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: 9.

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), 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), 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, 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), 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), 8466-8477. (doi:10.1039/C004055J).

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), 5329-5340. (doi:10.1039/B926536H).

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), 8478-8490. (doi:10.1039/C004164E).

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), 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), 515-526. (doi:10.1107/S0108768110028247).

This list was generated on Tue Sep 16 02:43:08 2014 BST.