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 2026
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Number of items: 24.
DFT-based microkinetic modelling of the one-pot DME production using SAPO catalysts - Fidaus Abubakar, Robert Raja, Lindsay-Marie Armstrong and Sergio Vernuccio
Type: Conference or Workshop Item
| 2026
Automation and validation of an NMR spectroscopy-based drug discovery assay - Thomas Allam, Matthew Robert Edward Rice, Jose Ortega-Roldan, Jens Under, Perry Hailey, Olivia Keers, Lisa White, Dominick Balderston, Kira Hilton, Pinky Naicker, Precious Popoola, Mackenzie Stevens, Burkhard Schäfer, Jennifer Hiscock, Samantha Pearman-Kanza and Jeremy G. Frey
Type: Article
| 2026
| Item not available on this server.
Voltage-driven evolution of lithium nanoparticle morphology and SEI precursors - Brad Ayers, Arihant Bhandari, Gilberto Teobaldi and Chris Kriton Skylaris
Type: Article
| 2026
Accelerating prediction of complex molecular crystals by sensible selection of asymmetric units - Jordan Dorrell and Graeme M. Day
Type: Article
| 2026
A permanently porous chalcogen-bonded organic framework - Brian J. Eckstein, Hannah R. Martin, Michael P. Moghadasnia, Arijit Halder, Parker S. Brodale, Pierre Le Magueres, Patrick Walter Villers Butler, Katherine A. Forrest, Logan Ritter, Ryan A. Klein, Hyun June Moon, Cheng Li, Scott E. Massimi, Yongqiang Cheng, Christopher H. Hendon, Graeme M. Day, Brian Space, Craig M. Brown and C. Michael McGuirk
Type: Article
| 2026
| Item availability restricted.
Spin-dependent nonorthogonal generalized Wannier functions and their integration with PAW and Hubbard corrections in linear-scaling DFT - Miguel Escobar Azor, David D. O'Regan, Ali Safavi, Jacek Dziedzic, Chris Kriton Skylaris and Nicholas D.M. Hine
Type: Article
| 2026
| Item not available on this server.
Selective lithium extraction from clay minerals using a superacidic urea–methanesulfonic acid deep eutectic solvent - Hosein Ghaedi, Cristian Serrano Araya, Payam Kalhor, Cora Dawson-Jones, Enrico Ferrari, Tasnim Munshi, Ian Scowen and Yousef Ghorbani
Type: Article
| 2026
Genomic sequencing of multicystic mesothelioma finds cohesin complex mutations associated with disease recurrence in patients referred for cytoreductive surgery and HIPEC - Jane Gibson, Norman John Carr, Sophia Stanford, Amatta Mirandari, Thomas Cecil, Reuben Pengelly, Steven Turner, Jonathan W. Essex, Konstantinos Boukas, Kevin Hocking, Manuel Dominguez, Faheez Mohamed, Sanjeev Dayal, Alexios Tzivanakis, Brendan J. Moran, Gbadebo Adeleke, Alex Mirnezami and Sarah Ennis
Type: Article
| 2026
Can machine learning predict the space group preference of organic molecules? - Hannah Gittins and Graeme M. Day
Type: Article
| 2026
| Item availability restricted.
Type: Dataset
| 2026
| University of Southampton
| Item not available on this server.
MXenes as electron mediators in photocatalysis: structural advantages and integration into advanced heterojunctions - Paolo Iaconis, Valeria Lagostina, Francesco Ricco, Gabriele Enrico, Matthew J. Wigglesworth, Sergio Vernuccio, Paola Calza and Maria Cristina Paganini
Type: Article
| 2026
Type: Thesis
| 2026
| University of Southampton
Type: Dataset
| 2026
| University of Southampton
From crystal structure prediction to polymorphic behaviour: Monte Carlo threshold mapping of crystal energy landscapes - Pedro Juan Royo and Graeme M. Day
Type: Article
| 2026
The elusive endo-product of the archetypal Diels-Alder reaction of furan and maleic anhydride – observed in the solid state at last - Cameron B. Lennox, Christopher R. Taylor, Igor Huskić, Jogirdas Vainauskas, Christopher W. Nickels, Robin S. Stein, Tristan H. Borchers, A.R. Bonnie J. Lutton-Gething, Joseph M. Marrett, Graeme M. Day and Tomislav Friščić
Type: Article
| 2026
Mechanistic insights into hydroxynaphthoic acid based suppression of lignin repolymerization - Chenhao Li, Matthias Alexander Ulrich Eckl, Pascal Fitz, Thomas Pielhop and Sergio Vernuccio
Type: Article
| 2026
Photocatalytic hydrogen evolution over mechanochemically synthesized Bi2Te3/TiO2 heterojunctions - Ruiman Ma, Matthew J. Wigglesworth, Zixuan Pu, Yuankai Ma, Shaoqing Qu and Sergio Vernuccio
Type: Article
| 2026
| Item not available on this server.
Continuous invariant-based asymmetries of periodic crystals quantify deviations from higher symmetry - Surya Majumder, Daniel Willowson, Yury Elkin, Olga Anosova, Andrew I. Cooper, Graeme M. Day and Vitaliy A. Kurlin
Type: Article
| 2026
Fast molecular crystal structure prediction using sampling by analogy to previously predicted landscapes - Jennifer Martin and Graeme M. Day
Type: Article
| 2026
Type: Dataset
| 2026
| University of Southampton
Toward the efficient utilization of solar energy for hydrogen production through photocatalytic reforming: a literature and patent review - Marica Muscetta, Hebah S. Jarusheh, Gareth Williams, Kazi M. Alam, Karthik Shankar, Giovanni Palmisano and Sergio Vernuccio
Type: Article
| 2026
Type: Dataset
| 2026
| University of Southampton
Crystal structure prediction for aprotic ionic liquids – searching for the unknown - Petr Tous, Graeme M. Day and Ctirad Cervinka
Type: Article
| 2026
Reduced density matrix and cumulant approximations of quantum linear response - Theo Juncker von Buchwald, Erik Rosendahl Kjellgren, Jacob Kongsted, Stephan P.A. Sauer, Sonia Coriani and Karl Michael Ziems
Type: Article
| 2026