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Items where Division is "Faculty of Natural and Environmental Sciences > Chemistry > Computational Systems Chemistry" and Year is 2013

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Number of items: 23.

B

Baias, Maria, Dumez, Jean-Nicolas, Svensson, Per H., Schantz, Staffan, Day, Graeme M. and Emsley, Lyndon (2013) De novo determination of the crystal structure of a large drug molecule by crystal structure prediction based powder NMR crystallography Journal of the American Chemical Society, 135, (46), pp. 17501-17507. (doi:10.1021/ja4088874).

Baias, Maria, Widdifield, Cory M., Dumez, Jean-N., Thompson, Hugh P.G., Cooper, Timothy G., Salager, Elodie, Bassil, Sirena, Stein, Robin S., Lesage, Anne, Day, Graeme M. and Emsley, Lyndon (2013) Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy Physical Chemistry Chemical Physics, 15, (21), pp. 8069-8080. (doi:10.1039/C3CP41095A). (PMID:23503809).

Bird, Colin and Frey, Jeremy G. (2013) Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences Chemical Society Reviews, 42, (16), pp. 6754-6775. (doi:10.1039/C3CS60050E). (PMID:23686012).

Bird, Colin L., Willoughby, Cerys and Frey, Jeremy G. (2013) Laboratory notebooks in the digital era: the role of ELNs in record keeping for chemistry and other sciences Chemical Society Reviews, 42, (20), pp. 8157-8175. (doi:10.1039/C3CS60122F). (PMID:23864106).

Bortolato, Andrea, Tehan, Ben G., Bodnarchuk, Michael S., Essex, Jonathan W. and Mason, Jonathan S. (2013) Water network perturbation in ligand binding: Adenosine A2AAntagonists as a case study Journal of Chemical Information and Modeling, 53, (7), pp. 1700-1713. (doi:10.1021/ci4001458).

D

Dyke, John M., Roscioni, Otello Maria and Evans, John (2013) Structural characterisation of supported Rh(CO)2/gam-Al2O3 catalysts by periodic DFT calculations The Journal of Physical Chemistry C, 117, (38), pp. 19464-19470. (doi:10.1021/jp405549k).

Dziedzic, J., Hill, Q. and Skylaris, C.-K. (2013) Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions The Journal of Chemical Physics, 139, (21), p. 214103. (doi:10.1063/1.4832338).

E

Edwards, Luke J., Savostyanov, D.V., Nevzorov, A.A., Concistrè, M., Pileio, G. and Kuprov, Ilya (2013) Grid-free powder averages: on the applications of the Fokker–Planck equation to solid state NMR Journal of Magnetic Resonance, 235, pp. 121-129. (doi:10.1016/j.jmr.2013.07.011).

Eren, E., Parkin, J., Adelanwa, A., Cheneke, B., Movileanu, L., Khalid, S. and van den Berg, B. (2013) Toward understanding the outer membrane uptake of small molecules by Pseudomonas aeruginosa Journal of Biological Chemistry, 288, (17), pp. 12042-12053. (doi:10.1074/jbc.M113.463570). (PMID:23467408).

F

Fox, S.J., Pittock, Chris, Tautermann, C.S., Fox, T., Christ, C., Malcolm, N.O.J., Essex, J. W. and Skylaris, C.-K. (2013) Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies The Journal of Physical Chemistry B, 117, (32), pp. 9478-9485. (doi:10.1021/jp404518r).

Frey, Jeremy (2013) Science ajar: how e-science can help (more) open science At SPRU Seminar Series, United Kingdom.

Frey, Jeremy, Bird, Colin and Willoughby, Cerys (2013) Human aspects of smart spaces for knowledge transfer In, Howlett, R.J., Gabrys, B., Musial-Gabrys, K. and Roach, J. (eds.) Innovation through Knowledge Transfer 2012. London, GB, Springer pp. 19-29. (Smart Innovation, Systems and Technologies, 18). (doi:10.1007/978-3-642-34219-6_3).

Frey, Jeremy, Bird, Colin and Willoughby, Cerys (2013) Smart meeting spaces for knowledge transfer In, Howlett, R.J., Gabrys, B., Musial-Gabrys, K. and Roach, J. (eds.) Innovation through Knowledge Transfer 2012. London, GB, Springer pp. 31-38. (Smart Innovation, Systems and Technologies, 18). (doi:10.1007/978-3-642-34219-6_4).

Frey, Jeremy, Bird, Colin and Willoughby, Cerys (2013) Smart meetings: experimenting with space In, Howlett, R.J., Gabrys, B., Musial-Gabrys, K. and Roach, J. (eds.) Innovation through Knowledge Transfer 2012. London, GB, Springer pp. 11-17. (Smart Innovation, Systems and Technologies, 18). (doi:10.1007/978-3-642-34219-6_2).

K

Kuprov, Ilya (2013) Spin system trajectory analysis under optimal control pulses Journal of Magnetic Resonance (doi:10.1016/j.jmr.2013.02.012).

L

Lee, Louis P., Cole, Daniel J., Skylaris, Chris-Kriton, Jorgensen, William L. and Payne, Mike C. (2013) Polarized protein-specific charges from atoms-in-molecule electron density partitioning Journal of Chemical Theory and Computation, 9, (7), pp. 2981-2991. (doi:10.1021/ct400279d). (PMID:23894231).

M

Mamone, Salvatore, Concistrè, Maria, Heinmaa, Ivo, Carravetta, Marina, Kuprov, Ilya, Wall, Gary, Denning, Mark, Lei, Xuegong, Chen, Judy Y.-C., Li, Yongjun, Murata, Yasujiro, Turro, Nicholas J. and Levitt, Malcolm H. (2013) Nuclear magnetic resonance of hydrogen molecules trapped inside C70Fullerene cages Chemphyschem, 14, (13), pp. 3121-3130. (doi:10.1002/cphc.201300269).

P

Percival, Carl J., Welz, Oliver, Eskola, Arkke J., Savee, John D., Osborn, David L., Topping, David O., Lowe, Douglas, Utembe, Steven R., Bacak, Asan, McFiggans, Gordon, Cooke, Michael C., Xiao, Ping, Archibald, Alexander T., Jenkin, Michael E., Derwent, Richard G., Riipinen, Ilona, Mok, Daniel W. K., Lee, Edmond P.F., Dyke, John M., Taatjes, Craig A. and Shallcross, Dudley E. (2013) Regional and global impacts of Criegee intermediates on atmospheric sulphuric acid concentrations and first steps of aerosol formation Faraday Discussions, pp. 1-29. (doi:10.1039/C3FD00048F).

R

Ruiz-Serrano, A. and Skylaris, C.-K. (2013) A variational method for density functional theory calculations on metallic systems with thousands of atoms The Journal of Chemical Physics, 139, (5), p. 54107. (doi:10.1063/1.4817001).

Ruiz-Serrano, Álvaro and Skylaris, Chris-Kriton (2013) Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculations The Journal of Chemical Physics, 139, (16), p. 164110. (doi:10.1063/1.4826164).

S

Smalheiser, Neil R., Milsted, Andrew J., Hale, Jennifer R., Frey, Jeremy G. and Neylon, Cameron (2013) LabTrove: a lightweight, web based, laboratory “blog” as a route towards a marked up record of work in a bioscience research laboratory PLoS ONE, 8, (7), e67460-[18pp]. (doi:10.1371/journal.pone.0067460).

T

Tomerini, Daniele and Day, Graeme M. (2013) Computational methods for the assignment of vibrational modes in crystalline materials In, Peiponen, Kai-Erik, Zeitler, Axel and Kuwata-Gonokami, Makoto (eds.) Terahertz Spectroscopy and Imaging. New York, US, Springer pp. 151-190. (Springer Series in Optical Sciences, 171). (doi:10.1007/978-3-642-29564-5_7).

W

Wilkinson, Karl and Skylaris, Chris-Kriton (2013) Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations Journal of Computational Chemistry, 34, (28), pp. 2446-2459. (doi:10.1002/jcc.23410).

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