. H., Moore, Katherine A. H., Marsden, Catherine J., Fülöp, Vilmos, Moffat, Kevin G., Lord, Mike, Ladds, Graham and Roberts, L. M. (Lynne M.) (2007) The isolation and characterisation of temperature-dependent Ricin A chain molecules in Saccharomyces cerevisiae. FEBS Journal, Vol.274 (No.21). pp. 5586-5599. doi:10.1111/j.1742-4658.2007.06080.x ISSN 1742-464x.
Alobaid, Meshal A., Richards, Sarah-Jane, Alexander, Morgan R., Gibson, Matthew I. and Ghaemmaghami, Amir M. (2020) Developing immune-regulatory materials using immobilized monosaccharides with immune-instructive properties. Materials Today Bio, 8 . 100080. doi:10.1016/j.mtbio.2020.100080 ISSN 2590-0064.
Alostad, Latifa K., Palacio Lozano, Diana Catalina, Gannon, Benedict, Downham, Rory P., Jones, Hugh E. and Barrow, Mark P. (2022) Investigating the influence of n-Heptane versus n-Nonane upon the extraction of asphaltenes. Energy & Fuels, 36 (16). pp. 8663-8673. doi:10.1021/acs.energyfuels.2c01168 ISSN 0887-0624.
Alqahtani, Jehan, Sangtarash, Sara and Sadeghi, Hatef (2023) Influence of environmental fluctuations on quantum interference in naphthalene and azulene. Small Science, 3 (10). 2300075. doi:10.1002/smsc.202300075 ISSN 2688-4046.
Alruwaili, Awatif, Rashid, Goran M. M. and Bugg, Tim (2023) Application of Rhodococcus jostii RHA1 glycolate oxidase as an efficient accessory enzyme for lignin conversion by bacterial Dyp peroxidase enzymes. Green Chemistry, 25 (9). pp. 3549-3560. doi:10.1039/D3GC00475A ISSN 1463-9262.
Alruwaili, Awatif, Rashid, Goran M. M., Sodré, 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.
Alsubaie, Fehaid, Liarou, Evelina, Nikolaou, Vasiliki, Wilson, Paul and Haddleton, David M. (2019) Thermoresponsive viscosity of polyacrylamide block copolymers synthesised via aqueous Cu-RDRP. European Polymer Journal, 114 . pp. 326-331. doi:10.1016/j.eurpolymj.2019.02.045 ISSN 0014-3057.
Alzahrani, Khalid and Deeth, Robert J. (2016) Density functional calculations reveal a flexible version of the copper paddlewheel unit : implications for metal organic frameworks. Dalton Transactions, 45 . pp. 11944-11948. doi:10.1039/c6dt01474g ISSN 1477-9226.
Alzahrani, Khalid and Deeth, Robert J. (2016) Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework. Journal of Molecular Modeling, 22 (4). 80. doi:10.1007/s00894-016-2949-5 ISSN 1610-2940.
Amar, Ibrahim A., Lan, Rong, Humphreys, John and Tao, Shanwen (2017) Electrochemical synthesis of ammonia from wet nitrogen via a dual-chamber reactor using La0.6Sr0.4Co0.2Fe0.8O3 − δCe0.8Gd0.18Ca0.02O2 − δ composite cathode. Catalysis Today, 286 . pp. 51-56. doi:10.1016/j.cattod.2016.09.006 ISSN 0920-5861.
Ambrosio, Francesco and Troisi, Alessandro (2014) Singlet fission in linear chains of molecules. The Journal of Chemical Physics, 141 (20). 204703. doi:10.1063/1.4902135 ISSN 0021-9606.
Amel, Hoda, Rongong, Jem, Moztarzadeh, Hadi and Hopkinson, Neil (2016) Effect of section thickness on fatigue performance of laser sintered Nylon 12. Polymer Testing, 53 . pp. 204-210. doi:10.1016/j.polymertesting.2016.05.027 ISSN 0142-9418.
Amer, Mohamed, Curry, Nicholas, Hayat, Qamar, Sharma, Rohit, Janik, Vit, Zhang, Xiang, Nottingham, Jon and Bai, Mingwen (2023) Cracking behavior of Gd2Zr2O7/YSZ multi-layered thermal barrier coatings deposited by suspension plasma spray. Coatings, 13 (1). 107. doi:10.3390/coatings13010107 ISSN 2079-6412.
Amietszajew, Tazdin, Sridhar, Seetharaman and Bhagat, Rohit (2016) Metal recovery by electrodeposition from a molten salt two-phase cell system. Journal of The Electrochemical Society, 163 (9). D515-D521. doi:10.1149/2.0991609jes ISSN 0013-4651.
Amietszajew, Tazdin, Sridhar, Seetharaman and Bhagat, Rohit (2015) The solubility of specific metal oxides in molten borate glass. Journal of the American Ceramic Society, 98 (10). pp. 2984-2987. doi:10.1111/jace.13801 ISSN 0002-7820.
Amin, Mohammad A., Camerino, Michelle A., Mountford, Simon J., Ma, Xiao, Manallack, David T., Chalmers, David K., Wills, Martin and Thompson, Philip E. (2019) (S)-(−)-Fluorenylethylchloroformate (FLEC) ; preparation using asymmetric transfer hydrogenation and application to the analysis and resolution of amines. Tetrahedron, 75 (43). 130591. doi:10.1016/j.tet.2019.130591 ISSN 0040-4020 .
Amin, Munia, Porter, Steven L. and Soyer, Orkun S. (2013) Split histidine kinases enable ultrasensitivity and bistability in two-component signaling networks. PLoS Computational Biology, Volume 9 (Number 3). Article no. e1002949. doi:10.1371/journal.pcbi.1002949 ISSN 1553-7358.
Anderson, Zoe J. and Fox, David J. (2015) Total synthesis of the azolemycins. Organic and Biomolecular Chemistry, 2016 (4). pp. 1450-1454.
Anderson, Zoe J., Hobson, Christian, Needley, Rebecca, Song, Lijiang, Perryman, Michael S., Kerby, Paul D. and Fox, David J. (2017) NMR-based assignment of isoleucine vs allo-isoleucine stereochemistry. Organic & Biomolecular Chemistry, 15 (44). 9372-9378 . doi:10.1039/C7OB01995E ISSN 1477-0520.
Andrew, Rhiann and Chaplin, Adrian B. (2014) Synthesis, structure and dynamics of NHC-based palladium macrocycles. Dalton Transactions, Volume 43 (Number). pp. 1413-1423. doi:10.1039/c3dt52578c ISSN 1477-9226.
Andrew, Rhiann, Storey, Caroline M. and Chaplin, Adrian B. (2016) Well-defined coinage metal transfer agents for the synthesis of NHC-based nickel, rhodium and palladium macrocycles. Dalton Transactions, 45 (21). pp. 8937-8944. doi:10.1039/c6dt01263a ISSN 1477-9226.
Andrews, Jessica L., McClure, Eric T., Jew, Kenneth K., Preefer, Molleigh B., Irshad, Ahamed, Lertola, Matthew J., Robertson, Daniel D., Salamat, Charlene Z., Brady, Michael J., Piper, Louis F. J., Tolbert, Sarah H., Nelson Weker, Johanna, Chmelka, Bradley F., Dunn, Bruce S., Narayan, Sri R., West, William C. and Melot, Brent C. (2022) Room-temperature electrochemical fluoride (de)insertion into CsMnFeF6. ACS Energy Letters (7). pp. 2340-2348. doi:10.1021/acsenergylett.2c01324 ISSN 2380-8195.
Andrianov, A. Vl., Mendive-Tapia, E., Beskrovnyi, A. I. and Staunton, Julie B. (2021) Collapse of a region of the magnetic phase diagram of elemental terbium under a strain-induced Lifshitz transition. Physical Review B (Condensed Matter and Materials Physics), 104 (17). 174435. doi:10.1103/PhysRevB.104.174435 ISSN 1098-0121.
Annis, James W., Fisher, Janet M., Thompsett, David and Walton, Richard I. (2021) Solvothermal synthesis routes to substituted cerium dioxide materials. Inorganics, 9 (6). e40. doi:10.3390/inorganics9060040 ISSN 2304-6740.
Ansari, N., Dandekar, R., Caravati, S., Sosso, Gabriele C. and Hassanali, A. (2018) High and low density patches in simulated liquid water. The Journal of Chemical Physics, 149 (20). 204507. doi:10.1063/1.5053559 ISSN 0021-9606.
Apps, Samantha L., Alflatt, Rhiannon E., Leforestier, Baptiste, Storey, Caroline M. and Chaplin, Adrian B. (2018) Divergent stereoisomers of molybdenum carbonyl complexes of NHC-based pincer ligands. Polyhedron, 143 . pp. 57-61. doi:10.1016/j.poly.2017.08.001 ISSN 0277-5387.
Aragó, Juan and Troisi, Alessandro (2016) Regimes of exciton transport in molecular crystals in the presence of dynamic disorder. Advanced Functional Materials, 26 (14). pp. 2316-2325. doi:10.1002/adfm.201503888 ISSN 1616-301X.
Arefi, Hadi H., Corken, Daniel, Tautz, F. Stefan, Maurer, Reinhard J. and Wagner, Christian (2022) Design principles for metastable standing molecules. The Journal of Physical Chemistry C, 126 (15). pp. 6880-6891. doi:10.1021/acs.jpcc.2c01514 ISSN 1932-7455.
Argent, Stephen P., Jackson, Fiona C., Chan, Ho Man, Meyrick, Sam, Taylor, Christopher G. P., Ronson, Tanya K., Rourke, Jonathan P. and Ward, Michael D. (2020) A family of diastereomeric dodecanuclear coordination cages based on inversion of chirality of individual triangular cyclic helicate faces. Chemical Science, 11 (37). pp. 10167-10174. doi:10.1039/d0sc04347h ISSN 2041-6520.
Arokianathar, Jude N., Hartley, Will C., McLaughlin, Calum, Greenhalgh, Mark D., Stead, Darren, Ng, Sean, Slawin, Alexandra M. Z. and Smith, Andrew D. (2021) Isothiourea-catalyzed enantioselective α-alkylation of esters via 1,6-conjugate addition to para-quinone methides. Molecules, 26 (21). 6333. doi:10.3390/molecules26216333 ISSN 1420-3049.
Arter, William E., Charmet, Jérôme, Kong, Jinglin, Saar, Kadi L., Herling, Therese W., Müller, Thomas, Keyser, Ulrich F. and Knowles, Tuomas P. J. (2018) Combining affinity selection and specific ion mobility for microchip protein sensing. Analytical Chemistry, 90 (17). pp. 10302-10310. doi:10.1021/acs.analchem.8b02051 ISSN 0003-2700.
Atkins, Christophe J., Patias, Georgios, Town, James, Wemyss, Alan M., Eissa, Ahmed M., Shegiwal, Ataulla and Haddleton, David M. (2019) A simple and versatile route to amphiphilic polymethacrylates : catalytic chain transfer polymerisation (CCTP) coupled with post-polymerisation modifications. Polymer Chemistry, 10 (5). pp. 646-655. doi:10.1039/C8PY01641K ISSN 1759-9954.
Atkins, Christophe J., Seow, David, Burns, Gerard, Town, James, Hand, Rachel A., Lester, Daniel, Cameron, Neil R., Haddleton, David M. and Eissa, Ahmed M. (2020) Branched macromonomers from catalytic chain transfer polymerisation (CCTP) as precursors for emulsion-templated porous polymers. Polymer Chemistry, 11 (23). pp. 3841-3848. doi:10.1039/d0py00539h ISSN 1759-9954.
Atkinson, G. H., Hinmers, Sam, Critoph, Robert E. and van der Pal, Michel (2021) Ammonium chloride (NH 4 Cl)—ammonia (NH 3 ) : sorption characteristics for heat pump applications. Energies, 14 (18). e6002. doi:10.3390/en14186002 ISSN 1996-1073.
Auinger, Michael, Praig, Vera G., Linder, Bernhard and Danninger, H. (Herbert) (2015) Grain boundary oxidation in iron-based alloys, investigated by 18O enriched water vapour : the effect of mixed oxides in binary and ternary Fe-{Al, Cr, Mn, Si} systems. Corrosion Science, 96 . pp. 133-143. doi:10.1016/j.corsci.2015.04.009 ISSN 0010-938X.
Avraam, Philip W., Hine, Nicholas, Tangney, Paul and Haynes, Peter D. (2011) Factors influencing the distribution of charge in polar nanocrystals. Physical Review B (Condensed Matter and Materials Physics), 83 (24). pp. 1-5. 241402(R) . doi:10.1103/PhysRevB.83.241402 ISSN 1098-0121.
Avraam, Philip W., Hine, Nicholas, Tangney, Paul and Haynes, Peter D. (2012) Fermi-level pinning can determine polarity in semiconductor nanorods. Physical Review B (Condensed Matter and Materials Physics), 85 (11). pp. 1-9. 115404 . doi:10.1103/PhysRevB.85.115404 ISSN 1098-0121.
Awasthi, Shalini, Gupta, Shalini, Tripathi, Ravi and Nair, Nisanth N. (2018) Mechanism and kinetics of Aztreonam hydrolysis catalyzed by class-C β-lactamase : a temperature-accelerated sliced sampling study. The Journal of Physical Chemistry B, 122 (15). pp. 4299-4308. doi:10.1021/acs.jpcb.8b01287 ISSN 1520-6106.
Awasthi, Shalini, Kapil, Venkat and Nair, Nisanth N. (2016) Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics. Journal of Computational Chemistry, 37 (16). pp. 1413-1424. doi:10.1002/jcc.24349 ISSN 0192-8651.
Awasthi, Shalini and Nair, Nisanth N. (2017) Exploring high dimensional free energy landscapes : temperature accelerated sliced sampling. The Journal of Chemical Physics, 146 (9). 094108. doi:10.1063/1.4977704 ISSN 0021-9606.
Awasthi, Shalini and Nair, Nisanth N. (2019) Exploring high-dimensional free energy landscapes of chemical reactions. Wiley Interdisciplinary Reviews : Computational Molecular Science, 9 (3). e1398. doi:10.1002/wcms.1398 ISSN 1759-0876.
Aydogan, Cansu, Yilmaz, Gorkem, Shegiwal, Ataulla, Haddleton, David M. and Yagci, Yusuf (2022) Photo‐induced controlled/living polymerizations. Angewandte Chemie International Edition, 61 (23). e202117377. doi:10.1002/anie.202117377 ISSN 1433-7851.
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Submitted Journal Article
Dobrzanska, Dorota A., Cooper, Amy L., Dowson, Christopher G., Evans, Stephen D., Haynes, Tommy, Johnson, Benjamin R. G., Stec, Helena M., Taylor, Paul C. and Marsh, Andrew (2012) Protein-adhesive and protein-resistant functionalized silicon surfaces. Langmuir . (Submitted)
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Chaudhuri, Shayantan (2022) Computational simulation of metal nucleation on diamond electrodes. PhD thesis, University of Warwick.
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Choe, Eunju Julia (2017) Molecular dynamics study of rheological properties of liquid alkanes under high pressure and shear. PhD thesis, University of Warwick.
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Cicaroni Fernandes, Felipe (2019) Bio-based resins, polymers and composites based on waste vegetable oil valorisation. PhD thesis, University of Warwick.
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Clarke, Gabriel Richard Michael (2022) Microscopic mechanisms in multiferroic materials. PhD thesis, University of Warwick.
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Cuharuc, Anatolii S. (2015) Electron transfer on graphene and graphite : theoretical and experimental study. PhD thesis, University of Warwick.
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Damianoglou, Angeliki (2010) Biophysical characterisation of peptides and proteins. PhD thesis, University of Warwick.
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Darwish, Moftah (2012) Iron and ruthenium catalysts for asymmetric synthesis. PhD thesis, University of Warwick.
Daviddi, Enrico (2020) Developments in scanning electrochemical cell microscopy for applications to multiphase systems. PhD thesis, University of Warwick.
Davies, Gareth N. L. (2000) Heat driven adsorption cooling utilising enhanced effective thermal conductivity monolithic adsorbent generators for refrigeration and ice production in developing countries. PhD thesis, University of Warwick.
Dawson, Alexander Takahide Takao (2021) A multi-omics study of tapping and ethylene induction in Hevea brasiliensis. PhD thesis, University of Warwick.
Dawson, Darryl Hirst (1992) The electrochemistry of chemically modified conducting polymers. PhD thesis, University of Warwick.
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Dean, Conor (2020) Readily accessible sp3-rich cyclic hydrazine frameworks exploiting nitrogen fluxionality. PhD thesis, University of Warwick.
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Patent
Synergy Innovations Limited (2023) Conductive polymer composite. World International Property Organization no.WO 2023/089326 A1 [Online]. Available at: https://patentscope.wipo.int/search/en/detail.jsf?....
Synergy Innovations Limited (2023) Conductive polymer composite 1. World International Property Organization no.WO 2023/089323 A1 [Online]. Available at: https://patentscope.wipo.int/search/en/detail.jsf?....
Dataset
Stubbs, Christopher D., Congdon, Thomas R., Davis, Jessica, Lester, Daniel, Richards, Sarah-Jane and Gibson, Matthew I. (2019) Data for High-throughput tertiary amine deoxygenated photopolymerizations for synthesizing polymer libraries. [Dataset]
Al-Amin, Mohammad, Grant, Nicholas E., Pointon, A. I. and Murphy, J. D. (2019) Data for Iodine-ethanol surface passivation for measurement of millisecond carrier lifetimes in silicon wafers with different crystallographic orientations. [Dataset]
Al-Amin, Mohammad and Murphy, John D. (2017) Data for Combining low-temperature gettering with phosphorus diffusion gettering for improved multicrystalline silicon. [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]
Bailey, Trisha L., Stubbs, Christopher, Murray, Kathryn, Tomás, Ruben M. F., Otten, Lucienne and Gibson, Matthew I. (2019) Data for Synthetically scalable poly(ampholyte) which dramatically enhances cellular cryopreservation. [Dataset]
Baker, Lewis A., Clark, Sarah L., Habershon, Scott and Stavros, Vasilios G. (2017) Data for Ultrafast transient absorption spectroscopy of the sunscreen constituent ethylhexyl triazone. [Dataset]
Bhattacharjee, Arjak, Fang, Yanan, Hooper, Thomas J. N., Kelly, Nicole L., Gupta, Disha, Balani, Kantesh, Manna, Indranil, Baikie, Tom, Bishop, Peter T., White, T. J. and Hanna, John V. (2019) Dataset for Crystal chemistry and antibacterial properties of cupriferous hydroxyapatite. [Dataset]
Bisset, Alexander A., Dishington, Allan, Jones, Teyrnon C., Clarkson, Guy J. and Wills, Martin (2019) Data for Synthesis and reduction reactions of pyridones and 5-acyl-2-methoxypyridines. [Dataset]
Bissoyi, Akalabya, Tomás, Ruben M. F., Gao, Yanan, Guo, Qiongyu and Gibson, Matthew I. (2023) Data for Cryopreservation of liver-cell spheroids with macromolecular cryoprotectants. [Dataset]
Biswas, Sourav, Goura, Joydeb, Das, Sourav, Topping, Craig V., Brambleby, Jamie, Goddard, Paul and Chandrasekhar, Vadapalli (2016) Data for Octanuclear heterobimetallic {Ni4Ln4} assemblies possessing Ln4 square grid [2×2] motifs: synthesis, structure and magnetism. [Dataset]
(2020) Data for Determining the anisotropy and exchange parameters of polycrystalline spin-1 magnets. [Dataset]
Blackmore, William J. A., Curley, Samuel P.M., Williams, Robert C., Vaidya, Shroya, Singleton, John, Birnbaum, Serena, Ozarowski, Andrew, Schlueter, John, Chen, Yu-sheng, Gillon, Béatrice, Goukassov, Arsen, Kibalin, Iurii, Villa, Danielle, Villa, Jacqueline, Manson, Jamie and Goddard, Paul A. (2022) Data for Magneto-structural correlations in Ni^{2+}-halide ··· halide-Ni^{2+} chains. [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]
Blow, Katarina E., Tribello, Gareth A., Sosso, Gabriele C. and Quigley, David (2023) Data to support: 'Interplay of multiple clusters and initial interface positioning for forward flux sampling of crystal nucleation'. [Dataset]
Bothe, Karsten, Herlufsen, Sandra and Murphy, John D. (2019) Data for Impact of iron on the room temperature luminescence efficiency of oxygen-containing precipitates in silicon. [Dataset]
Braxton, Emily, Fox, David J., Breeze, Ben, Tully, Joshua J., Levey, Katherine J., Newton, Mark E. and Macpherson, Julie V. (2022) Data for Electron paramagnetic resonance for the detection of electrochemically generated hydroxyl radicals : issues associated with electrochemical oxidation of the spin trap. [Dataset]
Brommer, Peter, Marsden, Alexander J., Teutsch, Natalie C., Dudin, Pavel, Bell, Gavin R., Wilson, Neil R. and Quigley, David (2019) Data for Electronic structure of graphene on copper substrates. [Dataset] (Submitted)
Broom, Lucy K., Clarkson, Guy J., Guillou, Nathalie, Hooper, Joseph, Dawson, Daniel, Tang, Chiu, Ashbrook, Sharon Elizabeth and Walton, Richard I. (2017) Data for A gel aging effect in the synthesis of open-framework gallium phosphates : structure solution and solid-state NMR of a large-pore, open-framework material. [Dataset]
Brown, Stephen E., Mantaloufa, Ioanna, Andrews, Ryan T., Barnes, Thomas J., Lees, Martin R., De Proft, Frank, Cunha, Ana V. and Pike, Sebastian D. (2023) Data for Photoactivation of titanium-oxo cluster [Ti 6 O 6 (OR) 6 (O 2 C t Bu) 6 ] : mechanism, photoactivated structures, and onward reactivity with O 2 to a peroxide complex. [Dataset]
Burnett, David, Oozeerally, Ryan, Pertiwi, Ralentri, Chamberlain, Thomas W., Cherkasov, Nikolay, Clarkson, Guy J., Krisnandi, Yuni, Degirmenci, Volkan and Walton, Richard I. (2019) Data for A hydrothermally stable ytterbium metal-organic framework as a bifunctional solid-acid catalyst for glucose conversion. [Dataset]
Burnett, David L., Petrucco, Enrico, Rigg, Katie M., Zalitis, Christopher M., Lok, Jamie G., Kashtiban, Reza J., Lees, Martin R., Sharman, Jonathan D.B. and Walton, Richard I. (2020) Data for (M,Ru)O2 (M = Mg, Zn, Cu, Ni, Co) rutiles and their use as oxygen evolution electrocatalysts in membrane electrode assemblies under acidic conditions. [Dataset]
Burnett, David L., Petrucco, Enrico, Russell, Andrea E., Kashtiban, Reza J., Sharman, Jonathan D. B. and Walton, Richard I. (2020) Data for In situ XAFS of acid-resilient iridate pyrochlore oxygen evolution electrocatalysts under operating conditions. [Dataset]
Burnett, David L., Vincent, Christopher D., Clayton, Jasmine A., Kashtiban, Reza J. and Walton, Richard I. (2021) Data for Hydrothermal synthesis of iridium-substituted NaTaO3 perovskites. [Dataset]
Buxton, Samuel and Habershon, Scott (2017) Data for Accelerated path-integral simulations using ring-polymer interpolation. [Dataset]
Buxton, Samuel J., Quigley, David and Habershon, Scott (2018) Data for The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice. [Dataset] (Submitted)
Chamberlain, Thomas W., Degirmenci, Volkan and Walton, Richard I. (2022) Data for Oxidation of 5‐hydroxymethyl furfural to 2,5‐furan dicarboxylic acid under mild aqueous conditions catalysed by MIL‐100(Fe) metal‐organic framework. [Dataset]
Chantreau Majerus, Raphael, Robertson, Christopher and Habershon, Scott (2022) Data for Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations. [Dataset]
Coak, M. J., Curley, S. P. M., Hawkhead, Z., Tidey, J. P., Graf, D., Clark, S. J., Sengupta, P., Manson, Z. E., Lancaster, T., Goddard, P. and Manson, J. L. (2024) Data for Asymmetric phase diagram and dimensional crossover in a system of spin-1/2 dimers under applied hydrostatic pressure. [Dataset] (Unpublished)
Cobb, Samuel J., Laidlaw, Fraser, West, Geoffrey D., Wood, Georgia F., Newton, Mark E., Beanland, Richard and Macpherson, Julie V. (2020) Data for Assessment of acid and thermal oxidation treatments for removing sp2 bonded carbon from the surface of boron doped diamond. [Dataset]
Cook, Daniel Sean, Kashtiban, Reza J., Krambrock, Klaus, de Lima, Geraldo, Stumpf, Humberto, Lara, Luciano, Ardisson, José and Walton, Richard I. (2019) Data for Nanocrystalline transition-metal gallium oxide spinels from acetylacetonate precursors via solvothermal synthesis. [Dataset] (Submitted)
Cook, Daniel Sean, Wu, Yue, Lienau, Karla, More, Rene, Kashtiban, Reza J., Magdysyuk, Oxana, Patzke, Greta R. and Walton, Richard I. (2017) Data for Time-resolved powder X-ray diffraction of the solvothermal crys-tallization of cobalt gallate spinel photocatalyst reveals transient layered double hydroxides. [Dataset]
Cooper, Laura J. and Sprittles, James E. (2020) Data for A computational study of fluctuating viscoelastic forces on trapped interfaces in porous media. [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]
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]
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=C–N13C and OH⋯O1H chemical shifts in pyridinium fumarates and their cocrystals. [Dataset]
Cosseddu, Salvatore M., Choe, Eunju Julia and Khovanov, Igor A. (2021) Data for Unraveling of a strongly correlated dynamical network of residues controlling the permeation of potassium in KcsA Ion Channel. [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]
Curley, Samuel P. M., Huddart, B. M., Kamenskyi, D., Coak, Matthew John, Williams, Robert C., Ghannadzadeh, S., Schneider, A., Okubo, S., Sakurai, T., Ohta, H., Tidey, J. P., Graf, D., Clark, S. J., Blundell, S. J., Pratt, F. L., Telling, M. T. F., Lancaster, T., Manson, J. L. and Goddard, Paul (2022) Data for Anomalous magnetic exchange in a dimerized quantum magnet composed of unlike spin species. [Dataset]
Curley, Samuel P. M., Scatena, R., Williams, Robert C., Goddard, Paul, Macchi, P., Hicken, T. J., Lancaster, T., Xiao, F., Blundell, S. J., Zapf, V., Eckert, J. C., Krenkel, E. H., Villa, J. A., Rhodehouse, M. L. and Manson, J. L. (2021) Data for Magnetic ground state of the one-dimensional ferromagnetic chain compounds M(NCS)2(thiourea)2 (M=Ni,Co). [Dataset]
Davies, Gemma L. (2017) Data for Rare earth doped silica nanoparticles via thermolysis of a single source metallasilsesquioxane precursor. [Dataset]
Della Pia, Ada, Riello, Massimo, Lawrence, James M., Stassen, Daphné, Jones, T. S., Bonifazi, Davide, De Vita, Alessandro and Costantini, Giovanni (2016) Data for Two-dimensional ketone-driven metal–organic coordination on Cu(111). [Dataset]
Dintakurti, Sai S. H., Walker, David, Bird, Tobias A., Fang, Yanan, White, Tim and Hanna, John V. (2022) Data for A powder XRD, solid state NMR and calorimetric study of the phase evolution in mechanochemically synthesized dual cation (Csx(CH3NH3)1-x)PbX3 lead halide perovskite systems. [Dataset]
Donnelly, Jane M., Lermyte, Frederik, Wolny, Juliusz A., Walker, M., Breeze, B. G., Needham, Russell J., Müller, C. S., O'Connor, Peter B., Schünemann, Volker, Collingwood, Joanna F. and Sadler, Peter J. (2020) Data for Cu(III)–bis-thiolato complex forms an unusual mono-thiolato Cu(III)–peroxido adduct. [Dataset]
Dorrell, Jordan and Pártay, Lívia B. (2020) Data for Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials. [Dataset]
Edmondson, James, Meloni, Gabriel N., Costantini, Giovanni and Unwin, Patrick R. (2020) Data for Synchronous electrical conductance- and electron tunnelling-scanning electrochemical microscopy measurements. [Dataset]
Emerson-King, Jack, Prokes, Ivan and Chaplin, Adrian B. (2019) Data for Rhodium(III) complexes featuring coordinated CF3 appendages. [Dataset]
Fakhoury, Ziad, Sosso, Gabriele C. and Habershon, Scott (2023) Dataset for "Generating protein folding trajectories using contact-map-driven directed walks". [Dataset] (In Press)
Fayter, Alice E. R., Huband, Steven and Gibson, Matthew I. (2020) Data for X-ray diffraction to probe the kinetics of ice recrystallization inhibition. [Dataset]
Footman, Charlotte, de Jongh, Patrick A. J. M., Tanaka, Joji, Peltier, Raoul, Davis, Thomas P. and Wilson, Paul (2017) Data for Thiol-reactive (co)polymer scaffolds comprising organic arsenical acrylamides. [Dataset]
Fox, David J. (2017) Data for NMR-based assignment of isoleucine vs allo-isoleucine stereochemistry. [Dataset]
Fox, David J. (2015) Data for Total synthesis of the Azolemycins. [Dataset]
Gallo, Angelo, Franks, W. Trent and Lewandowski, Józef R. (2019) Data for A suite of solid-state NMR experiments to utilize orphaned magnetization for assignment of proteins using parallel high and low gamma detection. [Dataset]
Gallo, Angelo, Franks, W. Trent and Lewandowski, Józef R. (2019) Data for Pulse programs for multiple receiver acquisition. [Dataset]
Gallo, Angelo, Franks, W. Trent and Page, Samuel J. (2020) MQMAS multiple receiver acquisition. [Dataset]
Gao, Yanan, Bissoyi, Akalabya, Kinney, Nina L. H., Whale, Thomas F., Guo, Qiongyu and Gibson, Matthew I. (2023) Data to support "Proline-conditioning and chemically-programmed ice nucleation protects spheroids during cryopreservation". [Dataset]
Gardner, James, Corken, Daniel, Janke, Svenja M., Habershon, Scott and Maurer, Reinhard J. (2022) Data for Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. [Dataset]
Georgiou, Panagiotis G., Kontopoulou, Ioanna, Congdon, Thomas R. and Gibson, Matthew I. (2020) Data for Ice recrystallisation inhibiting polymer nano-objects via saline-tolerant polymerisation-induced self-assembly. [Dataset]
Georgiou, Panagiotis G., Marton, Huba L., Baker, Alexander, Congdon, Thomas R., Whale, Thomas F. and Gibson, Matthew I. (2021) Data for Polymer self-assembly induced enhancement of ice recrystallization inhibition. [Dataset]
Ghadim, Ehsan Ezzatpour, Walker, Marc and Walton, Richard I. (2023) Data for "Rapid Synthesis of Cerium-UiO-66 MOF Nanoparticles for Photocatalytic Dye Degradation". [Dataset] (In Press)
Gibson, Matthew I. and Tomás, Ruben M. F. (2019) Data for Optimization and stability of cell–polymer hybrids obtained by “clicking” synthetic polymers to metabolically labeled cell surface glycans. [Dataset]
(2016) Data for Control of the third dimension in copper-based square-lattice antiferromagnets. [Dataset]
Gotze, Kathrin, Pearce, Matthew J., Coak, Matthew John, Goddard, Paul, Grockowiak, Audrey, Coniglio, William, Tozer, Stanley, Graf, David, Maple, M Brian, Ho, Pei-Chun, Brown, Matthew and Singleton, John (2022) Data for Pressure-induced shift of effective Ce valence, Fermi energy and phase boundaries in CeOs4Sb12. [Dataset]
Goura, Joydeb, Brambleby, Jamie, Topping, Craig V., Goddard, Paul, Narayanan, Ramakirushnan Suriya, Bar, Arun Kumar and Chandrasekhar, Vadapalli (2016) Data for Heterometallic trinuclear {CoIIILnIII} (Ln = Gd, Tb, Ho and Er) complexes in a bent geometry. Field-induced single-ion magnetic behavior of the ErIII and TbIII analogues. [Dataset]
Graham, Abigail J., Zultak, Johanna, Hamer, Matthew J., Zólyomi, Viktor, Magorrian, Samuel, Barinov, Alexei, Kandyba, Viktor, Giampietri, Alessio, Locatelli, Andrea, Genuzio, Francesca, Teutsch, Natalie C., Salazar, Cuauhtémoc, Hine, Nicholas D. M., Fal'ko, Vladimir I., Gorbachev, Roman V. and Wilson, Neil R. (2020) Data for Ghost anti-crossings caused by interlayer umklapp hybridization of bands in 2D heterostructures. [Dataset]
Grant, Nicholas E., Altermatt, Pietro P., Niewelt, Tim, Post, Regina, Kwapil, Wolfram, Schubert, Martin C. and Murphy, John D. (2021) Data for Gallium-doped silicon for high-efficiency commercial passivated emitter and rear solar cells. [Dataset]
Grant, Nicholas E., Kho, T. C., Fong, K. C., Franklin, E., McIntosh, K. R., Stocks, M., Wang, Y., Wang, Er-Chien, Zin, N. S., Murphy, John D. and Blakers, A. (2020) Data for Anodic oxidations : excellent process durability and surface passivation for high efficiency silicon solar cells. [Dataset]
Grant, Nicholas E., Niewelt, Tim, Wilson, Neil R., Wheeler-Jones, Evé, Bullock, James, Al-Amin, Mohammad, Schubert, Martin C., van Veen, André C., Javey, Ali and Murphy, John D. (2017) Data for Superacid-Treated Silicon Surfaces: Extending the Limit of Carrier Lifetime for Photovoltaic Applications. [Dataset]
Grant, Nicholas E., Pain, Sophie, White, Joshua T., Walker, Marc, Prokes, Ivan and Murphy, John D. (2022) Data for Enhanced surface passivation of sub-nanometer silicon dioxide films by superacidic treatments. [Dataset]
Grant, Nicholas E., Pointon, Alex I., Jefferies, Richard, Hiller, Daniel, Han, Yisong, Beanland, Richard, Walker, Marc and Murphy, John D. (2020) Data for Atomic level termination for passivation and functionalisation of silicon surfaces. [Dataset]
Habershon, Scott (2022) Data for Program synthesis of sparse algorithms for wave function and energy prediction in grid-based quantum simulations. [Dataset]
Habershon, Scott (2021) Data for Solving the Schrodinger equation using program synthesis. [Dataset]
Habershon, Scott, Alborzpour, Jonathan and Tew, David P. (2016) Data for Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression. [Dataset]
Habershon, Scott and Baker, Lewis A. Data for Photosynthetic pigment-protein complexes as highly-connected networks : implications for robust energy transport. [Dataset]
Habershon, Scott and Richings, Gareth (2017) Data for Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces. [Dataset]
Habershon, Scott and Richings, Gareth (2017) Data for Direct quantum dynamics using grid-based wavefunction propagation and machine-learned potential energy surfaces. [Dataset] (Submitted)
Habershon, Scott, Richings, Gareth and Robertson, Christopher (2018) Data for Improved on-the-fly MCTDH simulations with many-body-potential tensor decomposition and projection diabatisation. [Dataset]
Habershon, Scott and Richtings, Gareth (2018) Data for MCTDH on-the-fly: efficient grid-based quantum dynamics without pre-computed potential energy surfaces. [Dataset] (Unpublished)
Habershon, Scott and Robertson, Christopher (2017) Data for Harmonic-phase path-integral approximation of thermal quantum correlation functions. [Dataset]
Habershon, Scott, Robertson, Christopher, Hyland, Ross, Lacey, Andrew J. D. and Havens, Sebastian (2021) Dataset for Identifying barrierless mechanisms for benzene formation in the interstellar medium using permutationally-invariant reaction discovery. [Dataset]
Hancox, Ellis, Haddleton, David M., Topham, Paul D., Al-Shok, Lucas, Huband, Steven, Town, James, Greenall, Martin and Derry, Matthew J. (2022) Data for Heterotelechelic homopolymers mimicking high χ – ultralow N block copolymers with sub-2 nm domain size. [Dataset]
Hancox, Ellis, Liarou, Evelina, Town, James S., Jones, Glen R., Layton, Siân A., Huband, Steven, Greenall, Martin J., Topham, Paul D. and Haddleton, David M. (2019) Data for Microphase separation of highly amphiphilic, low N polymers by photoinduced copper-mediated polymerization, achieving sub-2 nm domains at half-pitch. [Dataset]
Hiley, Craig I., Fisher, Janet M., Kashtiban, Reza J., Cibin, Giannantonio, Thompsett, David and Walton, Richard I. (2018) Data for Incorporation of Sb5+ into CeO2 : local structural distortion of the fluorite structure from a pentavalent substituent. [Dataset]
Hinmers, S., Atkinson, G. H., Critoph, Robert E. and van der Pal, Michel (2022) Data for Modelling and analysis of ammonia sorption reactions in halide salts. [Dataset]
Hobson, Christian, Perryman, Michael S., Kirby, Gavin, Clarkson, Guy J. and Fox, David J. (2018) Data for Synthesis of enantiomerically-enriched N-aryl amino-amides via Jocic-type reaction. [Dataset]
Hooper, Thomas J. N., Partridge, Thomas A., Rees, Gregory J., Keeble, Dean Samuel, Powell, Nigel A., Smith, Mark E., Mikheenko, Iryna P., Macaskie, Lynne E., Bishop, Peter T. and Hanna, John V. (2018) Data for Direct solid state NMR observation of the 105Pd nucleus in inorganic compounds and palladium metal systems. [Dataset]
Ishibe, Toru, Gonzalez-Martinez, Natalia, Georgiou, Panagiotis G., Murray, Kathryn A. and Gibson, Matthew I. (2022) Data for Synthesis of poly(2-(methylsulfinyl)ethyl methacrylate) via oxidation of poly(2-(methylthio)ethyl methacrylate) : evaluation of the sulfoxide side chain on cryopreservation. [Dataset]
Ismail, Idil, Robertson, Christopher and Habershon, Scott (2022) Data for Successes and challenges in using machine-learned activation energies in kinetic simulations. [Dataset]
Ismail, Idil, Stuttaford-Fowler, Holly, Ochan-Ashok, Curtis, Robertson, Christopher and Habershon, Scott (2019) Data for Automatic proposal of multi-step reaction mechanisms using a graph-driven search. [Dataset]
Iuga, Dinu, Corlett, Emily K. and Brown, Steven P. (2021) Data for 35 Cl ‐ 1 H heteronuclear correlation MAS NMR experiments for probing pharmaceutical salts. [Dataset]
Kaner, Rebecca A., Allison, Simon A., Faulkner, Alan D., Simpson, Daniel H., Waterfield, Nicholas R., Phillips, Roger M., Roper, David I., Shepherd, Samantha L. and Scott, Peter (2015) Data for Anticancer metallohelices : nanomolar potency and high selectivity. [Dataset]
Kashtiban, Reza J., Burdanova, Maria G., Vasylenko, Andrij, Wynn, Jamie, Medeiros, Paulo V. C., Ramasse, Quentin, Morris, Andrew J., Quigley, David, Lloyd-Hughes, James and Sloan, Jeremy (2021) Data for Linear and helical cesium iodide atomic chains in ultranarrow single-walled carbon nanotubes : impact on optical properties. [Dataset]
Kosol, Simone, Gallo, Angelo, Griffiths, Daniel, Valentic, Timothy R., Masschelein, Joleen, Jenner, Matthew, de los Santos, Emmanuel L. C., Manzi, Lucio, Sydor, Paulina K., Rea, Dean, Zhou, Shanshan, Fülöp, Vilmos, Oldham, Neil J., Tsai, Shiou-Chuan, Challis, Gregory L. and Lewandowski, Józef R. (2019) Data for Structural basis for chain release from the enacyloxin polyketide synthase. [Dataset]
Kunicki, Hannah, Chamberlain, Thomas W., Clarkson, Guy J., Kashtiban, Reza J., Hooper, Joseph E., Dawson, Daniel M., Ashbrook, Sharon E. and Walton, Richard I. (2018) Data for An expanded MIL-53-type coordination polymer with a reactive pendant ligand. [Dataset]
Laker, Zachary P. L., Marsden, Alexander J., De Luca, Oreste, Della Pia, Ada, Alves Perdigão, Luis M., Costantini, Giovanni and Wilson, Neil R. (2017) Data for Monolayer-to-thin-film transition in supramolecular assemblies: the role of topological protection. [Dataset]
Lermyte, Frederik, Everett, James, Lam, Yuko P. Y., Wootton, Christopher, Brooks, Jake, Barrow, Mark P., Telling, Neil D., Sadler, P. J., O'Connor, Peter B. and Collingwood, Joanna F. (2019) Data for Metal ion binding to the amyloid beta monomer studied by native top-down FTICR mass spectrometry. [Dataset]
Levey, Katherine J., Edwards, Martin A., White, Henry S. and Macpherson, Julie V. (2022) Data for Finite element modeling of the combined faradaic and electrostatic contributions to the voltammetric response of monolayer redox films. [Dataset]
Levey, Katherine J., Edwards, Martin A., White, Henry S. and Macpherson, Julie V. (2023) Dataset for Simulation of the cyclic voltammetric response of an outer-sphere redox species with inclusion of electrical double layer structure and ohmic potential drop. [Dataset]
Li, Jian-Hao and Hine, Nicholas (2018) Dataset for Photophysics and photochemistry of DNA molecules : electronic excited states leading to thymine dimerization. [Dataset]
Lifanov, Yuri (2016) Data for Nucleation barrier reconstruction via the seeding method in a lattice model with competing nucleation pathways. [Dataset]
Lockey, Christine, Young, Hannah, Brown, Jessica and Dixon, Ann M. (2022) Data for Characterization of interactions within the Igα/Igβ transmembrane domains of the human B-cell receptor provides insights into receptor assembly. [Dataset]
Loh, Siow Mean, Xia, Xue, Wilson, Neil R. and Hine, Nicholas (2021) Data for Strong in-plane anisotropy in the electronic properties of doped transition metal dichalcogenides exhibited in W1-xNbxS2. [Dataset]
Longbottom, Sarah and Brommer, Peter (2019) Data for Uncertainty quantification for classical effective potentials: an extension to potfit. [Dataset]
Lucio, Anthony J. and Macpherson, Julie V. (2020) Data for Combined voltammetric measurement of pH and free chlorine speciation using a micro-spot sp2 bonded carbon - boron doped diamond electrode. [Dataset]
Macpherson, Julie V., Hussein, Haytham E. M., Wood, Georgia, Houghton, Daniel, Walker, Marc, Han, Yisong, Zhao, Pei and Beanland, Richard (2022) Data to support: 'Electron beam transparent boron doped diamond electrodes for combined electrochemistry─transmission electron microscopy'. [Dataset]
Mandal, Dipanjan and Quigley, David (2022) Data for Kinetic control of competing nuclei in a dimer lattice-gas model. [Dataset]
Mandal, Dipanjan and Quigley, David (2021) Data for Nucleation rate in the two dimensional Ising model in the presence of random impurities. [Dataset]
Mann, Sarah K., Brown, Steven P. and MacFarlane, Douglas R. (2020) Data for Structure effects on the ionicity of protic ionic liquids. [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, Józef R. and Brown, Steven P. (2020) Data for MAS NMR investigation of molecular order in an ionic liquid crystal. [Dataset]
Mann, Sarah K., Pham, Tran N., McQueen, Lisa L., Lewandowski, Józef 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]
Manna, Soumen, Manna, Subal Chandra, Mistri, Soumen, Bhunia, Apurba, Zangrando, Ennio, Puschmann, Horst, Goddard, Paul and Ghannadzadeh, S. (2018) Data for discrete and 1D polymeric copper(II) complexes of tetranuclear cubane-like units : structural and magnetic characterization. [Dataset]
Manson, Jamie, Curley, Samuel P. M., Williams, Robert C., Walker, David, Goddard, Paul, Ozarowski, Andrew, Johnson, Roger D., Vibhakar, Anuradha, Villa, Danielle, Rhodehouse, Melissa, Birnbaum, Serena M. and Singleton, John (2021) Data for Controlling magnetic anisotropy in a zero-dimensional S = 1 magnet using isotropic cation substitution. [Dataset]
(2020) Data for Enhancing easy-plane anisotropy in bespoke Ni(II) quantum magnets. [Dataset]
Marsh, Andrew, Casey-Green, Katherine, Probert, Fay, Withall, David M., Mitchell, Daniel A., Dilly , Suzanne J., James, Sean G., Dimitri, Wade, Ladwa, Sweta R. L., Taylor, Paul C. and Singer, Donald R. J. (2015) Data for Simvastatin sodium salt and fluvastatin interact with human gap junction gamma-3 protein. [Dataset]
Marshall, Jessica M., Walker, David and Thomas, Pam A. (2020) Data for HRXRD study of the Theoretical densities of novel reactive sintered boride candidate neutron shielding materials. [Dataset]
Marton, Huba L., Styles, Kathryn, Kilbride, Peter, Sagona, Antonia P. and Gibson, Matthew I. (2021) Data for Polymer-mediated cryopreservation of bacteriophages. [Dataset]
Martín-Yerga, Daniel, Kang, Minkyung and Unwin, Patrick R. (2021) Data for Scanning electrochemical cell microscopy (SECCM) in a glovebox: Structure-activity correlations in the early stages of solid-electrolyte interphase (SEI) formation on graphite. [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]
McLeod, Lucy, Spikes, Geoffery H., Kashtiban, Reza J., Walker, Marc, Chadwick, Alan V., Sharman, Jonathan D.B. and Walton, Richard I. (2019) Data for Structures of mixed manganese ruthenium oxides (Mn1−xRux)O2 crystallised under acidic hydrothermal conditions. [Dataset]
Mitchell, Daniel A., Fayter, Alice, Deller, Robert C., Hasan, Muhammad, Gutierrez-Marcos, José F. and Gibson, Matthew I. (2019) Data for Ice-recrystallization inhibiting polymers protect proteins against freeze-stress and enable glycerol-free cryostorage. [Dataset]
Morris, Peter D., McPherson, Ian J., Meloni, Gabriel N. and Unwin, Patrick R. (2020) Data for Nanoscale kinetics of amorphous calcium carbonate precipitation in H2O and D2O. [Dataset]
Morris, Peter D. J., McPherson, Ian J., Edwards, Martin A., Kashtiban, Reza J., Walton, Richard I. and Unwin, Patrick R. (2020) Data for Electric field-controlled synthesis and characterisation of single metal-organic-framework (MOF) nanoparticles. [Dataset]
Mostaed, Ali, Balakrishnan, Geetha, Lees, Martin R., Yasui, Yukio, Chang, Lieh-Jeng and Beanland, R. (2017) Data for Atomic structure study of the pyrochlore Yb2Ti2O7 and its relationship with low-temperature magnetic order. [Dataset]
Mousley, Philip J., Burrows, Christopher W., Nicklin, Chris and Bell, Gavin R. (2022) Data for Structure of strained low-dimensional Sb by in situ surface X-ray diffraction. [Dataset]
Murray, Kathryn, Tomás, Ruben M. F. and Gibson, Matthew I. (2020) Data for Low DMSO cryopreservation of stem cells enabled by macromolecular cryoprotectants. [Dataset]
Murray-Watson, Rebecca J. and Pike, Sebastian D. (2020) Data for Exploring the synthesis and coordination chemistry of pentafluorophenylcopper : organocopper polyanions and coordination networks. [Dataset]
Neniškis, Algirdas, Račkauskaitė, Dovilė, Shi, Qixun, Robertson, Aiden, Marsh, Andrew, Ulčinas, Artūras, Valiokas, Ramūnas, 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]
Oozeerally, Ryan, Burnett, David L., Chamberlain, Thomas W., Kashtiban, Reza J., Huband, Steven, Walton, Richard I. and Degirmenci, Volkan (2021) Data for Systematic modification of UiO‐66 metal‐organic frameworks for glucose conversion into 5‐hydroxymethyl furfural in water. [Dataset]
(2020) Data for Extremely well-isolated 2D spin-1/2 antiferromagnetic Heisenberg layers with small exchange coupling in the molecular-based magnet CuPOF. [Dataset]
Pain, Sophie, Khorani, Edris, Niewelt, Tim, Wratten, Ailish, Paez Fajardo, Galo J., Winfield, Ben, Bonilla, Ruy S., Walker, Marc, Piper, Louis F. J., Grant, Nicholas E. and Murphy, John D. (2022) Data for Electronic characteristics of ultra-thin passivation layers for silicon photovoltaics. [Dataset]
Pain, Sophie, Khorani, Edris, Niewelt, Tim, Wratten, Ailish, Walker, Marc, Grant, Nicholas E. and Murphy, John D. (2023) Data to support "Stable chemical enhancement of passivating nanolayer structures grown by atomic layer deposition on silicon". [Dataset] (In Press)
Pain, Sophie L., Grant, Nicholas E. and Murphy, John D. (2021) Data for Room temperature enhancement of electronic materials by superacid analogues. [Dataset]
Pain, Sophie L., Khorani, Edris, Yadav, Anup, Niewelt, Tim, Leimenstoll, Antonio, Healy, Brendan F. M., Walker, Marc, Walker, David, Grant, Nicholas E. and Murphy, John D. (2023) Dataset to support - "Influence of co-reactants on surface passivation by nanoscale hafnium oxide layers grown by atomic layer deposition on silicon". [Dataset]
Patias, Georgios, Wemyss, Alan M., Efstathiou, Spyridon, Town, James, Atkins, Christophe J., Shegiwal, Ataulla, Whitfield, Richard and Haddleton, David M. (2019) Data for methacrylate and acrylate diblock copolymers via end-capping using a combination of CCTP and FRP. [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]
Pertiwi, Ralentri, Oozeerally, Ryan, Burnett, David L., Chamberlain, Thomas W., Cherkasov, Nikolay, Walker, Marc, Kashtiban, Reza J., Krisnandi, Yuni K., Degirmenci, Volkan and Walton, Richard I. (2019) Data for Replacement of chromium by non-toxic metals in Lewis-Acid MOFs: assessment of stability as glucose conversion catalysts. [Dataset]
Peters, Jonathan J. P., Bristowe, Nicholas C., Rusu, Dorin, Apachitei, Geanina, Beanland, Richard, Alexe, M. (Marin) and Sánchez, Ana M. (2020) Data for Polarisation screening mechanisms at La0.7Sr0.3MnO3-PbTiO3 interfaces. [Dataset]
Peters, Jonathan J. P., Brunier, Alan, Iqbal, Affan, Alexe, Marin and Sánchez, Ana M. (2020) Data for Structural and photoelectric properties of tensile strained BiFeO3. [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]
Pointon, A. I., Grant, Nicholas E., Wheeler-Jones, Evé, Altermatt, P. P. and Murphy, John D. (2018) Data for Superacid-derived surface passivation for measurement of ultra-long lifetimes in silicon photovoltaic materials. [Dataset]
Pointon, A. I., Grant , Nicholas E., Bonilla, R. S., Wheeler-Jones, Evé, Walker, Marc, Wilshaw, P. R., Dancer, Claire E. J. and Murphy, John D. (2019) Data for Exceptional surface passivation arising from bis(trifluoromethanesulfonyl)-based solutions. [Dataset]
Pointon, Alex I., Grant, Nicholas E., Pain, Sophie, White, Joshua T. and Murphy, John D. (2020) Data for Sub-2 cm/s passivation of silicon surfaces by aprotic solutions. [Dataset]
Pöppler, 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]
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]
Rajan, Teena S., Read, Tania L., Abdalla, Aya, Patel, Bhavik A. and Macpherson, Julie V. (2020) Data for Ex vivo electrochemical pH mapping of the gastrointestinal tract in the absence and presence of pharmacological agents. [Dataset]
Ratamero, Erick Martins and Römer, Rudolf A. (2017) Data for touching proteins with virtual bare hands: how to visualize protein-drug complexes and their dynamics in virtual reality. [Dataset]
Raval, Parth, Trébosc, 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 Cl–H–H and N–H–H proximities in molecular solids. [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]
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]
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]
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]
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]
Richings, Gareth and Habershon, Scott (2020) Data for A new diabatization scheme for direct quantum dynamics : procrustes diabatization. [Dataset]
Richings, Gareth W. and Habershon, Scott (2020) Data for Direct grid-based nonadiabatic dynamics on machine-learned potential energy surfaces : application to spin-forbidden processes. [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]
Robertson, Christopher and Habershon, Scott (2019) Data for Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry. [Dataset]
Robertson, Christopher and Habershon, Scott (2021) Data for Simple position and orientation preconditioning scheme for minimum energy path calculations. [Dataset]
Robertson, Christopher, Ismail, Idil and Habershon, Scott (2020) Data for Traversing dense networks of elementary chemical reactions to predict minimum-energy reaction mechanisms. [Dataset]
Rutter, Gil (2017) Data for Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N. [Dataset]
Shegiwal, Ataulla, Wemyss, Alan M., Liarou, Evelina, Town, James, Patias, Georgios, Atkins, Christophe J., Marathianos, Arkadios, Lester, Daniel, Efstathiou, Spyridon and Haddleton, David M. (2020) Data for Polymerisable surfactants for polymethacrylates using catalytic chain transfer polymerisation (CCTP) combined with sulfur free-RAFT in emulsion polymerisation. [Dataset]
Shi, Huayun, Imberti, Cinzia, Clarkson, Guy J. and Sadler, Peter J. (2020) Data for Axial functionalisation of photoactive diazido platinum(IV) anticancer complexes. [Dataset]
Shi, Huayun, Imberti, Cinzia, Huang, Huaiyi, Hands-Portman, Ian and Sadler, Peter J. (2020) Data for Biotinylated photoactive Pt(IV) anticancer complexes. [Dataset]
Shi, Huayun, Romero-Canelón, Isolda, Hreusova, Monika, Novakova, Olga, Venkatesh, V., Habtemariam, Abraha, Clarkson, Guy J., Song, Ji-Inn, Brabec, Viktor and Sadler, Peter J. (2018) Data for Photoactivatable cell-selective dinuclear trans-diazidoplatinum(IV) anticancer prodrugs. [Dataset]
Sloan, Jeremy, Patrick, Christopher, Ramasse, Quentin, Walton, Richard I. and Kashtiban, Reza J. (2023) Data for Picoperovskites : the smallest conceivable isolated halide perovskite structures formed within carbon nanotubes. [Dataset]
Sosso, Gabriele C. (2023) Data for Understanding the emergence of the boson peak in molecular glasses. [Dataset]
Sosso, Gabriele C., Backus, Ellen, Sudera, Prerna, Backes, Anna T., Michaelides, Angelos, Whale, Thomas F., Fröhlich-Nowoisky, Janine and Bonn, Mischa (2022) Data for The role of structural order in heterogeneous ice nucleation. [Dataset]
Stubbs, Christopher, Congdon, Thomas R. and Gibson, Matthew I. (2019) Data for Photo-polymerisation and study of the ice recrystallisation inhibition of hydrophobically modified poly(vinyl pyrrolidone) co-polymers. [Dataset]
Stubbs, Christopher D., Murray, Kathryn, Ishibe, Toru, Mathers, Robert T. and Gibson, Matthew I. (2020) Data for Combinatorial biomaterials discovery strategy to identify new macromolecular cryoprotectants. [Dataset]
Stubbs, Christopher D. (David), Wilkins, Laura E., Fayter, Alice, Walker, Marc and Gibson, Matthew I. (2018) Data for Multivalent presentation of ice recrystallization inhibiting polymers on nanoparticles retains activity. [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]
Szell, Patrick M. J., Lewandowski, Józef 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]
Tamainot-Telto, Zacharie, Metcalf, Steven J. and Ng Yande, Neilson (2022) Data for Adsorption solar air conditioning system for Singapore climate. [Dataset]
Tognetti, Jacqueline, Franks, W. Trent, Lewandowski, Józef 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]
Tomás, Ruben M. F., Martyn, Benjamin T., Bailey, Trisha L. and Gibson, Matthew I. (2018) Data for Engineering cell surfaces by covalent grafting of synthetic polymers to metabolically-labeled glycans. [Dataset]
Town, James S., Jones, Glen R. and Haddleton, David M. (2020) Data for MALDI-LID-ToF/ToF analysis of statistical and diblock polyacrylate copolymers. [Dataset]
Tully, Joshua J., Zhang, Zhaoyan, Terrero Rodríguez, Irina M., Butcher, Lee M. and Macpherson, Julie V. (2022) Data for Versatile DIY route for incorporation of a wide range of electrode materials into rotating ring disk electrodes. [Dataset]
Vashishtha, Parth, Nutan, Gautam V., Griffith, Benjamin E., Fang, Yanan, Giovanni, David, Jagadeeswararao, Metikoti, Sum, Tze Chien, Mathews, Nripan, Mhaisalkar, Subodh G., Hanna, John V. and White, Tim (2020) Data for Cesium copper iodide tailored nanoplates and nanorods for blue, yellow, and white emission. [Dataset]
Venâncio, 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]
Venâncio, Tiago, Oliveira, Lyege Magalhaes, Pawlak, Tomasz, Ellena, Javier, Boechat, Nubia and Brown, Steven P. (2018) Data for The use of variable temperature 13C solid‐state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate. [Dataset]
Walton, Richard I. (2022) Data for In situ X-ray scattering of the crystallisation of basic magnesium chlorides using a laboratory instrument. [Dataset]
Walton, Richard I. (2023) Data for Order and disorder in cerium-rich ceria-zirconia solid solutions revealed from reverse Monte Carlo analysis of neutron and X-ray total scattering. [Dataset]
Walton, Richard I. (2018) Data for Pair distribution function analysis of structural disorder by nb5+ inclusion in ceria: evidence for enhanced oxygen storage capacity from under-coordinated oxide. [Dataset]
Walton, Richard I. (2017) Data for Structural Disorder in (Bi, M)2(Fe, Mn, Bi)2O6+x (M = Na or K) Pyrochlores Seen from Reverse Monte Carlo Analysis of Neutron Total Scattering. [Dataset]
Walton, Richard I., Burnett, David L., Petrucco, Enrico, Kashtiban, Reza J., Parker, Stewart F. and Sharman, Jonathan F. (2021) Data for Exploiting the flexibility of the pyrochlore composition for acid-resilient Iridium oxide electrocatalysts in proton exchange membranes. [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 solid–electrolyte interphase in Li-ion Batteries. [Dataset]
Webber, Amy L. and Brown, Steven P. (2015) Data for Self-assembled oligoanilinic nanosheets : molecular structure revealed by solid-state NMR spectroscopy. [Dataset]
Webber, Amy L., Yates, Jonathan R., Zilka, Miri, Sturniolo, Simone, Uldry, Anne-Christine, Corlett, Emily K., Pickard, Chris J., Pérez-Torralba, Marta, Garcia, M. Angeles, Santa María, D., Claramunt, Rosa M. and Brown, Steven P. (2020) Data for Weak intermolecular CH···N hydrogen bonding : determination of 13CH-15N hydrogen-bond mediated J couplings by solid-state NMR spectroscopy and first-principles calculations. [Dataset]
Whale, Thomas F. (2022) Data for Disordering effect of the ammonium cation accounts for anomalous enhancement of heterogeneous ice nucleation. [Dataset]
Wheeler-Jones, Evé, Loveridge, Melanie and Walton, Richard I. (2021) Data for Investigating the influence of synthesis route on the crystallinity and rate capability of niobium pentoxide for energy storage. [Dataset]
White, T. W. (Thomas W.), Duncan, David A., Fortuna, S. (Sara), Wang, Yong-Lei, Moreton, Ben, Lee, Tien-Lin, Blowey, Phil J., Costantini, Giovanni and Woodruff, D. P. (2017) Data for A structural investigation of the interaction of oxalic acid with Cu(110). [Dataset]
White, Thomas. W. , Martsinovich, Natalia, Troisi, Alessandro and Costantini, Giovanni (2018) Data for Quantifying the ‘subtle interplay’ between intermolecular and molecule-substrate interactions in molecular assembly on surfaces. [Dataset]
Wilkins, Laura E., Hasan, Muhammad, Fayter, Alice E. R., Biggs, Caroline I., Walker, Marc and Gibson, Matthew I. (2019) Data for Site-specific conjugation of antifreeze proteins onto polymer-stabilized nanoparticles. [Dataset]
(2020) Data for Near-ideal molecule-based Haldane spin chain. [Dataset]
Wood, Georgia F., Rodríguez, Irina M. Terrero, Tully, Joshua J., Chaudhuri, Shayantan and Macpherson, Julie V. (2022) Data for Electrochemical ozone generation using compacted high pressure high temperature synthesized boron doped diamond microparticle electrodes. [Dataset]
Wood, Georgia F., Zvoriste-Walters, Carmen, Munday, Mark, Newton, Mark E., Shkirskiy, Viacheslav, Unwin, Patrick R. and Macpherson, Julie V. (2020) Data for High pressure high temperature synthesis of highly boron doped diamond microparticles and porous electrodes for electrochemical applications. [Dataset]
Wratten, Ailish, Pain, Sophie L., Walker, David, Renz, A. B., Khorani, Edris, Niewelt, Tim, Grant, Nicholas E. and Murphy, John D. (2023) Data for Mechanisms of silicon surface passivation by negatively charged hafnium oxide thin films. [Dataset]
Wu, M., Murphy, John D., Jiang, J., Wilshaw, P. R. and Wilkinson, A. J. (2018) Data for Microstructural evolution of mechanically deformed polycrystalline silicon for kerfless photovoltaics. [Dataset]
Yule, Lewis C., Daviddi, Enrico, West, Geoffrey D., Bentley, Cameron L. and Unwin, Patrick R. (2020) Data for Surface microstructural controls on electrochemical hydrogen absorption at polycrystalline palladium. [Dataset]
Zhang, Jirui, Liarou, Evelina, Town, James, Li, Yongguang, Wemyss, Alan M. and Haddleton, David M. (2020) Data for Aqueous copper-mediated reversible deactivation radical polymerization (RDRP) utilizing polyetheramine derived initiators. [Dataset]
Zhao, Boyu, Pashley-Johnson, Fred and Wilson, Paul (2022) Data for Aqueous electrochemically-triggered atom transfer radical polymerization. [Dataset]
Zhu, Chongyu, Jinxin, Zhao, Kempe, Kristian, Wilson, Paul, Wang, Jiping , Velkov, Tony , Li, Jian , Davis, Thomas P., Whittaker, Michael R. and Haddleton, David M. (2017) Data for A hydrogel based localized release of colistin for antimicrobial treatment of burn wound infection. [Dataset]
Zhu, Chongyu, Schneider, Elena K., Nikolaou, Vasiliki, Klein, Tobias, Li, Jian, Davis, Thomas P., Whittaker, Michael R., Wilson, Paul, Kempe, Kristian, Velkov, Tony and Haddleton, David M. (2017) Data for Hydrolyzable poly[poly(ethylene glycol) methyl ether acrylate]–colistin prodrugs through copper-mediated photoinduced living radical polymerization. [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]
Zimmermann, Nils E. R., Vorselaars, Bart, Espinosa, Jorge R., Quigley, David, Smith, William R., Sanz, Eduardo, Vega, Carlos and Peters, Baron (2018) Data for NaCl nucleation from brine in seeded simulations : sources of uncertainty in rate estimates. [Dataset]
Öster, Carl, Kosol, Simone, Hartlmuller, Christoph, Lamley, Jonathan M., Iuga, Dinu, Oss, Andres, Org, Mai-Liis, Vanatalu, Kalju, Samoson, Ago, Madl, Tobias and Lewandowski, Józef R. (2017) Data for Characterization of Protein−Protein Interfaces in Large Complexes by Solid-State NMR Solvent Paramagnetic Relaxation Enhancements. [Dataset]
Öster, Carl, Lewandowski, Józef R. and Kosol, Simone (2019) Data for Quantifying microsecond exchange in large protein complexes with accelerated relaxation dispersion experiments in the solid state. [Dataset]
Öster, Carl, Walkowiak, Grzegorz P., Hughes, Dallas E., Spoering, Amy L., Peoples, Aaron J., Catherwood, Anita C., Tod, Julie A., Lloyd, Adrian J., Herrmann, Torsten, Lewis, Kim, Dowson, Christopher G. and Lewandowski, Józef R. (2018) Data for Structural studies suggest aggregation as one of the modes of action for teixobactin. [Dataset]