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

Group by: No Grouping | Authors/Creators | Item Type

Number of items: 37.

Article

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

Crystal structure prediction of energetic materials - Joseph Edward Arnold and Graeme M. Day

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.

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

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

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

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

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

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