Items where Division is "Current Faculties > Faculty of Engineering and Physical Sciences > Chemistry and Chemical Engineering > Digital and Data-Driven Chemistry
Chemistry and Chemical Engineering > Digital and Data-Driven Chemistry" and Year is 2025
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Number of items: 25.
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Type: Letter
| 2025
| Item availability restricted.
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Data accessibility in the chemical sciences: an analysis of recent practice in organic chemistry journals - Sally Bloodworth, Cerys Willoughby and Simon J. Coles
Type: Article
| 2025
D
Multi-scale modeling and experimental investigation of oxidation behavior in platinum nanoparticles - Tom Demeyere, Husn U. Islam, Tom Ellaby, Misbah Sarwar, David Thompsett and Chris Kriton Skylaris
Type: Article
| 2025
E
Structure-guided disulfide engineering restricts antibody conformation to elicit TNFR agonism - Isabel G. Elliott, Hayden Fisher, H.T. Claude Chan, Tatyana Inzhelevskaya, C. Ian Mockridge, Christine A. Penfold, Patrick J. Duriez, Christian M. Orr, Julie Herniman, Kri T.J. Müller, Jonathan W. Essex, Mark S. Cragg and Ivo Tews
Type: Article
| 2025
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A universal foundation model for transfer learning in molecular crystals - Minggao Feng, Chengxi Zhao, Graeme M. Day, Xenophon Evangelopoulos and Andrew I Cooper
Type: Article
| 2025
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Enhanced CO2 capture performance of mesoporous silica materials with TEPA amine-based deep eutectic solvent: kinetics and mechanism - Hosein Ghaedi, Jiawen Fu, Payam Kalhor, Salman Masoudi Soltani and Ming Zhao
Type: Article
| 2025
| Item availability restricted.
J
Speculative methods for exploring data ethics in food systems - Naomi Jacobs, Justin Sacks, Peter J. Craigon, Stephen Brewer, Jeremy Frey, Anabel Gutierreze, Samantha Pearman-Kanza, Louise Manning, Samuel Munday, Simon Pearson and Alexsis Wintour
Type: Article
| 2025
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Blockchain technology: driving change in the scientific research workflow - Bonnie Lawlor, Stuart Chalk, Jeremy Frey, Kazuhiro Hayashi, David Kochalko, Richard Shute and Mirek Sopek
Type: Article
| 2025
Type: Dataset
| 2025
| University of Southampton
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Reusing chemical data across disciplines: initiatives and common challenges - Fatima Mustafa, Iseult Lynch, Jan Theunis, Anjana Elapavalore, Hiba Mohammed Taha, Jeremy G. Frey, Felix Bach, Christian Bonatto Minella and Leah R. McEwen
Type: Article
| 2025
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Hybridised mechanistic and machine learning digital twins for modelling and optimising chemical processes in flow: a comparative analysis of parallel and series-based hybridisation - Nur Aliya Nasruddin, Nazrul Islam, Sergio Vernuccio and John Oyekan
Type: Article
| 2025
AI4Green4Students: Promoting sustainable chemistry in undergraduate laboratories with an electronic lab notebook - Peace Nwafor, Sahson Gurung, Philip van Krimpen, Lenka Schnaubert, Katherine Jolley, Samantha Pearman-Kanza, Cerys Willoughby and Johnathan Hirst
Type: Article
| 2025
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Nonmetal organic frameworks exhibit high proton conductivity - Megan O'Shaughnessy, Jungwoo Lim, Joseph Glover, Alex R. Neale, Graeme M. Day, Laurence J. Hardwick and Andrew I. Cooper
Type: Article
| 2025
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Resurrecting second harmonic generation (SHG) case study - Matthew Partridge, Stephen Gow, Jack Doyle, Don Cruickshank, Samantha Pearman-Kanza and Jeremy G. Frey
Type: Monograph
| 2025
| University of Southampton
Type: Dataset
| 2025
| University of Southampton
Type: Website
| 2025
| University of Southampton
| Item not available on this server.
Accelerating fragment-based drug discovery using grand canonical nonequilibrium candidate Monte Carlo - William Poole, Marley Luke Samways, Davide Branduardi, Richard D. Taylor, Marcel L. Verdonk and Jonathan W. Essex
Type: Article
| 2025
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Self-consistent quantum linear response with a polarizable embedding environment - Peter Reinholdt, Erik Kjellgren, Karl Michael Ziems, Sonia Coriani, Stephan P.A. Sauer and Jacob Kongsted
Type: Article
| 2025
| Item not available on this server.
Critical limitations in quantum-selected configuration interaction methods - Peter Reinholdt, Karl Michael Ziems, Erik Rosendahl Kjellgren, Sonia Coriani, Stephan P.A. Sauer and Jacob Kongsted
Type: Article
| 2025
| Item availability restricted.
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Green synthesis and characterization of titanium dioxide nanoparticles using Eucalyptus globulus leaf extract: Impacts of the mild thermal treatment - Abouelkacem Sahraoui, Mouna Hamlaoui, Sara Chikhi, Safia Harrat, Oualid Baghriche, Abdennour Zertal and Sergio Vernuccio
Type: Article
| 2025
Exploring the interactions of ZDDP additive with hematite surfaces: a DFT+U study - Davide Sarpa, David Daniel O'Regan, Vasilios Bakolas, Joanna Procelewska, Joerg Franke, Philipp Rödel, Marcus Wolf and Chris Skylaris
Type: Article
| 2025
| Item not available on this server.
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Novel method for realistically simulating the deposition of thin films from the gas phase and its application to study the growth of thin gold film on crystalline silicon - Szymon Winczewski, Jacek Dziedzic, Marcin Łapiński and Jarosław Rybicki
Type: Article
| 2025
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Performance evaluation of R1336mzz(Z)/TEGDME absorption chiller coupled with low temperature proton exchange membrane fuel cell system - Yufan Yang, Chunhuan Luo, Chunting Zhou, Muran He, Lin Lang, Xi Yu, Changchang Yang and Yufan Chen
Type: Article
| 2025
| Item availability restricted.
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Exploring the role of large language models in the scientific method: from hypothesis to discovery - Yanbo Zhang, Sumeer A. Khan, Adnan Mahmud, Huck Yang, Alexander Lavin, Michael Levin, Jeremy G. Frey, Jared Dunnmon, James Evans, Alan Bundy, Saso Dzeroski, Jesper Tegner and Hector Zenil
Type: Article
| 2025
Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers - Karl Michael Ziems, Erik Rosendahl Kjellgren, Stephan P.A. Sauer, Jacob Kongsted and Sonia Coriani
Type: Article
| 2025