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Items where Division is "Faculty of Natural and Environmental Sciences > Chemistry > Computational Systems Chemistry" and Year is 2010

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Number of items: 15.

Adams, Dave J., Morris, Kyle, Chen, Lin, Serpell, Louise C., Bacsa, John and Day, Graeme M. (2010) The delicate balance between gelation and crystallisation: structural and computational investigations Soft Matter, 6, (17), pp. 4144-4156. (doi:10.1039/C0SM00409J).

Cruz-Cabeza, Aurora J., Karki, Shyam, Fábián, László, Friščić, Tomislav, Day, Graeme M. and Jones, William (2010) Predicting stoichiometry and structure of solvates Chemical Communications, 46, (13), pp. 2224-2226. (doi:10.1039/B922955H).

Day, Graeme M. (2010) Chapter 2. Computational crystal structure prediction: towards in silico solid form screening In, Tiekink, Edward R.T., Vittal, Jagadese and Zaworotko, Michael (eds.) Organic Crystal Engineering: Frontiers in Crystal Engineering. Chichester, GB, Wiley pp. 43-66. (doi:10.1002/9780470681794.ch2).

Day, Graeme M. and Cooper, Timothy G. (2010) Crystal packing predictions of the alpha-amino acids: methods assessment and structural observations CrystEngComm, 12, (8), pp. 2443-2453. (doi:10.1039/C002213F).

Görbitz, Carl Henrik, Dalhus, Bjørn and Day, Graeme M. (2010) Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals Physical Chemistry Chemical Physics, 12, (30), pp. 8466-8477. (doi:10.1039/C004055J).

Hogben, H. J., Hore, P. J. and Kuprov, Ilya (2010) Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry The Journal of Chemical Physics, 132, (17), 174101-[10 pages]. (doi:10.1063/1.3398146).

Hogben, H.J., Krzystyniak, M., Charnock, G.T.P., Hore, P.J. and Kuprov, Ilya (2010) Spinach – a software library for simulation of spin dynamics in large spin systems Journal of Magnetic Resonance, 208, (2), pp. 179-194. (doi:10.1016/j.jmr.2010.11.008).

Jones, James T.A., Holden, Daniel, Mitra, Tamoghna, Hasell, Tom, Adams, Dave J., Jelfs, Kim E., Trewin, Abbie, Willock, David J., Day, Graeme M., Bacsa, John, Steiner, Alexander and Cooper, Andrew I. (2010) On-off porosity switching in a molecular organic solid Angewandte Chemie International Edition, 50, (3), pp. 749-753. (doi:10.1002/anie.201006030).

Kuprov, Ilya (2010) Diagonalization-free implementation of spin relaxation theory for large spin systems Journal of Magnetic Resonance, 209, (1), pp. 31-38. (doi:10.1016/j.jmr.2010.12.004).

Li, Ruoyu, Zeitler, J. Axel, Tomerini, Daniele, Parrott, Edward P. J., Gladden, Lynn F. and Day, Graeme M. (2010) A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid Physical Chemistry Chemical Physics, 12, (20), pp. 5329-5340. (doi:10.1039/B926536H).

Natrajan, Louise S., Khoabane, Ntai M., Dadds, Benjamin L., Muryn, Christopher A., Pritchard, Robin G., Heath, Sarah L., Kenwright, Alan M., Kuprov, Ilya and Faulkner, Stephen (2010) Probing the structure, conformation, and stereochemical exchange in a family of lanthanide complexes derived from tetrapyridyl-appended cyclen Inorganic Chemistry, 49, (17), pp. 7700-7709. (doi:10.1021/ic100447m).

Price, Sarah L., Leslie, Maurice, Welch, Gareth W.A., Habgood, Matthew, Price, Louise S., Karamertzanis, Panagiotis G. and Day, Graeme M. (2010) Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials Physical Chemistry Chemical Physics, 12, (30), pp. 8478-8490. (doi:10.1039/C004164E).

Santabarbara, Stefano, Kuprov, Ilya, Poluektov, Oleg, Casal, Antonio, Russell, Charlotte A., Purton, Saul and Evans, Michael C. W. (2010) Directionality of electron-transfer reactions in photosystem I of prokaryotes: universality of the bidirectional electron-transfer model The Journal of Physical Chemistry B, 114, (46), pp. 15158-15171. (doi:10.1021/jp1044018).

Sánchez-Carrera, Roel S., Paramonov, Pavel, Day, Graeme M., Coropceanu, Veaceslav and Brédas, Jean-Luc (2010) Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene Journal of the American Chemical Society, 132, (41), pp. 14437-14446. (doi:10.1021/ja1040732).

Schmidt, Martin U., Paulus, Erich F., Rademacher, Nadine and Day, G.M. (2010) Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones Acta Crystallographica Section B - Structural Science, 66, (5), pp. 515-526. (doi:10.1107/S0108768110028247).

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