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Items where Division is "Faculties (pre 2018 reorg) > Faculty of Natural and Environmental Sciences (pre 2018 reorg) > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)
Current Faculties > Faculty of Engineering and Physical Sciences > School of Chemistry > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)
School of Chemistry > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)" and Year is 2015

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Number of items: 34.

VUV excitation of a vibrational wavepacket in D2 measured through strong-field dissociative ionization - A.R Bainbridge, J. Harrington, A. Kirrander, C. Cacho, E. Springate, W.A. Bryan and R. Minns
Type: Article | 2015

Towards laser driven table-top coherent diffractive X-ray microscopy of cultured hippocampal neurons - Peter D. Baksh, Michal Odstrčil, Aaron Parsons, Rachel Card, Stuart Boden, William Brocklesby and J.G. Frey
Type: Conference or Workshop Item | 2015

Interaction of the antimicrobial peptide polymyxin b1 with both membranes of E. coli: a molecular dynamics study - Nils Berglund, Thomas J. Piggot, Damien Jefferies, Richard B. Sessions, Peter J. Bond and Syma Khalid
Type: Article | 2015

The evolution of digital chemistry at Southampton - Colin Bird, Simon J. Coles and Jeremy G. Frey
Type: Article | 2015

Direct validation of the single step classical to quantum free energy perturbation - Christopher Cave-Ayland, Chris-Kriton Skylaris and Jonathan W. Essex
Type: Article | 2015

An accurate in vitro model of the E. coli envelope - Luke A. Clifton, Stephen A. Holt, Arwel V. Hughes, Emma L. Daulton, Wanatchaporn Arunmanee, Frank Heinrich, Syma Khalid, Damien Jefferies, Timothy R. Charlton, John R.P. Webster, Christian J. Kinane and Jeremy H. Lakey
Type: Article | 2015

Membrane protein structure, function, and dynamics: a perspective from experiments and theory - Zoe Cournia, Toby W. Allen, Ioan Andricioaei, Bruno Antonny, Daniel Baum, Grace Brannigan, Nicolae-Viorel Buchete, Jason T. Deckman, Lucie Delemotte, Coral del Val, Ran Friedman, Paraskevi Gkeka, Hans-Christian Hege, Jérôme Hénin, Marina A. Kasimova, Antonios Kolocouris, Michael L. Klein, Syma Khalid, M. Joanne Lemieux, Norbert Lindow, Mahua Roy, Jana Selent, Mounir Tarek, Florentina Tofoleanu, Stefano Vanni, Sinisa Urban, David J. Wales, Jeremy C. Smith and Ana-Nicoleta Bondar
Type: Article | 2015 | Item not available on this server.

Type: Article | 2015

Type: Article | 2015 | Item availability restricted.

Spectroscopic chemical insights leading to the design of versatile sustainable composites for enhanced marine application - Agnieszka S. Dzielendziak, J. Blake, R. Bounds, K.A. Wilkinson, M. Carravetta, A.R. Chambers, C-K. Skylaris and R. Raja
Type: Article | 2015

Highly unusual triangular crystals of theophylline: The influence of solvent on the growth rates of polar crystal faces - Mark D. Eddleston, Katarzyna E. Hejczyk, Andrew M.C. Cassidy, H P.G. Thompson, Graeme M. Day and William Jones
Type: Article | 2015

Training Schrödinger’s cat: quantum optimal control - Steffen J. Glaser, Ugo Boscain, Tommaso Calarco, Christiane P. Koch, Walter Köckenberger, Ronnie Kosloff, Ilya Kuprov, Burkhard Luy, Sophie Schirmer, Thomas Schulte-Herbrüggen, Dominique Sugny and Frank K. Wilhelm
Type: Article | 2015

Type: Article | 2015

Understanding J-modulation during spatial encoding for sensitivity-optimized ultrafast NMR spectroscopy - Boris Gouilleux, Laetitia Rouger, Benoît Charrier, Ilya Kuprov, Serge Akoka, Jean-Nicolas Dumez and Patrick Giraudeau
Type: Article | 2015 | Item not available on this server.

In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation - Alan Gray, Oliver G. Harlen, Sarah A. Harris, Syma Khalid, Yuk Ming Leung, Richard Lonsdale, Adrian J. Mulholland, Arwen R. Pearson, Daniel J. Read and Robin A. Richardson
Type: Article | 2015 | Item not available on this server.

Type: Article | 2015

The membranes of Gram-negative bacteria: progress in molecular modelling and simulation - Syma Khalid, Nils Berglund, Daniel Holdbrook, Yung Leung and Jamie Parkin
Type: Article | 2015 | Item not available on this server.

Type: Article | 2015

What is the price of open-source software? - Anna I. Krylov, John M. Herbert, Filipp Furche, Martin Head-Gordon, Peter J. Knowles, Roland Lindh, Frederick R. Manby, Peter Pulay, Chris-Kriton Skylaris and Hans-Joachim Werner
Type: Article | 2015 | Item not available on this server.

Anomalous nuclear overhauser effects in carbon-substituted aziridines: scalar cross-relaxation of the first kind - Ilya Kuprov, David M. Hodgson, Johannes Kloesges, Christopher I. Pearson, Barbara Odell and Timothy D.W. Claridge
Type: Article | 2015

The importance of understanding electrodynamics in understanding field effect biosensors - Benjamin Lowe, Yasushi Shibuta, Toshiya Sakata, Chris-Kriton Skylaris and Nicolas Green
Type: Conference or Workshop Item | 2015 | Item not available on this server.

Investigation of the complex water-biomolecule-silica interface via molecular dynamics simulations - Benjamin Lowe, Yasushi Shibuta, Toshiya Sakata, Chris-Kriton Skylaris and Nicolas Green
Type: Conference or Workshop Item | 2015 | Item not available on this server.

Type: Article | 2015 | Item not available on this server.

Free-energy calculations reveal the subtle differences in the interactions of DNA bases with ?-hemolysin - Richard M. A. Manara, Andrew T. Guy, E. Jayne Wallace and Syma Khalid
Type: Article | 2015 | Item not available on this server.

Type: Article | 2015

Type: Article | 2015 | Item availability restricted.

Type: Article | 2015 | Item not available on this server.

Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns - Maximillian J.S. Phipps, Thomas Fox, Christofer S. Tautermann and Chris-Kriton Skylaris
Type: Article | 2015

Chiral phenomena in toroidal metamaterials - Timothy A. Raybould, V.A. Fedotov, N. Papasimakis, Ilya Kuprov, I. Youngs, W.T. Chen, D.P. Tsai and N.I. Zheludev
Type: Conference or Workshop Item | 2015

Water sites, networks, and free energies with grand canonical Monte Carlo - Gregory A. Ross, Michael S. Bodnarchuk and Jonathan W. Essex
Type: Article | 2015

Type: Article | 2015

A “stepping stone” approach for obtaining quantum free energies of hydration - Christopher Sampson, Thomas Fox, Christofer S. Tautermann, Christopher Woods and Chris Skylaris
Type: Article | 2015

The reaction between CH3O2 and BrO radicals: a new source of upper troposphere-lower stratosphere hydroxyl radicals - Dudley Shallcross, Kimberley Leather, Asan Bacak, Ping Xiao, Edmond Lee, Maggie Ng, Daniel Mok, John Dyke, Martyn Chipperfield, M. Anwar Khan and Carl Percival
Type: Article | 2015 | Item availability restricted.

Membrane recognition and dynamics of the RNA Degradosome - Patrick H. Viollier, Henrik Strahl, Catherine Turlan, Syma Khalid, Peter J. Bond, Jean-Marie Kebalo, Pascale Peyron, Leonora Poljak, Marie Bouvier, Leendert Hamoen, Ben F. Luisi and Agamemnon J. Carpousis
Type: Article | 2015

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