Items where Division is "Faculty of Natural and Environmental Sciences > Chemistry > Computational Systems Chemistry" and Year is 2009

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Number of items: 9.

Borkum, Mark, Coles, Simon J. and Frey, Jeremy G. (2009) Integration of oreChem with the eCrystals repository for crystal structures At 9th UK e-Science All Hands Meeting, United Kingdom. 07 - 09 Dec 2009. 3 pp.

Chalmers, Kirsten H., De Luca, Elena, Hogg, Naomi H. M., Kenwright, Alan M., Kuprov, Ilya, Parker, David, Botta, Mauro, Wilson, J. Ian and Blamire, Andrew M. (2009) Design principles and theory of paramagnetic fluorine-labelled lanthanide complexes as probes for19F magnetic resonance: a proof-of-concept study Chemistry - A European Journal, 16, (1), pp. 134-148. (doi:10.1002/chem.200902300).

Coropceanu, Veaceslav, Sánchez-Carrera, Roel S., Paramonov, Pavel, Day, Graeme M. and Brédas, Jean-Luc (2009) Interaction of charge carriers with lattice vibrations in organic molecular semiconductors: Naphthalene as a case study The Journal of Physical Chemistry C, 113, (11), pp. 4679-4686. (doi:10.1021/jp900157p).

Cruz-Cabeza, Aurora J., Day, Graeme M. and Jones, William (2009) Predicting inclusion behaviour and framework structures in organic crystals Chemistry - A European Journal, 15, (47), pp. 13033-13040. (doi:10.1002/chem.200901703).

Day, Graeme M., Cooper, Timothy G., Cruz-Cabeza, Aurora J., Hejczyk, Katarzyna E., Ammon, Herman L., Boerrigter, Stephan X.M., Tan, Jeffrey S., Della Valle, Raffaele G., Venuti, Elisabetta, Jose, Jovan, Gadre, Shridhar R., Desiraju, Gautam R., Thakur, Tejender S., van Eijck, Bouke P., Facelli, Julio C., Bazterra, Victor E., Ferraro, Marta B., Hofmann, Detlef W.M., Neumann, Marcus A., Leusen, Frank J J., Kendrick, John, Price, Sarah L., Misquitta, Alston J., Karamertzanis, Panagiotis G., Welch, Gareth W.A., Scheraga, Harold A., Arnautova, Yelena A., Schmidt, Martin U., van de Streek, Jacco, Wolf, Alexandra K. and Schweizer, Bernd (2009) Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test Acta Crystallographica Section B - Structural Science, 65, (2), pp. 107-125. (doi:10.1107/S0108768109004066).

Hudec, René, Mills, B., Rogers, E.T.F., Grant-Jacob, J., Stebbings, S.L., Praeger, M., de Paula, A.M., Froud, C.A., Chapman, R.T., Butcher, T.J., Brocklesby, W.S., Frey, J.G. and Pina, Ladislav (2009) EUV off-axis focusing using a high harmonic source At SPIE Europe Conference on EUV and X-Ray Optics - Synergy between Laboratory and Space/Optics + Optoelectronics Symposium, Czech Republic. 20 - 22 Apr 2009. (doi:10.1117/12.820682).

Kuprov, Ilya and Rodgers, Christopher T. (2009) Derivatives of spin dynamics simulations The Journal of Chemical Physics, 131, (23), 234108-[8 pages]. (doi:10.1063/1.3267086).

Parrott, Edward P.J., Zeitler, J. Axel, Friščić, Tomislav, Pepper, Michael, Jones, William, Day, Graeme M. and Gladden, Lynn F. (2009) Testing the sensitivity of terahertz spectroscopy to changes in molecular and supramolecular structure: a study of structurally similar cocrystals Crystal Growth & Design, 9, (3), pp. 1452-1460. (doi:10.1021/cg8008893).

Senthamarai, Russell R.P., Kuprov, Ilya and Pervushin, Konstantin (2009) Benchmarking NMR experiments: a relational database of protein pulse sequences Journal of Magnetic Resonance, 203, (1), pp. 129-137. (doi:10.1016/j.jmr.2009.12.008).

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