Items where Author is "Sims, Mark"

Poll, Kristian and Sims, Mark (2022) Sub-layer rationale of anomalous layer-shrinkage from atomistic simulations of a fluorinated mesogen. Materials Advances, 3 (2). pp. 1212-1223. ISSN 2633-5409

Poll, Kristian and Sims, Mark (2020) An insight into de Vries behaviour of smectic liquid crystals from atomistic molecular dynamics simulations. Journal of Materials Chemistry C, 8 (37). pp. 13040-13052. ISSN 2050-7526

Zaytsev, Andrey, Bulmer, Rachel, Kozhevnikov, Valery, Sims, Mark, Modolo, Giuseppe, Wilden, Andreas, Waddell, Paul, Geist, Andreas, Panak, Petra, Wessling, Patrik and Lewis, Frank (2020) Exploring the Subtle Effect of Aliphatic Ring Size on Minor Actinide Extraction Properties and Metal Ion Speciation in Bis‐1,2,4‐Triazine Ligands. Chemistry: A European Journal, 26 (2). pp. 428-437. ISSN 0947-6539

Sims, Mark, Abbott, Laurence, Goodby, John W. and Moore, John N. (2019) Shape segregation in molecular organisation: a combined X-ray scattering and molecular dynamics study of smectic liquid crystals. Soft Matter, 15 (38). pp. 7722-7732. ISSN 1744-683X

Sims, Mark, Abbott, Laurence, Richardson, Robert, Goodby, John and Moore, John (2019) Considerations in the determination of orientational order parameters from X-ray scattering experiments. Liquid Crystals, 46 (1). pp. 11-24. ISSN 0267-8292

Sims, Mark, Mandle, Richard, Goodby, John and Moore, John (2017) Guest–host systems containing anthraquinone dyes with multiple visible transitions giving positive and negative dichroic order parameters: an assessment of principal molecular axes and computational methods. Liquid Crystals, 44 (12-13). pp. 2029-2045. ISSN 0267-8292

Sims, Mark, Abbott, Laurence, Cowling, Stephen, Goodby, John and Moore, John (2017) Principal molecular axis and transition dipole moment orientations in liquid crystal systems: an assessment based on studies of guest anthraquinone dyes in a nematic host. Physical Chemistry Chemical Physics, 19 (1). pp. 813-827. ISSN 1463-9076

Sims, Mark (2016) Dyes as guests in ordered systems: current understanding and future directions. Liquid Crystals, 43 (13-15). pp. 2363-2374. ISSN 0267-8292

Sims, Mark, Abbott, Laurence, Cowling, Stephen, Goodby, John and Moore, John (2016) Experimental and molecular dynamics studies of anthraquinone dyes in a nematic liquid-crystal host: a rationale for observed alignment trends. Physical Chemistry Chemical Physics, 18 (30). pp. 20651-20663. ISSN 1463-9076

Sims, Mark, Abbott, Laurence, Cowling, Stephen, Goodby, John and Moore, John (2016) Molecular Design Parameters of Anthraquinone Dyes for Guest–Host Liquid-Crystal Applications: Experimental and Computational Studies of Spectroscopy, Structure, and Stability. The Journal of Physical Chemistry C, 120 (20). pp. 11151-11162. ISSN 1932-7447

Sims, Mark, Abbott, Laurence, Cowling, Stephen, Goodby, John and Moore, John (2015) Dyes in Liquid Crystals: Experimental and Computational Studies of a Guest-Host System Based on a Combined DFT and MD Approach. Chemistry: A European Journal, 21 (28). pp. 10123-10130. ISSN 0947-6539