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

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

Number of items: 37.

Article

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

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

The nuclear export protein XPO1 provides a peptide ligand for natural killer cells - Matthew D. Blunt, Hayden Fisher, Ralf B. Schittenhelm, Berenice Mbiribindi, Rebecca Fulton, Sajida Khan, Laura Espana-Serrano, Lara V. Graham, Leidy Bastidas-Legarda, Daniel Burns, Sophie M.S. Khakoo, Salah Mansour, Jonathan W. Essex, Rochelle Ayala, Jayajit Das, Anthony W. Purcell and Salim I. Khakoo

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

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

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

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

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

Time-resolved Auger-Meitner spectroscopy of the photodissociation dynamics of CS2 - Henry James Thompson, Oksana Plekan, Matteo Bonanomi, Nitish Pal, Felix Allum, Alexander Darius Brynes, Marcello Coreno, Sonia Coriani, Miltcho Danailov, Piero Decleva, Alexander Demidovich, Michele Devetta, Davide Faccialà, Raimund Feifel, Ruaridh Forbes, Cesare Grazioli, David M.P. Holland, Paolo Piseri, Kevin Prince, Daniel Rolles, Michael Schuurman, Alberto Simoncig, Richard J. Squibb, Bruno N.C. Tenorio, Caterina Vozzi, Marco Zangrando, Carlo Callegari, Russell Minns and Michele Di Fraia

Type: Article | 2024

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

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