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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 2019

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Number of items: 50.

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

Type: Article | 2019 | Item availability restricted.

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 | Item availability restricted.

How does polymorphism affect the interfacial charge-transfer states in organic photovoltaics? - Gabriele Boschetto, Michal Krompiec and Chris-Kriton Skylaris
Type: Article | 2019 | Item availability restricted.

Type: Dataset | 2019 | University of Southampton

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 | Item availability restricted.

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 | Item availability restricted.

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 | Item availability restricted.

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 | Item availability restricted.

Type: Monograph | 2019 | University of Southampton

Data for '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: 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 | Item availability restricted.

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 | 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 Press Inc. | Item not available on this server.

Quantitative analysis of Q2 14N quadrupolar coupling using 1H detected 14N solid-state NMR† - James Jarvis, Maria Concistre, Ibraheem Haies, Richard Bounds, Ilya Kuprov and Marina Carravetta
Type: Article | 2019 | Item availability restricted.

Type: Article | 2019 | Item availability restricted.

Type: Monograph | 2019 | University of Southampton

Type: Monograph | 2019 | University of Southampton

Type: Monograph | 2019 | University of Southampton

Type: Review | 2019

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

AI3SD AI in Materials Discovery Workshop Report 2019 - Nicola Knight and Colin Leonard Bird
Type: Monograph | 2019 | University of Southampton

Defeating the matrix - Ilya Kuprov
Type: Article | 2019 | Item availability restricted.

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 | Item availability restricted.

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 | Item availability restricted.

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

Type: Article | 2019 | Item availability restricted.

Type: Article | 2019 | Item availability restricted.

Type: Article | 2019 | Item availability restricted.

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 | Item availability restricted.

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 | Item availability restricted.

Type: Monograph | 2019 | University of Southampton

In-depth characterization of icosahedral ordering in liquid copper - Szymon Winczewski, Jacek Dziedzic and Jarosław Rybicki
Type: Article | 2019 | Item availability restricted.

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.

This list was generated on Tue Nov 19 01:41:41 2019 GMT.
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