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Computational and Theoretical Chemistry Publications

WRAP: Warwick Research Archive Portal: Author is "Sosso", "Stansfeld", "Partay", "Notman", "Karasulu", "Maurer", "Habershon" AND Divisions matches any of "Science". Results ordered -Date Deposited.
Bartok-Partay, Livia (2024) Dataset to support : Phase properties of the finite range Wang-Frenkel potential. [Dataset] (Unpublished)
Klein, Benedikt P., Stoodley, Matthew, Morgan, Dylan, Rochford, Luke A., Williams, Leon B. S., Ryan, Paul T. P., Sattler, Lars, Weber, Sebastian M., Hilt, Gerhard, Liddy, Thomas J., Lee, Tien-Lin, Maurer, Reinhard J. and Duncan, David A. (2024) Probing the role of surface termination in the adsorption of azupyrene on copper. Nanoscale, 16 (11). pp. 5802-5812. doi:10.1039/d3nr04690g ISSN 2040-3372.
Mistry, Jade and Notman, Rebecca (2024) Mechanisms of the drug penetration enhancer propylene glycol interacting with skin lipid membranes. The Journal of Physical Chemistry B, 128 (16). pp. 3885-3897. doi:10.1021/acs.jpcb.3c06784 ISSN 1520-6106.
Bolat, Rustem, Guevara, Jose M., Leinen, Philipp, Knol, Marvin, Arefi, Hadi H., Maiworm, Michael, Findeisen, Rolf, Temirov, Ruslan, Hofmann, Oliver T., Maurer, Reinhard J., Tautz, F. Stefan and Wagner, Christian (2024) Electrostatic potentials of atomic nanostructures at metal surfaces quantified by scanning quantum dot microscopy. Nature Communications, 15 (1). 2259. doi:10.1038/s41467-024-46423-4 ISSN 2041-1723.
Yang, Mingrui, Pártay, Lívia B. and Wexler , Robert B. (2024) Surface phase diagrams from nested sampling. Physical Chemistry Chemical Physics . doi:10.1039/D4CP00050A ISSN 1463-9076. (In Press)
Marmont, Lindsey S., Orta, Anna K., Baileeves, Becca W. A., Sychantha, David, Fernández-Galliano, Ana, Li, Yancheng E., Greene, Neil G., Corey, Robin A., Stansfeld, Phillip J., Clemons, William M. and Bernhardt, Thomas G. (2024) Synthesis of lipid-linked precursors of the bacterial cell wall is governed by a feedback control mechanism in Pseudomonas aeruginosa. Nature Microbiology, 9 (3). pp. 763-775. doi:10.1038/s41564-024-01603-2 ISSN 2058-5276.
Saunders, George J., Spring, Sam, Jayawant, Eleanor, Wilkening, Ina, Roesner, Stefan, Clarkson, Guy J., Dixon, Ann M., Notman, Rebecca and Shipman, Michael (2024) Synthesis and functionalization of azetidine‐containing small macrocyclic peptides. Chemistry – A European Journal . e202400308. doi:10.1002/chem.202400308 ISSN 1521-3765. (In Press)
Whitley, Kevin D., Grimshaw, James, Roberts, David M., Karinou, Eleni, Stansfeld, Phillip J. and Holden, Séamus (2024) Peptidoglycan synthesis drives a single population of septal cell wall synthases during division in Bacillus subtilis. Nature Microbiology, 9 . pp. 1064-1074. doi:10.1038/s41564-024-01650-9 ISSN 2058-5276.
Whitley, Kevin D., Grimshaw, James, Roberts, David M., Karinou, Eleni, Stansfeld, Phillip J. and Holden, Séamus (2024) Peptidoglycan synthesis drives a single population of septal cell wall synthases during division in Bacillus subtilis. Nature Microbiology, 9 . pp. 1064-1074. doi:10.1038/s41564-024-01650-9 ISSN 2058-5276.
Chakraborty, Tanmoy, Monserrat, Bartomeu, Tănase, Alexandru, Walton, Richard I. and Karasulu, Bora (2024) Computational discovery of superior vanadium niobates based cathode materials for next-generation all-solid-State lithium-ion battery applications. Journal of Materials Chemistry A . doi:10.1039/D3TA08096J ISSN 2050-7488. (In Press)
Blow, Katarina E., Whale, Thomas F., Quigley, David and Sosso, Gabriele C. (2024) Understanding the impact of ammonium ion substitutions on heterogeneous ice nucleation. Faraday Discussions, 249 (249). pp. 114-132. doi:10.1039/d3fd00097d ISSN 1364-5498.
Böhning, Jan, Graham, Miles, Letham, Suzanne C., Davis, Luke K., Schulze, Ulrike, Stansfeld, Phillip J., Corey, Robin A., Pearce, Philip , Tarafder, Abul K. and Bharat, Tanmay A. M. (2023) Biophysical basis of filamentous phage tactoid-mediated antibiotic tolerance in P. aeruginosa. Nature Communications, 14 . 8429. doi:10.1038/s41467-023-44160-8 ISSN 2041-1723.
Marmont, Lindsey S., Orta, Anna K., Baileeves, Becca W. A., Sychantha, David, Fernández-Galliano, Ana, Li, Yancheng E., Greene, Neil G., Corey, Robin A., Stansfeld, Phillip J., Clemons Jr., William M. and Bernhardt , Thomas G. (2024) Synthesis of lipid-linked precursors of the bacterial cell wall is governed by a feedback control mechanism in Pseudomonas aeruginosa. Nature microbiology, 9 . pp. 763-775. doi:10.1038/s41564-024-01603-2 ISSN 2058-5276.
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.
Unglert, N., Carrete, J., Pártay, Lívia B. and Madsen, G. K. H. (2023) Neural-network force field backed nested sampling : study of the silicon p−T phase diagram. Physical Review Materials, 7 (12). 123804 . doi:10.1103/PhysRevMaterials.7.123804 ISSN 2475-9953.
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.
Yang, Yiying, Chen, Haoxiang, Corey, Robin A., Morales, Violette, Quentin, Yves, Froment, Carine, Caumont-Sarcos, Anne, Albenne, Cécile, Burlet-Schiltz, Odile, Ranava, David, Stansfeld, Phillip J., Marcoux, Julien and Ieva, Raffaele (2023) LptM promotes oxidative maturation of the lipopolysaccharide translocon by substrate binding mimicry. Nature Communications, 14 (1). 6368. doi:10.1038/s41467-023-42007-w ISSN 2041-1723.
Cassidy, C. Keith, Qin, Zhuan, Frosio, Thomas, Gosink, Khoosheh, Yang, Zhengyi, Sansom, Mark S. P., Stansfeld, Phillip J., Parkinson, John S. and Zhang, Peijun (2023) Structure of the native chemotaxis core signaling unit from phage E-protein lysed E. coli cells. mBio, 14 (5). e00793-23. doi:10.1128/mbio.00793-23 ISSN 2150-7511.
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.
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.