Items where Author is "Boothroyd, Simon"

Horton, Joshua T. and Boothroyd, Simon and Wagner, Jeffrey and Mitchell, Joshua A. and Gokey, Trevor and Dotson, David L. and Behara, Pavan Kumar and Ramaswamy, Venkata Krishnan and Mackey, Mark and Chodera, John D. and Anwar, Jamshed and Mobley, David L. and Cole, Daniel J. (2022) Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale. Journal of Chemical Information and Modeling, 62 (22). pp. 5622-5633. ISSN 1549-9596

Boothroyd, Simon and Anwar, Jamshed (2019) Solubility prediction for a soluble organic molecule via chemical potentials from density of states. Journal of Chemical Physics, 151: 184113. ISSN 0021-9606

Boothroyd, Simon and Kerridge, Andrew and Broo, Anders and Buttar, David and Anwar, Jamshed (2018) Solubility prediction from first principles: a density of states approach. Physical Chemistry Chemical Physics, 20 (32). pp. 20981-20987. ISSN 1463-9076

Boothroyd, Simon and Kerridge, Andrew and Broo, Anders and Buttar, David and Anwar, Jamshed (2018) Why Do Some Molecules Form Hydrates or Solvates? Crystal Growth and Design, 18 (3). pp. 1903-1908. ISSN 1528-7483

Boothroyd, Simon and Anwar, Jamshed and Kerridge, Andrew (2018) Phase equilibria from molecular simulation. PhD thesis, Lancaster University.

Boothroyd, Simon and Anwar, Jamshed (2015) Conceptual, self-assembling graphene nanocontainers. Nanoscale. ISSN 2040-3364