The University of Southampton
University of Southampton Institutional Repository

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 2013

Up a level
Export as [feed] Atom [feed] RSS 1.0 [feed] RSS 2.0
Group by: No Grouping | Authors/Creators | Item Type
Number of items: 26.

De novo determination of the crystal structure of a large drug molecule by crystal structure prediction based powder NMR crystallography - Maria Baias, Jean-Nicolas Dumez, Per H. Svensson, Staffan Schantz, Graeme M. Day and Lyndon Emsley
Type: Article | 2013

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy - Maria Baias, Cory M. Widdifield, Jean-N. Dumez, Hugh P.G. Thompson, Timothy G. Cooper, Elodie Salager, Sirena Bassil, Robin S. Stein, Anne Lesage, Graeme M. Day and Lyndon Emsley
Type: Article | 2013

Type: Article | 2013

Type: Article | 2013

Water network perturbation in ligand binding: Adenosine A2AAntagonists as a case study - Andrea Bortolato, Ben G. Tehan, Michael S. Bodnarchuk, Jonathan W. Essex and Jonathan S. Mason
Type: Article | 2013 | Item not available on this server.

Bright extreme-ultraviolet high-order-harmonic radiation from optimized pulse compression in short hollow waveguides - Thomas Butcher, P.N. Anderson, Richard Chapman, P. Horak, J.G. Frey and W.S. Brocklesby
Type: Article | 2013

Type: Article | 2013 | Item not available on this server.

Type: Article | 2013 | Item not available on this server.

Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein - Jacek Dziedzic, Stephen J. Fox, Thomas Fox, Christofer S. Tautermann and Chris-Kriton Skylaris
Type: Article | 2013 | Item not available on this server.

Grid-free powder averages: on the applications of the Fokker–Planck equation to solid state NMR - Luke J. Edwards, D.V. Savostyanov, A.A. Nevzorov, M. Concistrè, G. Pileio and Ilya Kuprov
Type: Article | 2013 | Item not available on this server.

Toward understanding the outer membrane uptake of small molecules by Pseudomonas aeruginosa - E. Eren, J. Parkin, A. Adelanwa, B. Cheneke, L. Movileanu, S. Khalid and B. van den Berg
Type: Article | 2013 | Item not available on this server.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies - S.J. Fox, Chris Pittock, C.S. Tautermann, T. Fox, C. Christ, N.O.J. Malcolm, J. W. Essex and C.-K. Skylaris
Type: Article | 2013 | Item availability restricted.

Type: Conference or Workshop Item | 2013

Human aspects of smart spaces for knowledge transfer - Jeremy Frey, Colin Bird and Cerys Willoughby
Type: Book Section | 2013 | Springer | Item availability restricted.

Smart meeting spaces for knowledge transfer - Jeremy Frey, Colin Bird and Cerys Willoughby
Type: Book Section | 2013 | Springer | Item availability restricted.

Smart meetings: experimenting with space - Jeremy Frey, Colin Bird and Cerys Willoughby
Type: Book Section | 2013 | Springer | Item availability restricted.

Type: Article | 2013 | Item not available on this server.

Type: Article | 2013 | Item not available on this server.

Polarized protein-specific charges from atoms-in-molecule electron density partitioning - Louis P. Lee, Daniel J. Cole, Chris-Kriton Skylaris, William L. Jorgensen and Mike C. Payne
Type: Article | 2013 | Item availability restricted.

Regional and global impacts of Criegee intermediates on atmospheric sulphuric acid concentrations and first steps of aerosol formation - Carl J. Percival, Oliver Welz, Arkke J. Eskola, John D. Savee, David L. Osborn, David O. Topping, Douglas Lowe, Steven R. Utembe, Asan Bacak, Gordon McFiggans, Michael C. Cooke, Ping Xiao, Alexander T. Archibald, Michael E. Jenkin, Richard G. Derwent, Ilona Riipinen, Daniel W. K. Mok, Edmond P.F. Lee, John M. Dyke, Craig A. Taatjes and Dudley E. Shallcross
Type: Article | 2013 | Item not available on this server.

Type: Article | 2013 | Item availability restricted.

Type: Article | 2013

Type: Article | 2013 | Item not available on this server.

LabTrove: a lightweight, web based, laboratory “blog” as a route towards a marked up record of work in a bioscience research laboratory - Neil R. Smalheiser, Andrew J. Milsted, Jennifer R. Hale, Jeremy G. Frey and Cameron Neylon
Type: Article | 2013

Type: Book Section | 2013 | Springer | Item not available on this server.

Type: Article | 2013 | Item not available on this server.

This list was generated on Tue Feb 25 01:57:03 2020 GMT.
Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×