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Research

Results for molecular dynamics

Publications & Outputs

  1. Multi-Scale Modelling of the Bound Metal Deposition Manufacturing of Ti6Al4V

    Luchinsky, D. G., Hafiychuk, V., Wheeler, K. R., Biswas, S., Roberts, C., Hanson, I. M., Prater, T. J. & McClintock, P. V. E., 23/06/2022, In: Thermo. 2, 3, p. 116–148 33 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  2. Solubility Prediction From First Principles

    Carruthers, J., 2021, Lancaster University. 159 p.

    Research output: Thesis › Doctoral Thesis

  3. How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage: an experimental and computational study

    Van der Paal, J., Hong, S-H., Yusupov, M., Gaur, N., Oh, J-S., Short, R. D., Szili, E. J. & Bogaerts, A., 21/09/2019, In: Physical Chemistry Chemical Physics. 21, 35, p. 19327-19341 15 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  4. Using graph partitioning for scalable distributed quantum molecular dynamics

    Djidjev, H. N., Hahn, G., Mniszewski, S. M., Negre, C. F. A. & Niklasson, A. M. N., 7/09/2019, In: Numerical Algorithms. 12, 9, 19 p., 187.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  5. Prehistory probability distribution of ionic transitions through a graphene nanopore

    Guardiani, C., Barabash, M. L., Gibby, W. A. T., Luchinsky, D. G., Khovanov, I. A. & McClintock, P. V. E., 23/08/2019. 4 p.

    Research output: Contribution to conference - Without ISBN/ISSN › Conference paper › peer-review

  6. Formation of two-dimensional micelles on graphene: a multi-scale theoretical and experimental study

    Robinson, B. J., Bailey, S. W. D., O'Driscoll, L. J., Visontai, D., Welsh, D. J., Mostert, A. B., Mazzocco, R., Rabot, C., Jarvis, S., Kolosov, O. V., Bryce, M. R. & Lambert, C. J., 10/03/2017, (E-pub ahead of print) In: ACS Nano.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  7. Deuterium MAS NMR studies of dynamics on multiple timescales: histidine and oxalic acid

    Chan-Huot, M., Wimperis, S., Gervais, C., Bodenhausen, G. & Duma, L., 12/01/2015, In: ChemPhysChem. 16, 1, p. 204-215 12 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  8. Mode of action and design rules for additives that modulate crystal nucleation

    Anwar, J., Boateng, P. K., Tamaki, R. & Odedra, S., 2009, In: Angewandte Chemie International Edition. 48, 9, p. 1596-1600 5 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  9. Asymmetric crystal growth of alpha-resorcinol from the vapor phase: surface reconstruction and conformational change are the culprits

    Anwar, J., Chatchawalsaisin, J. & Kendrick, J., 2007, In: Angewandte Chemie International Edition. 46, 29, p. 5537-5540 4 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review