Computational and Theoretical Chemistry Publications

Cruz-Rodriguez, Lidice and Habershon, Scott (2025) Dataset for "Tethered Gaussian wavepackets for quantum dynamics simulations: Sticking together for better convergence". [Dataset]

Cruz-Rodriguez, Lidice and Habershon, Scott (2025) Tethered Gaussian wavepackets for quantum dynamics simulations : sticking together for better convergence. Journal of Chemical Physics, 163 . 024127. doi:10.1063/5.0271401 ISSN 0021-9606.

Acheson, Kyle and Habershon, Scott (2025) Dataset for 'Exploring new algorithms for molecular vibrational spectroscopy using physics-informed program synthesis'. [Dataset]

Obomighie, Irabonosi, Prentice, Iain J., Lewin-Jones, Peter, Bachtiger, Fabienne, Ramsay, Nathan, Kishi-Itakura, Chieko, Goldberg, Martin W., Hawkins, Tim J., Sprittles, James E., Knight, Heather and Gabriele, Sosso (2025) Data to support 'Understanding pectin cross-linking in plant cells walls'. [Dataset]

Khamis, Noha, Clarkson, Guy J., Habershon, Scott and Wills, Martin (2025) Synthesis of (cyclopentadienone)iron(NHC)(dicarbonyl) complexes and a comparison of their reactivity in hydrogenation, transfer hydrogenation, and hydrosilylation of ketones. Organometallics, 44 (12). pp. 1267-1275. doi:10.1021/acs.organomet.5c00100 ISSN 0276-7333.

Graham, Chris L. B., Rodrigues, Christopher D. A. and Stansfeld, Phillip J. (2023) ConservFold : conservation to 3D structure generator. [Online]. (https://zenodo.org/records/10062829 ). Zenodo: .

von Kügelgen, Andriko, Cassidy, C. Keith, van Dorst, Sofie, Pagani, Lennart L., Batters, Christopher, Ford, Zephyr, Löwe, Jan, Alva, Vikram, Stansfeld, Phillip J. and Bharat, Tanmay A. M. (2024) Membraneless channels sieve cations in ammonia-oxidizing marine archaea. Nature, 630 (8015). pp. 230-236. doi:10.1038/s41586-024-07462-5 ISSN 1476-4687.

Bartok-Partay, Livia (2024) Data for Phase properties of the finite range Wang-Frenkel potential. [Dataset]

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, 26 (18). pp. 13862-13874. doi:10.1039/D4CP00050A ISSN 1463-9076.

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, 30 (28). e202400308. doi:10.1002/chem.202400308 ISSN 1521-3765.

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, 12 (17). pp. 10059-10071. doi:10.1039/D3TA08096J ISSN 2050-7488.

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.