Items where Division is "Current Faculties > Faculty of Engineering and Physical Sciences > Chemistry and Chemical Engineering > Computational Systems Chemistry
Chemistry and Chemical Engineering > Computational Systems Chemistry" and Year is 2023
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Number of items: 37.
Tools to enable the study and translation of supramolecular amphiphiles - Thomas Allam, Dominick E. Balderston, Mandeep K. Chahal, Kira L.F. Hilton, Charlotte K. Hind, Olivia B. Keers, Rebecca J. Lilley, Chandni Manwani, Alix Overton, Precious I.A. Popoola, Lisa R. Thompson, Lisa J. White and Jennifer R. Hiscock
Type: Review
| 2023
Direct momentum imaging of charge transfer following site-selective ionization - Felix Allum, Yoshiaki Kumagai and Kiyonobu Nagaya
Type: Article
| 2023
Linear-scaling density functional theory (DFT) simulations of point, Frenkel and Schottky defects in CeO2 - Nabeel Anwar, Robert M. Harker, Mark T. Storr, Marco Molinari and Chris-Kriton Skylaris
Type: Article
| 2023
Type: Article
| 2023
Reducing overprediction of molecular crystal structures via threshold clustering - Patrick W. V. Butler and Graeme M. Day
Type: Article
| 2023
| Item not available on this server.
Type: Dataset
| 2023
| University of Southampton
Type: Dataset
| 2023
| University of Southampton
Towards the operational window for nitridic and carbidic palladium nanoparticles for directed catalysis - Lucy G. Costley-wood, Khaled Mohammed, Marina Carravetta, Donato Decarolis, Alexandre Goguet, Apostolos Kordatos, Reza Vakili, Haresh Manyar, Erin Mcpake, Chris-Kriton Skylaris, Paul Thompson, Emma K. Gibson and Peter Wells
Type: Article
| 2023
Ethics by design: responsible research & innovation for AI in the food sector - Peter J. Craigon, Justin Sacks, Steve Brewer, Jeremy Frey, Anabel Gutierrez, Naomi Jacobs, Samantha Kanza, Louise Manning, Samuel Munday, Alexsis Wintour and Simon Pearson
Type: Article
| 2023
Type: Dataset
| 2023
| University of Southampton
Time-Resolved X‑ray Photoelectron Spectroscopy: Ultrafast Dynamics in CS2 Probed at the S 2p Edge - Ian Gabalski, Felix Allum, Issaka Seidu, Mathew Britton, Gunter Brenner, Hubertus Bromberger, Mark Brouard, Philip H. Bucksbaum, Michael Burt, James P. Cryan, Taran Driver, Nagitha Ekanayake, Benjamin Erk, Diksha Garg, Eva Gougoula, David Heathcote, Paul Hockett, David M.P. Holland, Andrew J. Howard, Sonu Kumar, Jason W.L. Lee, Siqi Li, Joseph McManus, Jochen Mikosch, Dennis Milesevic, Russell Minns, Simon P. Neville and et al.
Type: Article
| 2023
Type: Dataset
| 2023
| University of Southampton
Prostate cancer tissue classification by multiphoton imaging, automated image analysis and machine learning - Egleidson Frederik Do Amaral Gomes, Eduardo Paulino Junior, Mario F.R. de Lima, Luana A. Reis, Giovanna Paranhos, Marcelo Mamede, Frank Longford, Jeremy G. Frey and Ana Maria de Paula
Type: Article
| 2023
A workflow for identifying viable crystal structures with partially occupied sites applied to the solid electrolyte cubic Li7La3Zr2O12 - Julian Holland, Tom Demeyere, Arihant Bhandari, Felix Hanke, Victor Milman and Chris-Kriton Skylaris
Type: Article
| 2023
Type: Dataset
| 2023
| University of Southampton
Type: Dataset
| 2023
| University of Southampton
Digital research environments: a requirements analysis - Samantha Kanza, Cerys Willoughby, Nicola Knight, Colin Leonard Bird, Jeremy G. Frey and Simon J. Coles
Type: Article
| 2023
Atomistic simulations on the carbidisation processes in Pd nanoparticles - Apostolos Kordatos, Khaled Mohammed, Reza Vakili, Alexandre Goguet, Haresh Manyar, Emma Gibson, Marina Carravetta, Peter Wells and Chris Kriton Skylaris
Type: Article
| 2023
Characterisation of engineered defects in extreme ultraviolet mirror substrates using lab-scale extreme ultraviolet reflection ptychography - Haoyan Lu, Michal Odstrčil, Charles Pooley, Jan Biller, Mikheil Mebonia, Guanze He, Matthew Praeger, Larissa Juschkin, Jeremy Frey and William Brocklesby
Type: Article
| 2023
Modular, multi-robot integration of laboratories: an autonomous workflow for solid-state chemistry - Amy M. Lunt, Hatem Fakhruldeen, Gabriella Pizzuto, Louis Longley, Alexander White, Nicola Rankin, Rob Clowes, Ben Alston, Lucia Gigli, Graeme M. Day, Andrew I. Cooper and Samantha Y. Chong
Type: Article
| 2023
Reflexive governance architectures: Considering the ethical implications of autonomous technology adoption in food supply chains - Louise Manning, Steve Brewer, Peter J. Craigon, Jeremy Frey, Anabel Gutierrez, Naomi Jacobs, Samantha Kanza, Samuel Munday, Justin Sacks and Simon Pearson
Type: Article
| 2023
Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite - PAO-2 lubricant - Dimitrios Mathas, Davide Sarpa, Walter Holweger, Marcus Wolf, Christof Bohnert, Vasilios Bakolas, Joanna Procelewska, Joerg Franke, Philipp Rödel and Chris-Kriton Skylaris
Type: Article
| 2023
Enhanced grand canonical sampling of occluded water sites using nonequilibrium candidate Monte Carlo - Oliver J. Melling, Marley L. Samways, Yunhui Ge, David L. Mobley and Jonathan W. Essex
Type: Article
| 2023
Does a machine-learned potential perform better than an optimally tuned traditional force field?: a case study on fluorohydrins - João Morado, Paul N. Mortenson, J. Willem M. Nissink, Jonathan W. Essex and Chris-kriton Skylaris
Type: Article
| 2023
| Item not available on this server.
Conformational dynamics and putative substrate extrusion pathways of the N-glycosylated outer membrane factor CmeC from Campylobacter jejuni - Kahlan E. Newman and Syma Khalid
Type: Article
| 2023
A novel fold for acyltransferase-3 (AT3) proteins provides a framework for transmembrane acyl-group transfer - Kahlan E. Newman, Sarah N. Tindall, Sophie L. Mader, Syma Khalid, Gavin H. Thomas and Marjan W. Van Der Woude
Type: Article
| 2023
Computational models of amorphous ice for accurate simulation of cryo-EM images of biological samples - James M. Parkhurst, Anna Cavalleri, Maud Dumoux, Mark Basham, Daniel Clare, C. Alistair Siebert, Gwyndaf Evans, James H. Naismith, Angus Kirkland and Jonathan W. Essex
Type: Article
| 2023
Type: Dataset
| 2023
| University of Southampton
Water networks in complexes between proteins and FDA-approved drugs - Marley L. Samways, Hannah E. Bruce Macdonald, Richard D. Taylor and Jonathan W. Essex
Type: Article
| 2023
Computing viscosities of mixtures of ester-based lubricants at different temperatures - Davide Sarpa, Dimitrios Mathas, Vasilios Bakolas, Joanna Procelewska, Joerg Franke, Martin Busch, Philipp Roedel, Christof Bohnert, Marcus Wolf and Chris-Kriton Skylaris
Type: Article
| 2023
Turbulent kinetic energy dissipation rate and associated fluxes in the western tropical Atlantic estimated from ocean glider observations - Peter M.F. Sheehan, Gillian M. Damerell, Philip Leadbitter, Karen J. Heywood and Rob A. Hall
Type: Article
| 2023
Experimental confirmation of a predicted porous hydrogen-bonded organic framework - Caitlin E. Shields, Xue Wang, Thomas Fellowes, Rob Clowes, Linjiang Chen, Graeme M. Day, Anna G. Slater, John W. Ward, Marc A. Little and Andrew I. Cooper
Type: Article
| 2023
Type: Dataset
| 2023
| University of Southampton
X-ray induced coulomb explosion imaging of transient excited-state structural rearrangements in CS2 - James Unwin, Felix Allum, Mathew Britton, Ian Gabalski, Hubertus Bromberger, Mark Brouard, Philip H. Bucksbaum, Taran Driver, Nagitha Ekanayake, Diksha Garg, Eva Gougoula, David Heathcote, Andrew J. Howard, Paul Hockett, David M.P. Holland, Sonu Kumar, Chow-shing Lam, Jason W.L. Lee, Joseph McManus, Jochen Mikosch, Dennis Milesevic, Russell S. Minns, Christina C. Papadopoulou, Christopher Passow, Weronika O. Razmus, Anja Röder, Arnaud Rouzée, Michael Schuurman, Alcides Simao, Albert Słolow, Atia Tul-Noor, Claire Vallance, Tiffany Walmsley, Daniel Rolles, Benjamin Erk, Michael Burt and Ruaridh Forbes
Type: Article
| 2023
Seeking rules governing mixed molecular crystallization - Norbert M. Villeneuve, Joshua Thomas Dickman, Thierry Maris, Graeme M. Day and James D. Wuest
Type: Article
| 2023
Pushing technique boundaries to probe conformational polymorphism - Martin R. Ward, Christopher Taylor, Matthew T. Mulvee, Giulio I. Lampronti, Ana M. Belenguer, Jonathan Steed, Graeme M. Day and Iain D.H. Oswald
Type: Article
| 2023
Reducing affinity as a strategy to boost immunomodulatory antibody agonism - Xiaojie Yu, Christian Orr, H.T. Claude Chan, Sonya James, Christine A. Penfold, Jinny Kim, Tatyana Inzhelevskaya, C. Ian Mockridge, Kerry L. Cox, Jonathan W. Essex, Ivo Tews, Martin J. Glennie and Mark S. Cragg
Type: Article
| 2023