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 > Chemistry and Chemical Engineering > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)
Chemistry and Chemical Engineering > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)" and Year is 2013
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Number of items: 27.
Article
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
Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences - Colin Bird and Jeremy G. Frey
Type: Article
| 2013
Laboratory notebooks in the digital era: the role of ELNs in record keeping for chemistry and other sciences - Colin L. Bird, Cerys Willoughby and Jeremy G. Frey
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
Structural characterisation of supported Rh(CO)2/gam-Al2O3 catalysts by periodic DFT calculations - John M. Dyke, Otello Maria Roscioni and John Evans
Type: Article
| 2013
| Item not available on this server.
Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions - J. Dziedzic, Q. Hill and C.-K. Skylaris
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.
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion - M. J. Gillan, D. Alfe, P. J. Bygrave, C. R. Taylor and F. R. Manby
Type: Article
| 2013
| Item not available on this server.
Stability and membrane interactions of an autotransport protein: MD simulations of the Hia translocator domain in a complex membrane environment - Daniel A. Holdbrook, Thomas J. Piggot, Mark S.P. Sansom and Syma Khalid
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.
Conformational dynamics and membrane interactions of the E. coli outer membrane protein FecA: A molecular dynamics simulation study - Thomas J. Piggot, Daniel A. Holdbrook and Syma Khalid
Type: Article
| 2013
| Item availability restricted.
A variational method for density functional theory calculations on metallic systems with thousands of atoms - A. Ruiz-Serrano and C.-K. Skylaris
Type: Article
| 2013
Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculations - Álvaro Ruiz-Serrano and Chris-Kriton Skylaris
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
Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations - Karl Wilkinson and Chris-Kriton Skylaris
Type: Article
| 2013
| Item not available on this server.
Book Section
Type: Book Section
| 2013
| Springer
| Item availability restricted.
Type: Book Section
| 2013
| Springer
| Item availability restricted.
Type: Book Section
| 2013
| Springer
| Item availability restricted.
Computational methods for the assignment of vibrational modes in crystalline materials - Daniele Tomerini and Graeme M. Day
Type: Book Section
| 2013
| Springer
| Item not available on this server.
Conference or Workshop Item
Science ajar: how e-science can help (more) open science - Jeremy Frey
Type: Conference or Workshop Item
| 2013