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 2020
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Number of items: 103.
Article
Photocatalytic proton reduction by a computationally identified, molecular hydrogen-bonded framework - Catherine Aitchison, Christopher Kane, David P. Mcmahon, Peter Spackman, Angeles Pulido, Xiaoyan Wang, Liam Wilbraham, Linjiang Chen, Rob Clowes, Martijn Zwijnenburg, Reiner Sebastian Sprick, Marc A. Little, Graeme M. Day and Andrew I. Cooper
Type: Article
| 2020
Multi-channel photodissociation and XUV-induced charge transfer dynamics in strong-field-ionized methyl iodide studied with timeresolved recoil-frame covariance imaging - Felix Allum, Nils Anders, Mark Brouard, Philip H Bucksbaum, Michael Burt, Briony Ruth Downes-Ward, Sven Grundmann, James Harries, Yudai Ishimura, Hiroshi Iwayama, Leon Kaiser, Edwin Kukk, Jason Lee, Xiaojing Liu, Russell Minns, Kiyonobu Nagaya, Akinobu Niozu, Johannes Niskanen, Jordan O'Neal, Shigeki Owada, James Pickering, Daniel Rolles, Artem Rudenko, Shu Saito, Kiyoshi Ueda, Claire Vallance, Nicholas Werby, Joanne Woodhouse, Daehyun You, Farzaneh Ziaee, Taran Driver and Ruaridh Forbes
Type: Article
| 2020
Quantitative and correlative extreme ultraviolet coherent imaging of mouse hippocampal neurons at high resolution: Extreme ultraviolet coherent imaging of neurons - Peter Baksh, Michal Odstrčil, Magdalena Miszczak, Charles Pooley, Richard Chapman, Adam Wyatt, Emma Springate, John Chad, Katrin Deinhardt, Jeremy G. Frey and William Brocklesby
Type: Article
| 2020
| Item not available on this server.
Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces - Arihant Bhandari, Lucian Anton, Jacek Dziedzic, Chao Peng, Denis Kramer and Chris Kriton Skylaris
Type: Article
| 2020
The role of electrostatics in enzymes: do biomolecular force fields reflect protein electric fields? - Richard Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris and Jonathan W. Essex
Type: Article
| 2020
Reconciling work functions and adsorption enthalpies for implicit solvent: a Pt (111)/water interface case study - Gabriel, Adrian Bramley, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, Roger Rousseau and Chris-Kriton Skylaris
Type: Article
| 2020
Evolutionary chemical space exploration for functional materials: Computational organic semiconductor discovery - Chi Yang Cheng, Joshua, Edward Campbell and Graeme M. Day
Type: Article
| 2020
Molecular dynamics simulations of antibiotic ceftaroline at the allosteric site of penicillin‐binding protein 2a (PBP2a) - Ying-Chih Chiang, Mabel, Tung Yuet Wong and Jonathan W. Essex
Type: Article
| 2020
Electron localisation descriptors in ONETEP: a tool for interpreting localisation and bonding in large-scale DFT calculations - Rebecca J. Clements, James C Womack and Chris-Kriton Skylaris
Type: Article
| 2020
Large-scale magnetic resonance simulations: A tutorial - Maria Grazia Concilio
Type: Article
| 2020
| Item not available on this server.
Strategies for
1H-Detected Dynamic Nuclear Polarization Magic-Angle Spinning NMR Spectroscopy - Maria Concistre, Subhradip Paul, Marina Carravetta, Ilya Kuprov and Philip Williamson
Type: Article
| 2020
A computational chemistry approach to modelling conducting polymers in ionic liquids for next generation batteries - Benjamin Craig, Chris-Kriton Skylaris, Theresa Schoetz and Carlos Ponce De Leon Albarran
Type: Article
| 2020
An expandable hydrogen-bonded organic framework characterized by three-dimensional electron diffraction - Peng Cui, Erik Svensson Grape, Peter Spackman, Yue Wu, Rob Clowes, Graeme M. Day, A. Ken Inge, Marc A. Little and Andrew I Cooper
Type: Article
| 2020
Interactions of a bacterial RND transporter with a transmembrane small protein in a lipid environment - Dijun Du, Arthur Neuberger, Mona Wu Orr, Catherine E. Newman, Pin-Chia Hsu, Firdaus Samsudin, Andrzej Szewczak-Harris, Leana M. Ramos, Mekdes Debela, Syma Khalid, Gisela Storz and Ben F. Luisi
Type: Article
| 2020
Crystal structure determination of an elusive methanol solvate - hydrate of catechin using crystal structure prediction and NMR crystallography - Marta Dudek, Piotr Paluch, Justyna Sniechowska, Karol P. Nartowski, Graeme M. Day and Marek J. Potrzebowski
Type: Article
| 2020
Practical approach to large-scale electronic structure calculations in electrolyte solutions via continuum-embedded linear-scaling density functional theory - Jacek Dziedzic, Arihant Bhandari, Lucian Anton, Chao Peng, James C Womack, Marjan Famili, Denis Kramer and Chris-Kriton Skylaris
Type: Article
| 2020
Multi-fidelity statistical machine learning for molecular crystal structure prediction - Olga Egorova, Roohollah Hafizi, David Woods and Graeme M. Day
Type: Article
| 2020
Strain effects in core-shell PtCo nanoparticles: A comparison of experimental observations and computational modelling - Tom Henry Ellaby, Aakash Varambhia, Luo Xiaonan, Ludovic Briquet, Misbah Sarwar, Dogan Ozkaya, David Thompsett, Peter D. Nellist and Chris-Kriton Skylaris
Type: Article
| 2020
The role of the intermediate state in angle-resolved photoelectron studies using (2 + 1) resonance-enhanced multiphoton ionization of the chiral terpenes, α-pinene and 3-carene - Hassan Ganjitabar, Dhirendra P. Singh, Richard Chapman, Adrian Gardner, Russell S. Minns, Ivan Powis, Katharine L. Reid and Arno Vredenborg
Type: Article
| 2020
Combining native and ‘omics’ mass spectrometry to identify endogenous ligands bound to membrane proteins - Joseph Gault, Idlir Liko, Michael Landreh, Denis Shutin, Jani Reddy Bolla, Damien Jefferies, Mark Agasid, Hsin-Yung Yen, Marcus J. G. W. Ladds, David P. Lane, Syma Khalid, Christopher Mullen, Phil Remes, Romain Huguet, Graeme McAlister, Michael Goodwin, Rosa Viner, John Skya and Carol V. Robinson
Type: Article
| 2020
To infect or not to infect: molecular determinants of bacterial outer membrane vesicle internalization by host membranes - Damien Jefferies and Syma Khalid
Type: Article
| 2020
A computational swiss army knife approach to unravelling the secrets of proton movement through SERCA - Syma Khalid and Simon Newstead
Type: Article
| 2020
Talk2Lab: The smart lab of the future - Nicola Knight, Samantha Kanza, Donald Cruickshank, William Brocklesby and Jeremy G. Frey
Type: Article
| 2020
Using molecular dynamics trajectories to predict nuclear spin relaxation behaviour in large spin systems - Ilya Kuprov, Laura C Morris, John N. Glushka and James H. Prestegard
Type: Article
| 2020
Photodissociation dynamics of methyl iodide probed using femtosecond extreme ultraviolet photoelectron spectroscopy - Russell Minns, Emily Maria Warne, Briony Ruth Downes-Ward, Joanne Woodhouse, Michael Parkes, Emma Springate, Yu Zhang, Gabriel Karras, Adam Wyatt and Richard Chapman
Type: Article
| 2020
How the ligand field in lanthanide coordination complexes determines magnetic susceptibility anisotropy, paramagnetic NMR shift, and relaxation behavior - David Parker, Elizaveta Suturina, Ilya Kuprov and Nicholas F. Chilton
Type: Article
| 2020
Lithium intercalation edge effects and doping implications for graphite anodes - Chao Peng, Michael Mercer, Chris-Kriton Skylaris and Denis Kramer
Type: Article
| 2020
The ONETEP linear-scaling density functional theory program - Joseph C.A. Prentice, Jolyon Aarons, James C. Womack, Alice E.A. Allen, Lampros Andrinopoulos, Lucian Anton, Robert A. Bell, Arihant Bhandari, Gabriel A. Bramley, Robert J. Charlton, Rebecca J. Clements, Daniel J. Cole, Gabriel Constantinescu, Fabiano Corsetti, Simon M.M. Dubois, Kevin K.B. Duff, José María Escartín, Andrea Greco, Quintin Hill, Louis P. Lee, Edward Linscott, David D. O'Regan, Maximillian J.S. Phipps, Laura E. Ratcliff, Álvaro Ruiz Serrano, Edward W. Tait, Gilberto Teobaldi, Valerio Vitale, Nelson Yeung, Tim J. Zuehlsdorff, Jacek Dziedzic, Peter D. Haynes, Nicholas D.M. Hine, Arash A. Mostofi, Mike C. Payne and Chris Kriton Skylaris
Type: Article
| 2020
| Item not available on this server.
Canine mammary cancer diagnosis from quantitative properties of nonlinear optical images - Luana A. Reis, Ana P. V. Garcia, Egleidson F. A. Gomes, Francis G.J. Longford, Jeremy G. Frey, Geovanni D. Cassali and Ana M. de Paula
Type: Article
| 2020
Evolution of an amniote-specific mechanism for modulating ubiquitin signalling via phosphoregulation of the E2 enzyme UBE2D3 - Monica Roman-Trufero, Constance M Ito, Conrado Pedebos, Indiana Magdalou, Yi-Fang Wang, Mohammad M Karimi, Benjamin Moyon, Zoe Webster, Aida di Gregorio, Veronique Azuara, Syma Khalid, Christian Speck, Tristan Rodriguez and Niall Dillon
Type: Article
| 2020
Optimal control of Raman pulse sequences for atom interferometry - Jack Cameron Saywell, Max Carey, Mohammad Belal, Ilya Kuprov and Tim Freegarde
Type: Article
| 2020
Biselective pulses for large-area atom interferometry - Jack Cameron Saywell, Max Carey, Ilya Kuprov and Tim Freegarde
Type: Article
| 2020
Molecular dynamics simulations of bacterial outer membrane lipid extraction: Adequate sampling? - Jonathan Shearer, Jan K. Marzinek, Peter J. Bond and Syma Khalid
Type: Article
| 2020
Uptake of monoaromatic hydrocarbons during biodegradation by FadL channel-mediated lateral diffusion - Kamolrat Somboon, Anne Doble, David Bulmer, Arnaud Basle, Syma Khalid and Bert van den Berg
Type: Article
| 2020
ProtoCaller: robust automation of binding free energy calculations - Miroslav Suruzhon, Tharindu Senapathi, Michael S. Bodnarchuk, Russell Viner, Ian D. Wall, Christopher B. Barnett, Kevin J. Naidoo and Jonathan W. Essex
Type: Article
| 2020
The lipoprotein Pal stabilises the bacterial outer membrane during constriction by a mobilisation-and-capture mechanism - Joanna Szczepaniak, Peter Holmes, Karthik Rajasekar, Renata Kaminska, Firdaus Samsudin, Patrick George Inns, Patrice Rassam, Syma Khalid, Seán M. Murray, Christina Redfield and Colin Kleanthous
Type: Article
| 2020
| Item not available on this server.
Minimizing polymorphic risk through cooperative computational and experimental exploration - Christopher Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day and Jonathan Steed
Type: Article
| 2020
Book Section
Semantic technologies in drug discovery — potential, practical, possibilities - Samantha Kanza and Jeremy G. Frey
Type: Book Section
| 2020
| Elsevier
| Item availability restricted.
Conference or Workshop Item
AI3SD Video: When charge transport data are a worm – a transfer learning approach for unsupervised data classification - Tim Albrecht
Type: Conference or Workshop Item
| 2020
AI3SD Video: Ethical data management – balancing individual privacy and public benefit - Zosia Beckles
Type: Conference or Workshop Item
| 2020
AI3SD Video: Topology: From shapes to numbers - Jacek Brodzki
Type: Conference or Workshop Item
| 2020
AI3SD Video: Interpretable machine learning for materials design and characterization - Keith Tobias Butler
Type: Conference or Workshop Item
| 2020
AI3SD Video: Data publication – a personal tale - Sarah Callaghan
Type: Conference or Workshop Item
| 2020
AI3SD Video: The Shape of Data in Chemistry – Insights Gleaned from Complex Solutions and Their Interfaces - Aurora Clark
Type: Conference or Workshop Item
| 2020
Type: Conference or Workshop Item
| 2020
AI3SD Video: Practical Ethics for Data Science and Algorithm Design - Tessa Darbyshire
Type: Conference or Workshop Item
| 2020
AI3SD Video: Machine Learning for Early Stage Drug Discovery - Charlotte Deane
Type: Conference or Workshop Item
| 2020
AI3SD Video: The Bluffers Guide to Symbolic AI - Louise Dennis
Type: Conference or Workshop Item
| 2020
AI3SD Video: Prediction in organometallic catalysis – a challenge for computational chemistry - Natalie Fey
Type: Conference or Workshop Item
| 2020
AI3SD Video: Dimensionality in chemistry: using multidimensional data for machine learning - Ella Gale
Type: Conference or Workshop Item
| 2020
AI3SD Video: InChI: Measuring the Molecules - Jonathan Goodman
Type: Conference or Workshop Item
| 2020
AI3SD Video: Giving your Open Data the best chance to realise its potential - Christopher Gutteridge
Type: Conference or Workshop Item
| 2020
Type: Conference or Workshop Item
| 2020
AI3SD Video: Supramolecular Antimicrobials – the next target for AI/Machine Learning? - Jennifer R. Hiscock
Type: Conference or Workshop Item
| 2020
AI3SD Video: Data Generation, Data Standards and Metadata Capture in Drug Discovery - Martin Immanuel-Bittner
Type: Conference or Workshop Item
| 2020
AI3SD Video: New Trends in Drug Discovery – Robotics & AI - Martin Immanuel-Bittner
Type: Conference or Workshop Item
| 2020
Type: Conference or Workshop Item
| 2020
AI3SD Series: Summer Seminar Series 2020 - Samantha Kanza
Type: Conference or Workshop Item
| 2020
| Item not available on this server.
A methodology for Thorpe scaling 512 Hz fast thermistor data from buoyancy-driven gliders to estimate turbulent kinetic energy dissipation rate in the ocean - Philip Leadbitter, Rob Hall and Alexander Brearly
Type: Conference or Workshop Item
| 2020
| IEEE
| Item not available on this server.
AI3SD Video: Neural Networks and Explanatory Opacity - William Mcneill
Type: Conference or Workshop Item
| 2020
AI3SD Video: New theoretical and data-driven approaches to the study of molecular conformational spaces and energy landscapes - Ingrid Membrillo Solis
Type: Conference or Workshop Item
| 2020
AI3SD Video: Linked Data – Examples and Heuristics - Terhi Nurmikko-Fuller
Type: Conference or Workshop Item
| 2020
AI3SD Video: Drug Repositioning for COVID-19 - John Overington
Type: Conference or Workshop Item
| 2020
AI3SD Video: Pitfalls and Gotcha’s with bioactivity data - John Overington
Type: Conference or Workshop Item
| 2020
AI3SD Video: On the Basis of Brain: Neural–Network–Inspired Changes in General Purpose Chips - Ekaterina Prytkova and Simone Vannuccini
Type: Conference or Workshop Item
| 2020
Type: Conference or Workshop Item
| 2020
AI3SD Video: An Open Competition of People and Machines to Develop Predictive Models for Antimalarial Drug Discovery - Matthew Todd
Type: Conference or Workshop Item
| 2020
AI3SD Video: Artificial Intelligence’s new clothes? From General Purpose Technology to Large Technical System - Simone Vannuccini and Ekaterina Prytkova
Type: Conference or Workshop Item
| 2020
AI3SD Video: Data legislation, personal and non-personal data, ethical issues and protecting your IP rights - Michele Voznik and Samantha Kanza
Type: Conference or Workshop Item
| 2020
AI3SD Video: Digitising your Chemistry for Recordability, Shareabilty and Reproducibility - Mark Warne
Type: Conference or Workshop Item
| 2020
AI3SD Video: Smart Cleaning & COVID-19 - Nicholas Watson
Type: Conference or Workshop Item
| 2020
Monograph
AI3SD Project: Application of Capsule Net for automated DNA sequencing using tunnelling spectroscopy - Tim Albrecht and Anton Vladyka
Type: Monograph
| 2020
| University of Southampton
UK-XFEL Science Case - Andrew Burnett, Marco Borghesi, Andrew Comley, Mark Dean, Sofia Diaz-Moreno, David Dye, Jason Greenwood, Andrew Higginbotham, Adam Kirrander, Jon P. Marangos, Malcolm McMahon, Russell Minns, Marcus Newton, Allen M. Orville, Thomas J. Penfold, Anna Regoutz, Ian K. Robinson, David Rugg, Sven L.M. Schroeder, Jasper J. van Thor, Sam Vinko, Simon Wall, Justin Wark, Julia Weinstein, Amelle Zair and Xiaodong Zhang
Type: Monograph
| 2020
| Item not available on this server.
Humans of AI3SD: Professor Jonathan Goodman - Jeremy G. Frey
Type: Monograph
| 2020
| University of Southampton
Type: Monograph
| 2020
| University of Southampton
Failed it to nailed it! Getting data sharing right: Event 1 report - dealing with data: tips and tricks - Samantha Kanza and Nicola Knight
Type: Monograph
| 2020
| University of Southampton
Failed it to Nailed It! Getting Data Sharing Right: Event 2 Report - Data Standards - Samantha Kanza and Nicola Knight
Type: Monograph
| 2020
| University of Southampton
Failed it to Nailed It! Getting Data Sharing Right: Event 3 Report - Responsible Data Management - Samantha Kanza and Nicola Knight
Type: Monograph
| 2020
| University of Southampton
Failed it to Nailed It! Getting Data Sharing Right: Event 4 Report - Data Citations & Publishing - Samantha Kanza and Nicola Knight
Type: Monograph
| 2020
| University of Southampton
AI3SD Project: Deep-Learning-Enhanced Quantum Chemistry: Pushing the Limits of Materials Discovery - Adam McSloy and Reinhard J Maurer
Type: Monograph
| 2020
| University of Southampton
AI3SD & IoFT AI for Allergen Detection and Smart Cleaning within Food Production Workshop Report 2019 - Michelle Pauli
Type: Monograph
| 2020
| University of Southampton
AI3SD AI4Good Workshop @ WebSci'20 Report 2020 - Michelle Pauli
Type: Monograph
| 2020
| University of Southampton
AI3SD Network+ Conference Report 2019 - Michelle Pauli
Type: Monograph
| 2020
| University of Southampton
Type: Monograph
| 2020
| University of Southampton
Type: Monograph
| 2020
| University of Southampton
Type: Monograph
| 2020
| University of Southampton
Type: Monograph
| 2020
| University of Southampton
Type: Monograph
| 2020
| University of Southampton
AI3SD, OSM & RSC-CICAG Predicting the activity of Drug Candidates when there is no target Workshop Report - Chris Swain
Type: Monograph
| 2020
| University of Southampton
Type: Monograph
| 2020
| University of Southampton
Type: Monograph
| 2020
| University of Southampton
Type: Monograph
| 2020
| University of Southampton
Dataset
Type: Dataset
| 2020
| Science Data Bank
| Item not available on this server.
Type: Dataset
| 2020
| Science Data Bank
| Item not available on this server.
Type: Dataset
| 2020
| University of Southampton
Type: Dataset
| 2020
| Zenodo
| Item not available on this server.
Type: Dataset
| 2020
| University of Southampton
Type: Dataset
| 2020
| University of Southampton
Type: Dataset
| 2020
| University of Southampton
Letter
Combining forces: complementary techniques brought together to determine tricky crystal structures - Graeme M. Day
Type: Letter
| 2020
Erratum: Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon (J. Chem. Phys. (2007) 127 (164712) DOI: 10.1063/1.2796168) - Chris Kriton Skylaris and Peter D. Haynes
Type: Letter
| 2020
| Item not available on this server.
Review
Type: Review
| 2020
| Item availability restricted.
Structure prediction of crystals, surfaces and nano-particles - Scott M. Woodley, Graeme M. Day and C.R.A. Catlow
Type: Review
| 2020