Items where Department is "Chemistry"

Journal Article

Acter, Thamina, Son, Seungwoo, Kim, Donghwi, Yim, Un Hyuk, Barrow, Mark P., Shi, Quan, Uddin, Nizam and Kim, Sunghwan (2023) Environmental petroleomics – application of ultrahigh-resolution mass spectrometry for molecular-level understanding of the fate of spilled oils. Trends in Environmental Analytical Chemistry, 40 . e00212. doi:10.1016/j.teac.2023.e00212 ISSN 2214-1588.

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.

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.

Ansell, T. Bertie, Song, Wanling, Coupland, Claire E., Carrique, Loïc, Corey, Robin A., Duncan, Anna L., Cassidy, C. Keith, Geurts, Maxwell M. G., Rasmussen, Tim, Ward, Andrew B., Siebold, Christian, Stansfeld, Phillip J. and Sansom, Mark S. P. (2023) LipIDens : simulation assisted interpretation of lipid densities in cryo-EM structures of membrane proteins. Nature Communications, 14 (1). 7774. doi:10.1038/s41467-023-43392-y ISSN 2041-1723.

Baklanov, Aleksandr, Küchle, Johannes T., Duncan, David A., Ryan, Paul T. P., Maurer, Reinhard J., Schwarz, Martin, Rascon, Eduardo Corral, Piquero-Zulaica, Ignacio, Ngo, Huynh Thien, Riss, Alexander, Allegretti, Francesco and Auwärter, Willi (2023) Zinc-porphine on coinage metal surfaces : adsorption configuration and ligand-induced central atom displacement. The Journal of Physical Chemistry C, 127 (15). pp. 7501-7512. doi:10.1021/acs.jpcc.3c00232 ISSN 1932-7447.

Barker, Xavier E. Ramirez, Costa, Goncalo, Stantchev, Rayko I., Hernandez-Serrano, Arturo I., Nurumbetov, Gabit, Haddleton, David M. and Pickwell-MacPherson, Emma (2023) Monitoring the terahertz response of skin beneath transdermal drug delivery patches using sparse deconvolution. IEEE Transactions on Terahertz Science and Technology, 13 (5). pp. 503-510. doi:10.1109/TTHZ.2023.3292546 ISSN 2156-342X.

Barnard, Trent, Tseng, Steven, Darby, James, Bartók, Albert P., Broo, Anders and Sosso, Gabriele C. (2023) Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor. Molecular Systems Design & Engineering . doi:10.1039/D2ME00149G ISSN 2058-9689.

Barnes, Thomas J., Payne, Jack and Pike, Sebastian D. (2023) Synthesis of a nanoscale Cu(ii)31-oxo-carboxylate cluster, and effect of Cu–oxo cluster size on visible-light absorption. Chemical Communications, 59 (1). pp. 59-62. doi:10.1039/D2CC05478G ISSN 1359-7345.

Bayless, Adam M., Chen, Sisi, Ogden, Sam C., Xu, Xiaoyan, Sidda, John D., Manik, Mohammad K., Li, Sulin, Kobe, Bostjan, Ve, Thomas, Song, Lijiang, Grant, Murray R., Wan, Li and Nishimura, Marc T. (2023) Plant and prokaryotic TIR domains generate distinct cyclic ADPR NADase products. Science Advances, 9 (11). eade8487. doi:10.1126/sciadv.ade8487 ISSN 2375-2548.

Bellchambers, Philip, Henderson, Charlie, Abrahamczyk, Szymon, Choi, Seungsoo, Lee, Jin‐Kyun and Hatton, Ross A. (2023) High performance transparent silver grid electrodes for organic photovoltaics fabricated by selective metal condensation. Advanced Materials, 35 (21). 2300166. doi:10.1002/adma.202300166 ISSN 0935-9648.

Bissoyi, Akalabya, Tomás, Ruben M. F., Gao, Yanan, Guo, Qiongyu and Gibson, Matthew I. (2023) Cryopreservation of liver-cell spheroids with macromolecular cryoprotectants. ACS Applied Materials & Interfaces, 15 (2). pp. 2630-2638. doi:10.1021/acsami.2c18288 ISSN 1944-8244.

Blow, Katarina E., Tribello, Gareth A., Sosso, Gabriele C. and Quigley, David (2023) Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation. The Journal of Chemical Physics, 158 (22). 224102 . doi:10.1063/5.0152343 ISSN 1089-7690.

Braxton, Emily, Fox, David J., Breeze, Ben G., Tully, Joshua J., Levey, Katherine J., Newton, Mark E. and Macpherson, Julie V. (2023) Electron paramagnetic resonance for the detection of electrochemically generated hydroxyl radicals : issues associated with electrochemical oxidation of the spin trap. Measurement Science Au, 3 (1). pp. 21-31. doi:10.1021/acsmeasuresciau.2c00049 ISSN 2694-250X.

Brinkert, Katharina, Zhuang, Changping, Escriba-Gelonch, Marc and Hessel, Volker (2023) The potential of catalysis for closing the loop in human space exploration. Catalysis Today, 423 . 114242. doi:10.1016/j.cattod.2023.114242 ISSN 09205861.

Brito, Milena Lima, Huband, Steven, Walker, Marc, Walton, Richard I. and de Sousa Filho, Paulo C. (2023) Nanoporous YVO4 as a luminescent host for probing molecular encapsulation. Chemical Communications, 59 (76). pp. 11393-11396. doi:10.1039/D3CC03501H ISSN 1359-7345.

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) 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. Chemical Science, 14 (3). pp. 675-683. doi:10.1039/d2sc05671b ISSN 2041-6539.

Bugden, Frances E., Clarkson, Guy J. and Greenhalgh, Mark David (2023) Lithiation‐functionalisation of triazoles bearing electron‐withdrawing N‐substituents : challenges and solutions. European Journal of Organic Chemistry, 26 (5). e202201459. doi:10.1002/ejoc.202201459 ISSN 1434-193X.

Cao, Kaiming, Zhu, Yang, Hou, Zhuanghao, Liu, Manman, Yang, Yanyan, Hu, Hongze, Dai, Yi, Wang, Yu, Yuan, Siming, Huang, Guangming, Mei, Jiaming, Sadler, Peter J. and Liu, Yangzhong (2023) α-Synuclein as a target for metallo-anti-neurodegenerative agents. Angewandte Chemie International Edition, 62 (1). e202215360. doi:10.1002/anie.202215360 ISSN 1433-7851.

Chamberlain, Thomas W., Yasmine, Coulthard, Claire T., Clarkson, Guy J., Degirmenci, Volkan, Krisnandi, Yuni K. and Walton, Richard I. (2023) Optimised synthesis and further structural diversity of ytterbium benzene-1,4-dicarboxylate MOFs. CrystEngComm, 25 (40). pp. 5629-5640. doi:10.1039/d3ce00865g ISSN 1466-8033.

Chatterjee, Koushik, Koczor-Benda, Zsuzsanna, Feng, Xintian, Krylov, Anna I. and Jagau, Thomas-C. (2023) Analytic evaluation of nonadiabatic couplings within the complex absorbing potential equation-of-motion coupled-cluster method. Journal of Chemical Theory and Computation, 19 (17). pp. 5821-5834. doi:10.1021/acs.jctc.3c00514 ISSN 1549-9618.

Chaudhuri, Shayantan, Logsdail, Andrew J. and Maurer, Reinhard J. (2023) Stability of single gold atoms on defective and doped diamond surfaces. The Journal of Physical Chemistry C, 127 (32). pp. 16187-16203. doi:10.1021/acs.jpcc.3c03900 ISSN 1932-7455.

Chen, Faze, Cai, Zexin, Chang, Xiaomeng, Yang, Zhen, Jing, Xiubing, Zhang, Dawei and Tian, Yanling (2023) Reversible bubble transfer on a bioinspired tridirectionally anisotropic lubricant-infused surface. Industrial & Engineering Chemistry Research, 62 (28). pp. 11032-11041. doi:10.1021/acs.iecr.3c01204 ISSN 0888-5885.

Ciocci, Paolo, Valavanis, Dimitrios, Meloni, Gabriel N., Lemineur, Jean‐François, Unwin, Patrick R. and Kanoufi, Frédéric (2023) Optical super‐localisation of single nanoparticle nucleation and growth in nanodroplets. ChemElectroChem, 10 (9). e202201162. doi:10.1002/celc.202201162 ISSN 2196-0216.

Clarkson, Guy J. and Roesner, Stefan (2023) Synthesis of benzofuropyridines and dibenzofurans by a metalation/Negishi cross-coupling/SNAr reaction sequence. The Journal of Organic Chemistry, 88 (1). pp. 684-689. doi:10.1021/acs.joc.2c02111 ISSN 0022-3263.

Coak, Matthew John, Curley, Samuel P. M., Hawkhead, Z., Tidey, Jeremiah P., Graf, D., Clark, S. J., Sengupta, P., Manson, Z. E., Lancaster, T., Goddard, Paul and Manson, J. L. (2023) Asymmetric phase diagram and dimensional crossover in a system of spin-1/2 dimers under applied hydrostatic pressure. Physical Review B (Condensed Matter and Materials Physics), 108 (22). 224431. doi:10.1103/PhysRevB.108.224431 ISSN 2469-9950.

Concilio, Matilde, Garcia Maset, Ramón, Lemonche, Laia Pasquina, Kontrimas, Vito, Song, Ji‐Inn, Rajendrakumar, Santhosh Kalash, Harrison, Freya, Becer, C. Remzi and Perrier, Sébastien (2023) Mechanism of action of oxazoline‐based antimicrobial polymers against staphylococcus aureus : in vivo antimicrobial activity evaluation. Advanced Healthcare Materials . 2301961. doi:10.1002/adhm.202301961 ISSN 2192-2659.

Coverdale, James P. C., Kostrhunova, H., Markova, L., Song, Hualong, Postings, Miles, Bridgewater, Hannah E., Brabec, V. (Viktor), Rogers, Nicola J. and Scott, Peter (2023) Triplex metallohelices have enantiomer-dependent mechanisms of action in colon cancer cells. Dalton Transactions, 52 (20). pp. 6656-6667. doi:10.1039/d3dt00948c ISSN 1477-9234.

Cowden, Adam M., Whittock, Abigail L., Holt, Emily L., Stavros, Vasilios G. and Wills, Martin (2023) Synthesis and characterisation of novel composite sunscreens containing both avobenzone and octocrylene motifs †. RSC Advances , 13 (25). pp. 17017-17027. doi:10.1039/d3ra02252h ISSN 2046-2069.

Cremin, Kelsey , Meloni, Gabriel N., Valavanis, Dimitrios, Soyer, Orkun S. and Unwin, Patrick R. (2023) Can single cell respiration be measured by scanning electrochemical microscopy (SECM)? ACS Measurement Science Au, 3 (5). pp. 361-370. doi:10.1021/acsmeasuresciau.3c00019 ISSN 2694-250X.

Dalton, Jack, Toldo, Josene M., Allais, Florent, Barbatti, Mario and Stavros, Vasilios G. (2023) Understanding the impact of symmetrical substitution on the photodynamics of sinapate esters using gas-phase ultrafast spectroscopy. Journal of Physical Chemistry Letters, 14 (39). pp. 8771-8779. doi:10.1021/acs.jpclett.3c02134 ISSN 1948-7185.

Ding, Xuefei, Costa, Goncalo, Hernandez-Serrano, Arturo I., Stantchev, Rayko I., Nurumbetov, Gabit, Haddleton, David M. and Pickwell-MacPherson, Emma (2023) Quantitative evaluation of transdermal drug delivery patches on human skin with in vivo THz-TDS. Biomedical Optics Express, 14 (3). pp. 1146-1158. doi:10.1364/BOE.473097 ISSN 2156-7085.

Du, Zhi, Liu, Chun, Liu, Zhenqi, Song, Hualong, Scott, Peter, Du, Xiubo, Ren, Jinsong and Qu, Xiaogang (2023) In vivo visualization of enantioselective targeting of amyloid and improvement of cognitive function by clickable chiral metallohelices. Chemical Science, 14 (3). pp. 506-513. doi:10.1039/d2sc05897a ISSN 2041-6520.

Ehibhatiomhan, Austine O., Rahmanpour, Rahman, Farnaud, Sebastien, Bugg, Timothy D. H. and Mendel-Williams, Sharon (2023) Periplasmic expression of Pseudomonas fluorescens peroxidase Dyp1B and site-directed mutant Dyp1B enzymes enhances polymeric lignin degradation activity in Pseudomonas putida KT2440. Enzyme & Microbial Technology, 162 . 110147. doi:10.1016/j.enzmictec.2022.110147 ISSN 0141-0229.

Eickhoff, Lukas, Keßler, Mira, Stubbs, Christopher D., Derksen, Jakob, Viefhues, Martina, Anselmetti, Dario, Gibson, Matthew I., Hoge, Berthold and Koop, Thomas (2023) Ice nucleation in aqueous solutions of short- and long-chain poly(vinyl alcohol) studied with a droplet microfluidics setup. The Journal of Chemical Physics, 158 (15). 154504. doi:10.1063/5.0136192 ISSN 0021-9606.

Emerson-King, Jack and Chaplin, Adrian B. (2023) Template synthesis of an intermediate in silver salt metathesis using a calix[4]arene-based diphosphine ligand. Dalton Transactions, 52 (16). pp. 5044-5046. doi:10.1039/D3DT00567D ISSN 1477-9226.

Emerson-King, Jack, Pan, Sudip, Gyton, Matthew R., Tonner-Zech, Ralf and Chaplin, Adrian B. (2023) Synthesis of a rhodium(III) dinitrogen complex using a calix[4]arene-based diphosphine ligand. Chemical Communications, 59 (15). pp. 2150-2152. doi:10.1039/D2CC06837K ISSN 1359-7345.

Fakhoury, Ziad, Sosso, Gabriele C. and Habershon, Scott (2023) Generating protein folding trajectories using contact-map-driven directed walks. Journal of Chemical Information and Modeling, 63 (7). pp. 2181-2195. doi:10.1021/acs.jcim.3c00023 ISSN 1549-960x.

Fanjul-Mosteirín, Noé, Fonseca, Lucas Polo, Dove, Andrew P. and Sardon, Haritz (2023) Bio-based non-isocyanate poly(hydroxy urethane)s (PHU) derived from vanillin and CO 2 †. Materials Advances, 4 (11). pp. 2437-2448. doi:10.1039/d3ma00111c ISSN 2633-5409.

Franks, W. Trent, Tognetti, Jacqueline and Lewandowski, Józef R. (2023) Slice & Dice : nested spin–lattice relaxation measurements. Physical Chemistry Chemical Physics, 25 (8). pp. 6044-6049. doi:10.1039/d2cp03458a ISSN 1463-9084.

Gao, Yanan, Bissoyi, Akalabya, Kinney, Nina L. H., Whale, Thomas F., Guo, Qiongyu and Gibson, Matthew I. (2023) Proline-conditioning and chemically-programmed ice nucleation protects spheroids during cryopreservation. Chemical Communications, 59 (59). pp. 9086-9089. doi:10.1039/D3CC02252H ISSN 1359-7345.

Garcia Maset, Ramón, Hapeshi, Alexia , Lapage, John, Harrington, Niamh, Littler, Jenny, Perrier, Sébastien and Harrison, Freya (2023) Combining SNAPs with antibiotics shows enhanced synergistic efficacy against S. aureus and P. aeruginosa biofilms. npj Biofilms and Microbiomes, 9 (1). 36. doi:10.1038/s41522-023-00401-8 ISSN 2055-5008.

Gardner, James, Corken, Daniel, Janke, Svenja M., Habershon, Scott and Maurer, Reinhard J. (2023) Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. The Journal of Chemical Physics, 158 (6). 064101 . doi:10.1063/5.0137137 ISSN 0021-9606.

Gardner, James, Habershon, Scott and Maurer, Reinhard J. (2023) Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic dynamics of molecules on metal surfaces. The Journal of Physical Chemistry C, 127 (31). pp. 15257-15270. doi:10.1021/acs.jpcc.3c03591 ISSN 1932-7455.

Ghadim, Ehsan Ezzatpour, Walker, Marc and Walton, Richard I. (2023) Rapid synthesis of cerium-UiO-66 MOF nanoparticles for photocatalytic dye degradation. Dalton Transactions, 52 (32). pp. 11143-11157. doi:10.1039/d3dt00890h ISSN 1477-9226.

Gonzalez-Martinez, Natalia and Gibson, Matthew I. (2023) Post-thaw application of ROCK-inhibitors increases cryopreserved T-cell yield. RSC Medicinal Chemistry, 14 (10). pp. 2058-2067. doi:10.1039/d3md00378g ISSN 2632-8682.

González Moreno, Ana, Woolley, Jack Matthew, Domínguez, Eva, de Cózar, Abel, Heredia, Antonio and Stavros, Vasilios G. (2023) Synergic photoprotection of phenolic compounds present in tomato fruit cuticle : a spectroscopic investigation in solution. Physical Chemistry Chemical Physics, 25 (18). pp. 12791-12799. doi:10.1039/d3cp00630a ISSN 1463-9076.

González-Jiménez, Mario, Barnard, Trent, Russell, Ben A., Tukachev, Nikita V., Javornik, Uroš, Hayes, Laure-Anne, Farrell, Andrew J., Guinane, Sarah, Senn, Hans M., Smith, Andrew J., Wilding, Martin, Mali, Gregor, Nakano, Motohiro, Miyazaki, Yuji, McMillan, Paul, Sosso, Gabriele C. and Wynne, Klaas (2023) Understanding the emergence of the boson peak in molecular glasses. Nature Communications, 14 . 215. doi:10.1038/s41467-023-35878-6 ISSN 2041-1723.

Gregory, Joseph W., Gong, Yuyan, Han, Yisong, Huband, Steven, Walton, Richard I., Hessel, Volker and Rebrov, Evgeny V. (2023) Au/TiO2 coatings for photocatalytic reduction of 4-nitrophenol to 4-aminophenol with green light. Catalysis Today, 418 . 114145. doi:10.1016/j.cattod.2023.114145 ISSN 0920-5861.

Hall, Samuel J., Klein, Benedikt P. and Maurer, Reinhard J. (2023) Characterizing molecule–metal surface chemistry with ab initio simulation of X‑ray absorption and photoemission spectra. The Journal of Physical Chemistry C, 127 (4). pp. 1870-1880. doi:10.1021/acs.jpcc.2c06996 ISSN 1932-7455.

Hayes, Graham, Dias-Barbieri, Beatriz, Yilmaz, Gokhan, Shattock, Robin J. and Becer, C. Remzi (2023) Poly(2-oxazoline)/saRNA polyplexes for targeted and nonviral gene delivery. Biomacromolecules, 24 (11). pp. 5142-5151. doi:10.1021/acs.biomac.3c00683 ISSN 1526-4602.

Hermann, Jan, Stöhr, Martin, Góger, Szabolcs, Chaudhuri, Shayantan, Aradi, Bálint, Maurer, Reinhard J. and Tkatchenko, Alexandre (2023) libMBD : a general-purpose package for scalable quantum many-body dispersion calculations. The Journal of Chemical Physics, 159 (17). 174802. doi:10.1063/5.0170972 ISSN 1089-7690.

Ho, Y. T. Candace, Izoré, Thierry, Kaczmarski, Joe A., Marschall, Edward, Ratnayake, Minuri S., Tailhades, Julien, Steer, David L., Schittenhelm, Ralf B., Tosin, Manuela, Jackson, Colin J. and Cryle, Max J. (2023) Exploring the selectivity and engineering potential of an NRPS condensation domain involved in the biosynthesis of the thermophilic siderophore fuscachelin. Frontiers in Catalysis, 3 . p. 1184959. doi:10.3389/fctls.2023.1184959 ISSN 2673-7841.

Ho, Y. T. Candace, Kaczmarski, Joe A., Tailhades, Julien, Izoré, Thierry, Steer, David L., Schittenhelm, Ralf B., Tosin, Manuela, Jackson, Colin J. and Cryle, Max J. (2023) Not always an innocent bystander : the impact of stabilised phosphopantetheine moieties when studying nonribosomal peptide biosynthesis. Chemical Communications, 59 (53). pp. 8234-8237. doi:10.1039/D3CC01578E ISSN 1359-7345.

(2023) Different doping behaviors of silicon in zinc blende and wurtzite GaAs nanowires : implications for crystal-phase device design. ACS Applied Nano Materials, 6 (13). pp. 11465-11471. doi:10.1021/acsanm.3c01493 ISSN 2574-0970.

Huang, Chuan, Zabala, Daniel, de los Santos, Emmanuel, Song, Lijiang, Corre, Christophe, Alkhalaf, Lona M. and Challis, Gregory L. (2023) Parallelized gene cluster editing illuminates mechanisms of epoxyketone proteasome inhibitor biosynthesis. Nucleic Acids Research, 51 (3). pp. 1488-1499. doi:10.1093/nar/gkad009 ISSN 1362-4962.

Hyun, Sung-Min, Marathianos, Arkadios, Boeck, Parker T., Ghiviriga, Ion, Lester, Daniel W., Sumerlin, Brent S. and Veige, Adam S. (2023) Influence of solvent on cyclic polynorbornene tacticity. Chemical Communications, 59 . pp. 13993-13996. doi:10.1039/d3cc04167k ISSN 1364-548X.

Ismail, Idil, Chaudhuri, Shayantan, Morgan, Dylan, Woodgate, Christopher D., Fakhoury, Ziad, Targett, James M., Pilgrim, Charlie and Maino, Carlo (2023) Eat, sleep, code, repeat : tips for early-career researchers in computational science. The European Physical Journal Plus, 138 (12). pp. 1-17. doi:10.1140/epjp/s13360-023-04732-5 ISSN 2190-5444.

Jacob, Pierre, Hige, Junko, Song, Lijiang, Bayless, Adam, Russ, Dor, Bonardi, Vera, El Kasmi, Farid, Wünsch, Lisa, Yang, Yu, Fitzpatrick, Connor R., McKinney, Brock J., Nishimura, Marc T., Grant, Murray R. and Dangl, Jeffery L. (2023) Broader functions of TIR domains in Arabidopsis immunity. Proceedings of the National Academy of Sciences, 120 (11). e2220921120. doi:10.1073/pnas.2220921120 ISSN 1091-6490.

Jenner, Matthew, Hai, Yang, Nguyen, Hong H., Passmore, Munro, Skyrud, Will, Kim, Junyong, Garg, Neil K., Zhang, Wenjun, Ogorzalek Loo, Rachel R. and Tang, Yi (2023) Elucidating the molecular programming of a nonlinear non-ribosomal peptide synthetase responsible for fungal siderophore biosynthesis. Nature Communications, 14 (1). 2832. doi:10.1038/s41467-023-38484-8 ISSN 2041-1723.

Jia, Lu, Lloyd, Matthew D., Lees, Martin R., Huang, Limin and Walton, Richard I. (2023) Limits of solid solution and evolution of crystal morphology in (La1–xREx)FeO3 perovskites by low temperature hydrothermal crystallization. Inorganic Chemistry, 62 (11). pp. 4503-4513. doi:10.1021/acs.inorgchem.2c04325 ISSN 0020-1669.

Jolley, Michael J., Pathan, Tanveerkhan S., Wemyss, Alan M., Prokes, Ivan, Moharana, Sanghamitra, Wan, Chaoying and Loveridge, Melanie J. (2023) Development and application of a poly(acrylic acid)-grafted styrene–butadiene rubber as a binder system for silicon-graphite anodes in Li-Ion batteries. ACS Applied Energy Materials, 6 (1). pp. 496-507. doi:10.1021/acsaem.2c03489 ISSN 2574-0962.

Judge, Nicola, Georgiou, Panagiotis G., Bissoyi, Akalabya, Ahmad, Ashfaq, Heise, Andreas and Gibson, Matthew I. (2023) High molecular weight polyproline as a potential biosourced ice growth inhibitor : synthesis, ice recrystallization inhibition, and specific ice face binding. Biomacromolecules, 24 (6). pp. 2459-2468. doi:10.1021/acs.biomac.2c01487 ISSN 1525-7797.

Kang, Minkyung, Bentley, Cameron L., Mefford, J. Tyler, Chueh, William C. and Unwin, Patrick R. (2023) Multiscale analysis of electrocatalytic particle activities : linking nanoscale measurements and ensemble behavior. ACS Nano, 17 (21). pp. 21493-21505. doi:10.1021/acsnano.3c06335 ISSN 1936-086X.

Karagoz, P., Khiawjan, S., Marques, M. P. C., Santzouk, S., Bugg, Tim and Lye, G. (2023) Pharmaceutical applications of lignin-derived chemicals and lignin-based materials : linking lignin source and processing with clinical indication. Biomass Conversion and Biorefinery . doi:10.1007/s13399-023-03745-5 ISSN 2190-6815. (In Press)

Karasulu, Bora, Roozeboom, Fred and Mameli, Alfredo (2023) High‐throughput area‐selective spatial atomic layer deposition of SiO 2 with interleaved small molecule inhibitors and integrated back‐etch correction for low defectivity. Advanced Materials . 2301204. doi:10.1002/adma.202301204 ISSN 0935-9648.

Kashtiban, Reza J., Patrick, Christopher E., Ramasse, Quentin, Walton, Richard I. and Sloan, Jeremy (2023) Picoperovskites : the smallest conceivable isolated halide perovskite structures formed within carbon nanotubes. Advanced Materials, 35 (10). 2208575. doi:10.1002/adma.202208575 ISSN 0935-9648.

Kerr, Robert M. (2023) Sensitivity of trefoil vortex knot reconnection to the initial vorticity profile. Physical Review Fluids, 8 (7). 074701 . doi:10.1103/PhysRevFluids.8.074701 ISSN 2469-990X.

Kim, Jongho, Ren, Xinglong, Zhang, Youcheng, Fazzi, Daniele, Manikandan, Suraj, Andreasen, Jens Wenzel, Sun, Xiuming, Ursel, Sarah, Un, Hio‐Ieng, Peralta, Sébastien, Xiao, Mingfei, Town, James S., Marathianos, Arkadios, Roesner, Stefan, Bui, Thanh‐Tuan, Ludwigs, Sabine, Sirringhaus, Henning and Wang, Suhao (2023) Efficient n‐type organic electrochemical transistors and field‐effect transistors based on PNDI‐copolymers bearing fluorinated selenophene‐vinylene‐selenophenes. Advanced Science, 10 (29). 2303837. doi:10.1002/advs.202303837 ISSN 2198-3844.

Kirkman, Tim, Sketcher, Alice, de Morais Barroso, Vinicius, Ishida, Kelly, Tosin, Manuela and Dias, Marcio Vinicius Bertacine (2023) Crystal structure of dihydrofolate reductase from the emerging pathogenic fungus Candida auris. Acta Crystallographica Section D Structural Biology, 79 (8). doi:10.1107/S2059798323004709 ISSN 2059-7983.

Kirkman, Tim, Tan, Suk Fun, Pacheco, Sair Maximo Chavez, Hammer, Alexander, Tosin, Manuela, Coyne, Anthony and Dias, Marcio (2023) Fragment merging strategies with known pyrimidine scaffolds targeting dihydrofolate reductase from Mycobacterium tuberculosis. ChemMedChem, 18 (15). e202300240. doi:10.1002/cmdc.202300240 ISSN 1860-7179.

Kloppenburg, Jan, Bartok-Partay, Livia, Jónsson, Hannes and Caro , Miguel A. (2023) A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces and nanoparticles. Journal of Chemical Physics, 58 (13). 134704 . doi:10.1063/5.0143891 ISSN 0021-9606.

Koczor-Benda, Zsuzsanna, Mateeva, Teodora and Rosta, Edina (2023) Direct Calculation of Electron Transfer Rates with the Binless Dynamic Histogram Analysis Method. The Journal of Physical Chemistry Letters . pp. 9935-9942. doi:10.1021/acs.jpclett.3c02624 ISSN 1948-7185.

Krämer, Tobias, Gyton, Matthew R., Bustos, I., Sinclair, M. J. G., Tan, Sze-yin, Wedge, C. J., Macgregor, S. A. and Chaplin, Adrian B. (2023) Stability and C–H bond activation reactions of palladium(I) and platinum(I) metalloradicals : carbon-to-metal H-atom transfer and an organometallic radical rebound mechanism. Journal of the American Chemical Society, 145 (25). pp. 14087-14100. doi:10.1021/jacs.3c04167 ISSN 0002-7863.

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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

Journal Item

Murray, Kathryn A., Gao, Yanan, Griffiths, Christopher A., Kinney, Nina L. H., Guo, Qiongyu, Gibson, Matthew I. and Whale, Thomas F. (2023) Chemically induced extracellular ice nucleation reduces intracellular ice formation enabling 2D and 3D cellular cryopreservation. JACS Au . ISSN 2691-3704 doi:10.1021/jacsau.3c00056 (In Press)

Pártay, Lívia B., Teich, Erin G. and Cersonsky, Rose K. (2023) Not yet defect-free : the current landscape for women in computational materials research. npj Computational Materials, 9 (1). 98. ISSN 2057-3960 doi:10.1038/s41524-023-01054-z

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]

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]

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]

Fakhoury, Ziad, Sosso, Gabriele C. and Habershon, Scott (2023) Dataset for "Generating protein folding trajectories using contact-map-driven directed walks". [Dataset] (In Press)

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]

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)

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]

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. (2023) Data for Polymorph identification for flexible molecules : linear regression analysis of experimental and calculated solution- and solid-state NMR data. [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]

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., Wheeler-Jones, Evé and Loveridge, Melanie (2023) Data for "A composite of Nb2O5 and MoO2 as a high-capacity high-rate anode material for li-ion batteries". [Dataset] (In Press)