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 2019
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Number of items: 57.
Atom-projected and angular momentum resolved density of states in the ONETEP code - Jolyon Aarons, Lucas Garcia Verga, Nicholas D.M. Hine and Chris-Kriton Skylaris
Type: Article
| 2019
Quantum mechanical MRI simulations: Solving the matrix dimension problem - Ahmed J. Allami, Maria Grazia Concilio, Pavan Lally and Ilya Kuprov
Type: Article
| 2019
The lazy life of lipid-linked oligosaccharides in all life domain - Pablo R. Arantes, Conrado Pedebos, Marcelo D. Polêto, Laércio Pol-Fachin and Hugo Verli
Type: Article
| 2019
Binding From both sides: TolR and full-length OmpA bind and maintain the local structure of the E. coli cell wall - Alister Boags, Firdaus Samsudin and Syma Khalid
Type: Article
| 2019
Details of hydrophobic entanglement between small molecules and Braun’s lipoprotein within the cavity of the bacterial chaperone LolA - Alister Boags, Firdaus Samsudin and Syma Khalid
Type: Article
| 2019
Aromatic 19F-13C TROSY: a background-free approach to probe biomolecular structure, function, and dynamics - Andras Boeszoermenyi, Sandeep Chhabra, Abhinav Dubey, Denitsa L. Radeva, Nikola T. Burdzhiev, Christo D. Chanev, Ognyan I. Petrov, Vladimir M. Gelev, Meng Zhang, Clemens Anklin, Helena Kovacs, Gerhard Wagner, Ilya Kuprov, Koh Takeuchi and Haribabu Arthanari
Type: Article
| 2019
How does polymorphism affect the interfacial charge-transfer states in organic photovoltaics? - Gabriele Boschetto, Michal Krompiec and Chris-Kriton Skylaris
Type: Article
| 2019
Type: Dataset
| 2019
| University of Southampton
Correlative lens-less XUV imaging and fluorescence microscopy of mouse hippocampal neurons using a table-top XUV source - William Brocklesby, Charles Pooley, Katrin Deinhardt, Jeremy G. Frey and Haoyan Lu
Type: Conference or Workshop Item
| 2019
| Item not available on this server.
Taking FAIR on the ChIN: The Chemistry Implementation Network - Simon J. Coles, Jeremy G. Frey, Egon Willighagen and Stuart J. Chalk
Type: Article
| 2019
Diffusional attenuation during soft pulses: A Zangger-Sterk pure shift iDOSY experiment - Maria Grazia Concilio, Peter Kiraly and Gareth A. Morris
Type: Article
| 2019
14N overtone NMR under MAS: signal enhancement using cross-polarization methods - Maria Concistre, Ilya Kuprov, Ibraheem M. Haies, Philip Williamson and Marina Carravetta
Type: Article
| 2019
Mining predicted crystal structure landscapes with high throughput crystallisation: Old molecules, new insights - Peng Cui, David P. Mcmahon, Peter Spackman, Ben M. Alston, Marc A. Little, Graeme M. Day and Andrew I. Cooper
Type: Article
| 2019
Machine Learning for Materials Science Report 2019 - James Cumby
Type: Monograph
| 2019
| University of Southampton
Understanding the formation of apremilast cocrystals - Marta Dudek, Ewelina Wielgus, Piotr Paluch, Justyna Sniechowska, Maciej Kostrzewa, Graeme M. Day, Grzegorz D. Bujacz and Marek J. Potrzebowski
Type: Article
| 2019
Exploring the multi-minima behavior of small molecule crystal polymorphs at finite temperature - Eric C. Dybeck, David P. Mcmahon, Graeme M. Day and Michael R. Shirts
Type: Article
| 2019
Mutually polarizable QM/MM model with in situ optimized localized basis functions - Jacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon and Chris-Kriton Skylaris
Type: Article
| 2019
Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports - Tom Ellaby, Ludovic Briquet, Misbah Sarwar, David Thompsett and Chris-Kriton Skylaris
Type: Article
| 2019
Combining molecular and spin dynamics simulations with solid-state NMR: a case study of amphiphilic lysine-leucine repeat peptide aggregates - Prashant Siva Emani, Yeneneh Y. Yimer, Stephen K. Davidowski, Rachel N. Gebhart, Helen E. Ferreira, Ilya Kuprov, Jim Pfaendtner and Gary P. Drobny
Type: Article
| 2019
Type: Dataset
| 2019
| University of Southampton
From concept to crystals via prediction: Multi‐component organic cage pots by social selfsorting - Rebecca L. Greenaway, Valentina Santolinoi, Angeles Pulido, Marc A. Little, Ben M. Alston, Michael E. Briggs, Graeme M. Day, Andrew I. Cooper and Kim Jelfs
Type: Article
| 2019
ISTCP 2019: 10th Triennial Congress of the International Society for Theoretical Chemical Physics - Grant Hill
Type: Monograph
| 2019
| University of Southampton
Type: Dataset
| 2019
| University of Southampton
Synthesis and conformational properties of 3,4-difluoro-L-prolines - Gert-Jan Hofman, Emile Ottoy, Mark Light, Bruno Kieffer, José C. Martins, Ilya Kuprov, Davy Sinnaeve and Bruno Linclau
Type: Article
| 2019
Rapid structure determination of molecular solids using chemical shifts directed by unambiguous prior constraints - Albert Hofstetter, Martins Balodis, Federico M. Paruzzo, Cory M. Widdifield, Gabriele Stevanato, Arthur C. Pinon, Peter Bygrave, Graeme M. Day and Lyndon Emsley
Type: Article
| 2019
Mapping water contamination of jet fuel - Christopher Holmes, Senta Lisa Jantzen, Naruo Yoshikawa, Russell Minns, Daniella Hares, Guilio Cupilari, Alan Gray, Devin H. Smith, James C. Gates, William Brocklesby, Jeremy Frey and Peter G.R. Smith
Type: Conference or Workshop Item
| 2019
| IEEE
| Item availability restricted.
Monitoring water contamination in jet fuel using silica-based Bragg grating refractometry - Christopher Holmes, Naruo Yoshikawa, Russell Minns, Greg Blanchard-Emmerson, Sam Watts, William Brocklesby, Jeremy Frey and Peter Smith
Type: Article
| 2019
Multiscale Modeling and Simulation Approaches to Lipid–Protein Interactions - Roland G. Huber, Timothy S. Carpenter, Namita Dube, Daniel A. Holdbrook, Helgi I. Ingólfsson, William A. Irvine, Jan K. Marzinek, Firdaus Samsudin, Jane R. Allison, Syma Khalid and Peter J. Bond
Type: Book Section
| 2019
| Humana New York
| Item not available on this server.
Mechanism of the Os-catalyzed oxidative cyclization of 1,5-dienes - Aqeel Hussein, Maximillian Phipps, Chris-Kriton Skylaris and Richard C.D. Brown
Type: Article
| 2019
Quantitative analysis of Q2 14N quadrupolar coupling using 1H detected 14N solid-state NMR† - James Jarvis, Maria Concistre, Ibraheem Haies, Richard Bounds, Ilya Kuprov, Marina Carravetta and Philip Williamson
Type: Article
| 2019
The role of O-antigen in the response to mechanical stress of the E. coli outer membrane: Insights from coarse-grained MD simulations - Damien Jefferies, Jonathan Shearer and Syma Khalid
Type: Article
| 2019
Type: Monograph
| 2019
| University of Southampton
Machine Intelligence Showcase Report 2018 - Samantha Kanza
Type: Monograph
| 2019
| University of Southampton
Recoding Black Mirror Workshop Report 2019 - Samantha Kanza
Type: Monograph
| 2019
| University of Southampton
A new wave of innovation in semantic web tools for drug discovery - Samantha Kanza and Jeremy G. Frey
Type: Review
| 2019
Too many tags spoil the metadata: Investigating the knowledge management of scientific research with semantic web technologies - Samantha Kanza, Nicholas Gibbins and Jeremy G. Frey
Type: Article
| 2019
Coherence transfer delay optimisation in PSYCOSY experiments - Alan M. Kenwright, Juan A. Aguilar, Banabithi Koley Seth and Ilya Kuprov
Type: Article
| 2019
Type: Monograph
| 2019
| University of Southampton
Defeating the matrix - Ilya Kuprov
Type: Article
| 2019
Type: Dataset
| 2019
| University of Southampton
Machine-learnt fragment-based energies for crystal structure prediction - David McDonagh, Chris-Kriton Skylaris and Graeme M. Day
Type: Article
| 2019
Distinct intramolecular hydrogen bonding dictates antimicrobial action of membrane-targeting amphiphiles - Madhurima Mitra, Mohammad Asad, Sandeep Kumar, Kavita Yadav, Sarika Chaudhary, Neel Sarovar Bhavesh, Syma Khalid, Lipi Thukral and Avinash Bajaj
Type: Article
| 2019
Meta-analysis: the molecular organization of non-fullerene acceptors - Pierluigi Mondelli, Gabriele Boschetto, Peter N. Horton, Priti Tiwana, Chris-Kriton Skylaris, Simon J. Coles, Michal Krompiec and Graham Morse
Type: Article
| 2019
AI & ML in Chemical Discovery & Development - Bao Nguyen
Type: Monograph
| 2019
| University of Southampton
AI3SD Launch Report 2019 - Michelle Pauli
Type: Monograph
| 2019
| University of Southampton
Are Distributed Ledger Technologies the panacea for food traceability? - Simon Pearson, David May, Georgios Leontidis, Mark Swainson, Stephen J Brewer, Luc Bidaut, Jeremy G. Frey, Gerard Parr, Roger Maull and Andrea Zisman
Type: Article
| 2019
The role of molecular simulations in understanding the mechanisms of cell-penetrating peptides - Lauren, Marie Reid, Chandra Verma and Jonathan W. Essex
Type: Article
| 2019
Movement of arginine through OprD: The energetics of permeation and the role of lipopolysaccharide in directing arginine to the protein - Firdaus Samsudin and Syma Khalid
Type: Article
| 2019
Outer membrane proteins OmpA, FhuA, OmpF, EstA, BtuB, and OmpX have unique lipopolysaccharide fingerprints - Jonathan Shearer, Damien Jefferies and Syma Khalid
Type: Article
| 2019
Bridging crystal engineering and drug discovery by utilizing intermolecular interactions and molecular shapes in crystals - Peter R. Spackman, Li Juan Yu, Craig J. Morton, Michael W. Parker, Charles S. Bond, Mark A. Spackman, Dylan Jayatilaka and Sajesh P. Thomas
Type: Article
| 2019
| Item not available on this server.
A new topological descriptor for water network structure - Lee Steinberg, Jeremy G. Frey and John Russo
Type: Article
| 2019
Periodic trends and hidden dynamics of magnetic properties in three series of triazacyclononane lanthanide complexes - Elizaveta Suturina, Kevin Mason, Mauro Botta, Fabio Carniato, Ilya Kuprov, Nicholas F. Chilton, Eric J.L. McInnes, Michele Vonci and David Parker
Type: Article
| 2019
Photodissociation dynamics of CH3I probed via multiphoton ionisation photoelectron spectroscopy - Emily M. Warne, Briony Downes-Ward, Joanne Woodhouse, Michael A. Parkes, Darren Bellshaw, Emma Springate, Paulina Majchrzak, Gabriel Karras, Adam Wyatt, Adam Kirrander, Yu Zhang, Richard Chapman and Russell Minns
Type: Article
| 2019
Type: Monograph
| 2019
| University of Southampton
Recording science in the digital era: From paper to electronic notebooks and other digital tools - Cerys Willoughby
Type: Book
| 2019
| Royal Society of Chemistry
| Item not available on this server.
In-depth characterization of icosahedral ordering in liquid copper - Szymon Winczewski, Jacek Dziedzic and Jarosław Rybicki
Type: Article
| 2019
Photoelectron imaging and quantum chemistry study of phenolate, difluorophenolate, and dimethoxyphenolate anions - Joanne L. Woodhouse, Alice Henley, Michael A. Parkes and Helen H. Fielding
Type: Article
| 2019
| Item not available on this server.