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 2024
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Number of items: 33.
Blockchain technology and its use along the scientific research workflow - Bonnie Lawlor, Stuart Chalk, Jeremy Frey, Kazuhiro Hayashi, David Kochalko, Richard Shute and Mirek Sopek
Type: Article
| 2024
Direct observation of a roaming intermediate and its dynamics - Grite L. Abma, Michael A. Parkes, Weronika Olimpia Razmus, Yu Zhang, Adam S. Wyatt, Emma Springate, Richard T. Chapman, Daniel A. Horke and Russell Minns
Type: Article
| 2024
Large-scale density functional theory simulations of defects and hydrogen incorporation in PuO2 - Nabeel Anwar, Robert M. Harker, Mark T. Storr, Marco Molinari and Chris-Kriton Skylaris
Type: Article
| 2024
Type: Dataset
| 2024
| Mendeley Data
Identification and development of cyclic peptide inhibitors of Hypoxia Inducible Factors 1 and 2 that disrupt hypoxia-response signaling in cancer cells - Andrew T. Ball, Soran Mohammed, Cyrielle Doigneaux, Reece M. Gardner, James W. Easton, Steven Turner, Jonathan W. Essex, Garry Pairaudeau and Ali Tavassoli
Type: Article
| 2024
| Item availability restricted.
Zombie cheminformatics: extraction and conversion of Wiswesser Line Notation (WLN) from chemical documents - Michael Blakey, Samantha Pearman-Kanza and Jeremy G. Frey
Type: Article
| 2024
Machine learned potentials by active learning from organic crystal structure prediction landscapes - Patrick Walter Villers Butler, Roohollah Hafizi and Graeme M. Day
Type: Article
| 2024
Dataset supporting the University of Southampton Doctoral Thesis "Relative Binding Free Energies for Drug Discovery: Applications to p38 MAP Kinase" - Anna Cavalleri and Jonathan Essex
Type: Dataset
| 2024
| University of Southampton
Titratable residues that drive RND efflux: insights from molecular simulations - Robert Clark, Kahlan E. Newman and Syma Khalid
Type: Article
| 2024
An electronic structure investigation of PEDOT with AlCl4− anions—a promising redox combination for energy storage applications - Ben Craig, Peter Townsend, Carlos Ponce de Leon, Chris-Kriton Skylaris and Denis Kramer
Type: Article
| 2024
Type: Dataset
| 2024
| University of Southampton
Type: Dataset
| 2024
| University of Southampton
Type: Dataset
| 2024
| University of Southampton
Semantic web practices: infrastructural politics and the future of the Web - Susan Halford, Mark Weal and Faranak Hardcastle
Type: Article
| 2024
Bridging the size gap between experiment and theory: large-scale DFT calculations on realistic sized Pd particles for acetylene hydrogenation - Apostolos Kordatos, Khaled Mohammed, Reza Vakili, Haresh Manyar, Alexandre Goguet, Emma K. Gibson, Marina Carravetta, Peter Wells and Chris-Kriton Skylaris
Type: Article
| 2024
Tuning the work function of graphite nanoparticles via edge termination - Michael P. Mercer, Arihant Bhandari, Chao Peng, Jacek Dziedzic, Chris K. Skylaris and Denis Kramer
Type: Article
| 2024
Type: Dataset
| 2024
| University of Southampton
Structural selectivity of supported Pd nanoparticles: selective ethanol ammoxidation to acetonitrile - Khaled Mohammed, Reza Vakili, Donato Decarolis, Shaojun Xu, Luke Keenan, Apostolos Kordatos, Nikolay Zhelev, Chris K. Skylaris, Marina Carravetta, Emma K. Gibson, Haresh Manyar, Alexandre Goguet and Peter P. Wells
Type: Article
| 2024
Porous isoreticular non-metal organic frameworks - Megan O'Shaughnessy, Joseph Glover and Roohollah Hafizi
Type: Article
| 2024
Exploring polymorphism: hydrochloride salts of pitolisant and analogues - Jessica Patel, Zachary Leduc, Aaron Gabriel Nunez Avila, Joseph Glover, Kelin Wu, Yuxing Zhang, Jing Zhang, Xiaoting Zhai, Huize Jing, Alex M. Chen, Daniel Chartrand, Thierry Maris, Graeme M. Day and James D. Wuest
Type: Article
| 2024
| Item availability restricted.
Structural dynamics around a hydrogen bond: investigating the effect of hydrogen bond strengths on the excited state dynamics of carboxylic acid dimers - Edward Plackett, C. Robertson, A. De Matos Loja, H. McGhee, G. Karras, I.V. Sazanovich, R.A. Ingle, M.J. Paterson and Russell Minns
Type: Article
| 2024
Conformational analysis of 1,3-difluorinated alkanes - William G. Poole, Florent Peron, Stephen J. Fox, Neil Wells, Chris Kriton Skylaris, Jonathan W. Essex, Ilya Kuprov and Bruno Linclau
Type: Article
| 2024
Exploring the ultrafast and isomer-dependent photodissociation of iodothiophenes via site-selective ionization - Weronika Razmus, Felix Allum and James Harries
Type: Article
| 2024
Molecular crowding alters the interactions of polymyxin lipopeptides within the periplasm of E. coli: insights from molecular dynamics - Iain P.S. Smith, Conrado Pedebos and Syma Khalid
Type: Article
| 2024
Enhancing torsional sampling using fully adaptive simulated tempering - Miroslav Suruzhon, Khaled Abdel-Maksoud, Michael S. Bodnarchuk, Antonella Ciancetta, Ian D. Wall and Jonathan W. Essex
Type: Article
| 2024
Type: Dataset
| 2024
| University of Southampton
Type: Dataset
| 2024
| University of Southampton
Predictive crystallography at scale: mapping, validating, and learning from 1,000 crystal energy landscapes - Christopher R. Taylor, Patrick W.V. Butler and Graeme M. Day
Type: Article
| 2024
Type: Dataset
| 2024
| University of Southampton
Time-resolved probing of the iodobenzene C-band using XUV-induced electron transfer dynamics - James Unwin, Weronika O. Razmus, Felix Allum, Russell S. Minns and Joanne L. Woodhouse
Type: Article
| 2024
The role of momentum partitioning in covariance ion imaging analysis - Tiffany Walmsley, Joseph W. McManus and Yoshiaki Kumagai
Type: Article
| 2024
Type: Dataset
| 2024
| University of Southampton
Computationally guided synthesis of a hierarchical [4[2 + 3] + 6] porous organic ‘cage of cages’ - Qiang Zhu, Hang Qu, Gokay Avci, Roohollah Hafizi, Chengxi Zhao, Graeme M. Day, Kim E. Jelfs, Marc A. Little and Andrew I. Cooper
Type: Article
| 2024