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Items where Division is "Faculty of Natural and Environmental Sciences > Chemistry > Computational Systems Chemistry" and Year is 2012

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Number of items: 20.

Charnock, G.T.P., Krzystyniak, M. and Kuprov, Ilya (2012) Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra Journal of Magnetic Resonance, 216, pp. 62-68. (doi:10.1016/j.jmr.2012.01.003).

Day, Graeme M. (2012) Crystal structure prediction In, Steed, Jonathan and Gale, Philip A. (eds.) Supramolecular Chemistry: From Molecules to Nanomaterials. Chichester, GB, Wiley (doi:10.1002/9780470661345.smc109).

Dymond, M.K., Hague, C.V., Postle, A.D. and Attard, G.S. (2012) An in vivo ratio control mechanism for phospholipid homeostasis: evidence from lipidomic studies Journal of the Royal Society Interface, 10, (80), p. 20120854. (doi:10.1098/rsif.2012.0854). (PMID:23256189).

Dziedzic, Jacek, Fox, Stephen J., Fox, Thomas, Tautermann, Christofer S. and Skylaris, Chris-Kriton (2012) Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein International Journal of Quantum Chemistry, 113, (6), pp. 771-785. (doi:10.1002/qua.24075).

Edwards, Luke J. and Kuprov, Ilya (2012) Parallel density matrix propagation in spin dynamics simulations The Journal of Chemical Physics, 136, (4), p. 44108. (doi:10.1063/1.3679656).

Frey, J.G. (2012) Smart labs for smart people: joining physical, digital and personal spaces to facilitate research and learning At S-Lab Conference and Awards 2012.

Frey, Jeremy G. (2012) Digital and Physical Labs At Semantic Chemistry II, United States.

Frey, Jeremy G. (2012) “Great expectations”: supporting inter-disciplinary, multi- disciplinary, and open collaborations At Scholarly outreach, impact and outcomes: The sixth UCL Bloomsbury conference, United Kingdom. 28 - 29 Jun 2012.

Frey, Jeremy G. (2012) Science Ajar: The Opportunities for Open Science At Transforming Opportunities in Scholarly Discourse, JISC/CNI Conference, United Kingdom.

Frey, Jeremy G. (2012) The semantic web meets chemists wet and dry At OSCAT 2012 International Conference On Open Source for Computer - Aided Translational Medicine, India. 22 - 25 Feb 2012.

Guy, Andrew T., Piggot, Thomas J. and Khalid, Syma (2012) Single-stranded DNA within nanopores: conformational dynamics and implications for sequencing; a molecular dynamics simulation study Biophysical Journal, 103, (5), pp. 1028-1036. (doi:10.1016/j.bpj.2012.08.012). (PMID:23009852).

Holdbrook, Daniel A., Piggot, Thomas J., Sansom, Mark S.P. and Khalid, Syma (2012) Stability and membrane interactions of an autotransport protein: MD simulations of the Hia translocator domain in a complex membrane environment Biochimica et Biophysica Acta (BBA) - Biomembranes, 1828, (2), pp. 715-723. (doi:10.1016/j.bbamem.2012.09.002). (PMID:22982599).

Karabanov, Alexander, van der Drift, Anniek, Edwards, Luke J., Kuprov, Ilya and Köckenberger, Walter (2012) Quantum mechanical simulation of solid effect dynamic nuclear polarisation using Krylov–Bogolyubov time averaging and a restricted state-space Physical Chemistry Chemical Physics, 14, (8), pp. 2658-2668. (doi:10.1039/C2CP23233B).

Orsi, Mario and Essex, Jonathan W. (2012) Physical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulations Faraday Discussions, 161, pp. 249-272. (doi:10.1039/C2FD20110K).

Penfold, T. J., Spesyvtsev, R, Kirkby, O. M., Minns, R. S., Parker, D. S. N., Fiedling, H. H. and Worth, G. A, (2012) Quantum dynamics study of the competing ultrafast intersystem crossing and internal conversion in the “channel 3” region of benzene The Journal of Chemical Physics, 137, pp. 24310-24311. (doi:10.1063/1.4767054).

Petrovic, Vladimir, Siano, Marco and White, James L et al. (2012) Transient x-ray fragmentation: probing a prototypical photoinduced ring opening Physical Review Letters, 108, (25), 253006-[5 pages]. (doi:10.1103/PhysRevLett.108.253006).

Piggot, Thomas J., Holdbrook, Daniel A. and Khalid, Syma (2012) Conformational dynamics and membrane interactions of the E. coli outer membrane protein FecA: A molecular dynamics simulation study Biochimica et Biophysica Acta (BBA) - Biomembranes, 1828, (2), pp. 284-293. (doi:10.1016/j.bbamem.2012.08.021). (PMID:22960041).

Piggot, Thomas J., Piñeiro, Ángel and Khalid, Syma (2012) Molecular dynamics simulations of phosphatidylcholine membranes: a comparative force field study Journal of Chemical Theory and Computation, 8, (11), pp. 4593-4609. (doi:10.1021/ct3003157).

Pileio, Giuseppe, Hill-Cousins, Joseph T., Mitchell, Sam, Kuprov, Ilya, Brown, Lynda J., Brown, Richard C.D. and Levitt, Malcolm H. (2012) Long-lived nuclear singlet order in near-equivalent 13c spin pairs Journal of the American Chemical Society, 134, (42), pp. 17494-17497. (doi:10.1021/ja3089873).

Yan, Dongpeng, Delori, Amit, Lloyd, Gareth O., Patel, Bhavnita, Friščić, Tomislav, Day, Graeme M., Bučar, Dejan-Krešimir, Jones, William, Lu, Jun, Wei, Min, Evans, David G. and Duan, Xue (2012) Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals CrystEngComm, 14, (16), pp. 5121-5123. (doi:10.1039/C2CE25217A).

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