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Items where Division is "Current Faculties > Faculty of Engineering and Physical Sciences > School of Chemistry > Computational Systems Chemistry
School of Chemistry > Computational Systems Chemistry" and Year is 2020

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Number of items: 97.

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

Type: Conference or Workshop Item | 2020

Type: Monograph | 2020 | University of Southampton

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 | Item availability restricted.

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, Russell Minns, 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, 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.

Type: Conference or Workshop Item | 2020

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

Type: Conference or Workshop Item | 2020

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.

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 2020

Type: Article | 2020

Type: Article | 2020

Type: Conference or Workshop Item | 2020

Type: Article | 2020

Type: Article | 2020 | Item not available on this server.

Strategies for 1H‐detected dynamic nuclear polarisation magic‐angle spinning NMR’ - Maria Concistre, Subhradip Paul, Marina Carravetta, Ilya Kuprov and Philip Williamson
Type: Article | 2020

Type: Conference or Workshop Item | 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

Type: Conference or Workshop Item | 2020

Type: Dataset | 2020 | University of Southampton

Type: Article | 2020

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 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 | Item availability restricted.

Type: Conference or Workshop Item | 2020

Type: Monograph | 2020 | University of Southampton

Type: Conference or Workshop Item | 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

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 2020

Type: Dataset | 2020 | University of Southampton

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 2020

Type: Review | 2020 | Item availability restricted.

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 2020

Type: Article | 2020

Type: Book Section | 2020 | Elsevier | Item availability restricted.

Humans of AI3SD: Dr Naomi Jacobs - Samantha Kanza and Naomi Jacobs
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: 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 | Item availability restricted.

Type: Monograph | 2020 | University of Southampton

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 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

Type: Dataset | 2020 | University of Southampton

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 2020

Type: Article | 2020

Type: Monograph | 2020 | University of Southampton

Type: Monograph | 2020 | University of Southampton

Type: Monograph | 2020 | University of Southampton

Humans of AI3SD: Professor Tim Albrecht - Michelle Pauli and Tim Albrecht
Type: Monograph | 2020 | University of Southampton

Humans of AI3SD: Dr Reinhard Maurer - Michelle Pauli and Reinhard J. Maurer
Type: Monograph | 2020 | University of Southampton

Humans of AI3SD: Andy Stanford-Clark - Michelle Pauli and Andy Stanford-Clark
Type: Monograph | 2020 | University of Southampton

Humans of AI3SD: Professor Matthew Todd - Michelle Pauli and Matthew Todd
Type: Monograph | 2020 | University of Southampton

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.

Type: Conference or Workshop Item | 2020

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

Type: Letter | 2020 | Item not available on this server.

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

Type: Conference or Workshop Item | 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

Type: Monograph | 2020 | University of Southampton

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

Type: Monograph | 2020 | University of Southampton

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 2020

Type: Conference or Workshop Item | 2020

Type: Monograph | 2020 | University of Southampton

Humans of AI3SD: Professor John Overington - Wendy Warr and John Overington
Type: Monograph | 2020 | University of Southampton

Type: Conference or Workshop Item | 2020

Structure prediction of crystals, surfaces and nano-particles - Scott M. Woodley, Graeme M. Day and C.R.A. Catlow
Type: Article | 2020

Type: Dataset | 2020 | University of Southampton

This list was generated on Tue Oct 19 01:42:44 2021 BST.
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