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 2022
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Number of items: 143.
Conformational enhanced sampling the study and development of accelerated sampling algorithms for classical biomolecular dynamics - Khaled Abdel Maksoud
Type: Thesis
| 2022
| University of Southampton
Group 8: Challenge: Event detection in nanopore data - Wole Adewole, Halil Ibrahim Aysel, Stephen Gow, Zheng Jiang and Dimitrios Stamatis
Type: Monograph
| 2022
| University of Southampton
Mycobacterium tuberculosis senses host Interferon-γ via the membrane protein MmpL10 - Mohamed Ahmed, Jared Mackenzie, Liku Bekele Tezera, Robert Krause, Barry Truebody, Diana Garay Baquero, Andres Vallejo Pulido, Katya Govender, John Adamson, Hayden Fisher, Jonathan W. Essex, Salah Mansour, Paul Elkington, Adrie J. C. Steyn and Alasdair Leslie
Type: Article
| 2022
AI3SD Video: Event detection in single-molecule data – how to find molecular signatures without (too many) prior assumptions - Tim Albrecht
Type: Conference or Workshop Item
| 2022
AI3SD video: curated large inorganic datasets of reconnected InChI, InChI and IUPAC name - Thomas Allam
Type: Conference or Workshop Item
| 2022
Type: Conference or Workshop Item
| 2022
Surprising Chemistry of 6-Azidotetrazolo[5,1-a]phthalazine: What a purported natural product reveals about the polymorphism of explosives - Aaron Gabriel Nunez Avila, Benoit Deschenes Simard, Joseph, Edward Arnold, Mathieu Morency, Daniel Chartrand, Thierry Maris, Gilles Berger, Graeme M. Day, Stephen Hanessian and James D. Wuest
Type: Article
| 2022
Group 5: Challenge: Nanopore “Defect detection in graphene sheets” - Anna Bachs Herra, Aboulatif Cisse, Emilio Alexis de la Cruz Nunez Andrade, Philipp Deussen and Ivan Yankov
Type: Monograph
| 2022
| University of Southampton
De novo crystal structure determination from machine learned chemical shifts - Martins Balodis, Manuel Cordova, Albert Hofstetter, Graeme M. Day and Lyndon Emsley
Type: Article
| 2022
Type: Monograph
| 2022
| University of Southampton
AI3SD Video: Discovery of synthesisable organic materials - Steven Bennett
Type: Conference or Workshop Item
| 2022
Li nucleation on the graphite anode under potential control in Li-ion batteries - Arihant Bhandari, Chao Peng, Jacek Dziedzic, John R. Owen, Denis Kramer and Chris Kriton Skylaris
Type: Article
| 2022
Monitoring CO2 storage sites onshore and offshore using InSAR data and strain sensing fibre optics cables - Bahman Bohloli, Christian Berndt, Tore I. Bjørnarå, Sarah Bouquet, Jean-Remi Dujardin, Ola Eiken, Audrey Estublier, Andre Fourno, Regula Frauenfelder, Jeremy Frey, Jens Karstens, Yeon-Kyeong Lee, Hector Marin-Moreno, Henrik Meland, Nazmul H. Mondol, Joonsang Park, Yong-Chan Park, Per M. Sparrevik, Ceri Vincent, Malte Vöge, Joshua White and Ziqiu Xue
Type: Conference or Workshop Item
| 2022
| Social Science Research Network
| Item not available on this server.
AI4SD Video: Introduction to Data Visualisation - Rita Borgo
Type: Conference or Workshop Item
| 2022
Type: Conference or Workshop Item
| 2022
Type: Conference or Workshop Item
| 2022
AI4SD video: Create a killer CV - Robert Bowles
Type: Conference or Workshop Item
| 2022
Type: Conference or Workshop Item
| 2022
Type: Conference or Workshop Item
| 2022
Understanding adsorption of organics on Pt(111) in the aqueous phase: insights from DFT based implicit solvent and statistical thermodynamics models - Gabriel, Adrian Bramley, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, Roger Rousseau and Chris-Kriton Skylaris
Type: Article
| 2022
Type: Dataset
| 2022
| University of Southampton
Type: Conference or Workshop Item
| 2022
AI3SD Video: Interpretable Machine Learning for Materials’ Design and Characterisation - Keith Tobias Butler
Type: Conference or Workshop Item
| 2022
AI3SD Video: Sharing Data Science Solutions Across Domains via Patterns - Sarah Callaghan
Type: Conference or Workshop Item
| 2022
AI4SD Video: Data visualisation in publishing & communication - Sarah Callaghan
Type: Conference or Workshop Item
| 2022
AI4SD Video: SciData: Semantic representation of scientific data and applications in chemistry - Stuart J. Chalk
Type: Conference or Workshop Item
| 2022
Type: Conference or Workshop Item
| 2022
Type: Dataset
| 2022
| University of Southampton
Roles and opportunities for machine learning in organic molecular crystal structure prediction and its applications - Rebecca Jane Clements, Joshua Thomas Dickman, Jay Johal, Jennifer Eleanor Martin, Joseph Glover and Graeme M. Day
Type: Article
| 2022
AI3SD video: physical sciences data infrastructure: shaping the physical sciences roadmap - Simon J. Coles
Type: Conference or Workshop Item
| 2022
J -Driven dynamic nuclear polarization for sensitizing high field solution state NMR - Maria Grazia Concilio, Ilya Kuprov and Lucio Frydman
Type: Article
| 2022
Type: Dataset
| 2022
| University of Southampton
Group 6: Challenge: Task 3 - detect defects in electron microscopy images - Robert Dickson, Ben Honore, Hai Lin and Rachael Pirie
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Dataset
| 2022
| University of Southampton
Type: Dataset
| 2022
| University of Southampton
Comparison of grand canonical and conventional molecular dynamics simulation methods for protein-bound water networks - Vilhelm Ekberg, Marley, Luke Samways, Majda Misini Ignjatovic, Jonathan W. Essex and Ulf Ryde
Type: Article
| 2022
AI3SD video: the summer school, but not as we know it! - Martin Elliot
Type: Conference or Workshop Item
| 2022
AI4SD Video: Reproducibility, Jupyter notebooks and associated research software engineering - Hans Fangohr
Type: Conference or Workshop Item
| 2022
AI4SD Video: Introduction to equality, diversity and inclusion and development of your code of conduct - Debra Fearnshaw
Type: Conference or Workshop Item
| 2022
AI3SD Video: Equality, Diversity & Inclusion in Networks: Developing your inclusive approach - Debra Fearnshaw and Jeremy G. Frey
Type: Conference or Workshop Item
| 2022
AI3SD Video: Welcome & AI4SD network retrospective - Jeremy G. Frey
Type: Conference or Workshop Item
| 2022
Artificial intelligence and chemistry - Jeremy G. Frey
Type: Article
| 2022
Specification of International Chemical Identifier (InChI) QR codes for linking labels on containers of chemical samples to digital resources (IUPAC Recommendations 2021) - Jeremy G. Frey, Richard M. Hartshorn and Leah R. McEwen
Type: Article
| 2022
The units of rate constants in chemical kinetics - Jeremy G. Frey, T.J. Wallington, Richard Hartshorn, Martin Quack, Pascal Heus and Steven Emmerson
Type: Article
| 2022
Transient vibration and product formation of photoexcited CS2 measured by time-resolved X-ray scattering - Ian Gabalski, Malick Sere, Kyle Acheson, Felix Allum, Sebastien Boutet, Gopal Dixit, Ruaridh Forbes, James M. Glownia, Nathan Goff, Kareen Hegazy, Andrew J. Howard, Mengning Liang, Michael P. Minitti, Russell Minns, Adi Natan, Nolan Peard, Weronika Olimpia Razmus, Roseanne J Sension, Matthew R. Ware, Peter M. Weber, Nicholas Werby, Thomas J.A. Wolf, Adam Kirrander and Phillip H. Bucksbaum
Type: Article
| 2022
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo - Yunhui Ge, Oliver J. Melling, Weiming Dong, Jonathan W. Essex and David L. Mobley
Type: Article
| 2022
Enhancing sampling of water rehydration on ligand binding: a comparison of techniques - Yunhui Ge, David C. Wych, Marley, Luke Samways, Michael E. Wall, Jonathan W. Essex and David L. Mobley
Type: Article
| 2022
Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels - Catriona Gibbon, Poppy Di Pietro, Mark Storr, Duncan Broughton and Chris Kriton Skylaris
Type: Article
| 2022
AI3SD Video: Reinforcement Learning Methods - Stephen Gow
Type: Conference or Workshop Item
| 2022
A review of reinforcement learning in chemistry - Stephen Gow, Mahesan Niranjan, Samantha Kanza and Jeremy G. Frey
Type: Article
| 2022
AI3SD Video: Outlier Detection in Scientific Data - Joanna Grundy
Type: Conference or Workshop Item
| 2022
BRD4: Quantum mechanical protein-ligand binding free energies using the full-protein DFT-based QM-PBSA method - Lennart Gundelach, Thomas Fox, Chris-Kriton Skylaris and Christofer Tautermann
Type: Article
| 2022
Type: Dataset
| 2022
| University of Southampton
Group 16: Challenge: Task 3 - Detect defects in electron microscopy images - Xuerui Guo, Zien Ma and Jayanta Kumar Pal
Type: Monograph
| 2022
| University of Southampton
AI3SD Video: Predictive Retrosynthesis in SciFindern - Gary Gustafson
Type: Conference or Workshop Item
| 2022
| Item availability restricted.
AI4SD Video: (Reproducible) Data Visualisation with R and how to make interactive things with R - Charlie Hadley
Type: Conference or Workshop Item
| 2022
AI3SD Video: AI and multi-omics discovery science: A case study in understanding ageing at a systems level - Janna Hastings
Type: Conference or Workshop Item
| 2022
Type: Monograph
| 2022
| University of Southampton
Type: Conference or Workshop Item
| 2022
AI3SD Video: Translating innovations out of the lab and into the clinic: the importance of data curation, AI and ML? - Jennifer R. Hiscock and Thomas Allam
Type: Conference or Workshop Item
| 2022
Ab initio study of lithium intercalation into a graphite nanoparticle - Julian Holland, Arihant Bhandari, Denis Kramer, Victor Milman, Felix Hanke and Chris Kriton Skylaris
Type: Article
| 2022
AI3SD Video: Using Scopus and SciVal to track your research impact and find collaborators - Christopher James
Type: Conference or Workshop Item
| 2022
Type: Dataset
| 2022
| University of Southampton
AI3SD Video: Making sense of highly flexible molecular simulations: Where AI can help and where not - Christof Jäger
Type: Conference or Workshop Item
| 2022
Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery Network - Samantha Kanza, Victoria Hooper, Jeremy G. Frey and Mahesan Niranjan
Type: Monograph
| 2022
| University of Southampton
AI3SD video: AI4SD & IoFT AI for ethics working group: introducing the working group & our methodologies: moral IT cards & design fiction. - Samantha Kanza, Naomi Jacobs and Peter Craigon
Type: Conference or Workshop Item
| 2022
Type: Conference or Workshop Item
| 2022
Type: Conference or Workshop Item
| 2022
Type: Letter
| 2022
| Item not available on this server.
Type: Monograph
| 2022
| UK Reproducibility Network
Type: Dataset
| 2022
| University of Southampton
Type: Dataset
| 2022
| University of Southampton
AI4SD Series: Machine learning summer school - Samantha Kanza, Mahesan Niranjan, Nicola Knight, Samuel Munday and Stephen Gow
Type: Conference or Workshop Item
| 2022
| Item not available on this server.
eScience Infrastructures in Physical Chemistry - Samantha Kanza, Cerys Willoughby, Colin Leonard Bird and Jeremy G. Frey
Type: Article
| 2022
AI3SD video: internship talk – making music with automated processes and AI for the AI3SD Network - Mubin Kazmi
Type: Conference or Workshop Item
| 2022
AI3SD video: Bayesian optimisation in chemistry - Rubaiyat Khondaker
Type: Conference or Workshop Item
| 2022
Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions - Rubaiyat Khondaker, Stephen Gow, Samantha Kanza, Jeremy G. Frey and Mahesan Niranjan
Type: Article
| 2022
AI3SD Molecules, Graphs & AI Workshop Report 2019 - Nicola Knight
Type: Monograph
| 2022
| University of Southampton
AI3SD Video: Automated Rational Design of Metal-Organic Polyhedra - Aleksandar Kondinkski
Type: Conference or Workshop Item
| 2022
Type: Monograph
| 2022
| University of Southampton
AI3SD Video: The Crystal Isometry Principle - Vitaliy Kurlin
Type: Conference or Workshop Item
| 2022
AI3SD video: development of a full stack for digital R&D in chemistry and chemical process development - Alexei A. Lapkin
Type: Conference or Workshop Item
| 2022
Investigating turbulent mixing processes using high-resolution temperature sensors on autonomous ocean gliders - Philip Leadbitter
Type: Thesis
| 2022
| University of East Anglia
| Item not available on this server.
AI3SD Video: Introducing the Future Blood Testing Network - Weizi (Vicky) Li
Type: Conference or Workshop Item
| 2022
Artificial intelligence and ethics within the food sector:: developing a common language for technology adoption across the supply chain - Louise Manning, Steve Brewer, Peter Craigon, Jeremy Frey, Anabel Gutierrez, Naomi Jacobs, Samantha Kanza, Samuel Munday, Justin Sacks and Simon Pearson
Type: Review
| 2022
AI3SD video: internship talk – high-throughput generation of chemical isomers for the development of molecular models of biocrude oils - Francisco Martin-Martinez, Jeremy G. Frey and Mahesan Niranjan
Type: Conference or Workshop Item
| 2022
Type: Dataset
| 2022
| University of Southampton
Disentangling sequential and concerted fragmentations of molecular polycations with covariant native frame analysis - Joseph W. Mcmanus, Tiffany Walmsley, Kiyonobu Nagaya, James R. Harries, Yoshiaki Kumagai, Hiroshi Iwayama, Michael N.R. Ashfold, Mathew Britton, Philip H. Bucksbaum, Briony Downes-Ward, Taran Driver, David Heathcote, Paul Hockett, Andrew J. Howard, Edwin Kukk, Jason W. L. Lee, Yusong Liu, Dennis Milesevic, Russell S. Minns, Akinobu Niozu, Johannes Niskanen, Andrew J. Orr-ewing, Shigeki Owada, Daniel Rolles, Patrick A. Robertson, Artem Rudenko, Kiyoshi Ueda, James Unwin, Claire Vallance, Michael Burt, Mark Brouard, Ruaridh Forbes and Felix Allum
Type: Article
| 2022
AI3SD Video: Interpreting opacity: understanding gaps in our explanations of artificial neural networks - William Mcneill
Type: Conference or Workshop Item
| 2022
Lipid bilayers as potential ice nucleating agents - Christopher M. Miles, Pin Chia Hsu, Ann M. Dixon, Syma Khalid and Gabriele C. Sosso
Type: Article
| 2022
Multichannel photodissociation dynamics in CS2 studied by ultrafast electron diffraction - Russell Minns, Weronika, Olimpia Razmus and Emily Warne
Type: Article
| 2022
AI4SD Video: Data Visualisation with Python - Samuel Munday
Type: Conference or Workshop Item
| 2022
AI4SD Video: Research to Startup - Samuel Munday
Type: Conference or Workshop Item
| 2022
AI3SD Video: Inference from Medical Images: Subspaces for Low Data Regimes - Mahesan Niranjan
Type: Conference or Workshop Item
| 2022
AI3SD Video: ML1: Mathematical Foundations for ML - Mahesan Niranjan
Type: Conference or Workshop Item
| 2022
AI3SD Video: ML2: Estimation with Machine Learning - Mahesan Niranjan
Type: Conference or Workshop Item
| 2022
AI3SD Video: ML3: Classification and Clustering - Mahesan Niranjan
Type: Conference or Workshop Item
| 2022
AI3SD Video: ML4: Linear Regression to Perceptron Convergence - Mahesan Niranjan
Type: Conference or Workshop Item
| 2022
AI3SD Video: ML5: Radial Basis Functions and Multi-Layer Perceptrons - Mahesan Niranjan
Type: Conference or Workshop Item
| 2022
Targeted design of porous materials without strong, directional interactions - Megan O'Shaughnessy, Peter R Spackman, Marc A. Little, Luca Catalano, Alex James, Graeme M. Day and Andrew I. Cooper
Type: Article
| 2022
Theoretical analysis of scalar relaxation in 13C-DNP in liquids - Tomas Orlando, Ilya Kuprov and Markus Hiller
Type: Article
| 2022
Hinge disulfides in human IgG2 CD40 antibodies modulate receptor signaling by regulation of conformation and flexibility - Christian M. Orr, Hayden Fisher, Xiaojie Yu, Claude H.T. Chan, Yunyun Gao, Patrick Duriez, Steven Booth, Isabel, Grace Elliott, Tatyana Inzhelevskaya, Christopher Mockridge, Christine Penfold, Armin Wagner, Martin Glennie, Ann L White, Jonathan W. Essex, Arwen R. Pearson, Mark Cragg and Ivo Tews
Type: Article
| 2022
Group 7: Challenge: 3 - Defect detection in graphene sheets - James Osborne, Ellie Nelson, Edvin Mamo, Shaoqi Zhan and Steven Tendyra
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
Type: Monograph
| 2022
| University of Southampton
Type: Conference or Workshop Item
| 2022
How well does molecular simulation reproduce environment-specific conformations of the intrinsically disordered peptides PLP, TP2 and ONEG? - Lauren M. Reid, Ileana Guzzetti, Tor Svensson, Anna Carin Carlsson, Wu Su, Tomas Leek, Lena von Sydow, Werngard Czechtizky, Marija Miljak, Chandra Verma, Leonardo De Maria and Jonathan W. Essex
Type: Article
| 2022
Type: Dataset
| 2022
| Zenodo
| Item not available on this server.
Type: Dataset
| 2022
| Zenodo
| Item not available on this server.
Enhancing ligand and protein sampling using sequential Monte Carlo - Miroslav Suruzhon, Michael S. Bodnarchuk, Antonella Ciancetta, Ian D. Wall and Jonathan W. Essex
Type: Article
| 2022
AI3SD Video: RSC CICAG “Who we are, what we do and what we are planning” - Chris Swain and Jeremy G. Frey
Type: Conference or Workshop Item
| 2022
RSC CICAG Open Chemical Science meeting: integrating chemical data from two symposia and a series of workshops - Christopher J. Swain, Jeremy G. Frey and Jonathan M. Goodman
Type: Article
| 2022
Group 1: Challenge: Task 1 - predict solubility given a large set of calculated features - Jonathan Swain, Bradley Patrick, Andrea Friso and Dan Criveanu
Type: Monograph
| 2022
| University of Southampton
Type: Monograph
| 2022
| University of Southampton
Densest plane group packings of regular polygons - Miloslav Torda, John Y. Goulermas, Vitaliy Kurlin and Graeme M. Day
Type: Article
| 2022
Group 2: Challenge: Task 3 - Detect defects in electron microscopy images - Ross J. Urquhart, Chris Woodley, Katerina Karoni, Jan Elsner and Daniel York
Type: Monograph
| 2022
| University of Southampton
AI4SD Conference Report 2022 - Wendy Warr
Type: Monograph
| 2022
| University of Southampton
AI3SD Video: Open Access Publishing & Open Data - Alexander Whiteside
Type: Conference or Workshop Item
| 2022
Type: Article
| 2022
Properties of oxygen vacancy and hydrogen interstitial defects in strontium titanate: DFT + Ud,p calculations - Szymon Winczewski, Jacek Dziedzic, Tadeusz Miruszewski, Jarosław Rybicki and Maria Gazda
Type: Article
| 2022
Higher affinity antibodies bind with lower hydration and flexibility in large scale simulations - Mabel Tung Yuet Wong, Sebastian Kelm, Xiaofeng Liu, Richard D. Taylor, Terry Baker and Jonathan W. Essex
Type: Article
| 2022
Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm - Shiyue Yang and Graeme M. Day
Type: Article
| 2022
Analogy powered by prediction and structural invariants: computationally-led discovery of a mesoporous hydrogen-bonded organic cage crystal - Qiang Zhu, Jay Johal, Dan E. Widdowson, Zhongfu Pang, Boyu Li, Christopher M. Kane, Vitaliy Kurlin, Graeme M. Day, Marc A. Little and Andrew I. Cooper
Type: Article
| 2022
Uncovering cryptic pockets in the SARS-CoV-2 spike glycoprotein - Lorena Zuzic, Firdaus Samsudin, Aishwary T. Shivgan, Palur V. Raghuvamsi, Jan K. Marzinek, Alister Boags, Conrado Pedebos, Nikhil K. Tulsian, Jim Warwicker, Paul MacAry, Max Crispin, Syma Khalid, Ganesh S. Anand and Peter J. Bond
Type: Article
| 2022