Browse by Journal or other publication

2022

Bell, Andrew M. and Mulheran, Paul A. (2022) Modelling multi-scale material growth and erosion under energetic atomic deposition. Molecular Simulation, 48 (16). pp. 1445-1455. ISSN 1029-0435

2018

Jorge, Miguel and Bock, Henry (2018) Engineering self-assembly. Molecular Simulation, 44 (6). pp. 433-434. ISSN 1029-0435

Jorge, Miguel and Milne, Andrew W. and Sobek, Olivia N. and Centi, Alessia and Pérez-Sánchez, Germán and Gomes, José R. B. (2018) Modelling the self-assembly of silica-based mesoporous materials. Molecular Simulation, 44 (6). pp. 435-452. ISSN 1029-0435

2016

Agius Anastasi, Anthea and Ritos, Konstantinos and Cassar, Glenn and Borg, Matthew K. (2016) Mechanical properties of pristine and nanoporous graphene. Molecular Simulation. pp. 1-10. ISSN 1029-0435

Cardona, Javier and Fartaria, Rui and Sweatman, Martin B. and Lue, Leo (2016) Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols, and monoethanolamine. Molecular Simulation, 42 (5). pp. 370-390. ISSN 1029-0435

2014

Fischer, Michael and Gomes, Jose R. B. and Jorge, Miguel (2014) Computational approaches to study adsorption in MOFs with unsaturated metal sites. Molecular Simulation, 40 (7-9). pp. 537-556. ISSN 1029-0435

2012

Nicholls, William and Borg, Matthew Karl and Lockerby, Duncan A. and Reese, Jason (2012) Water transport through carbon nanotubes with defects. Molecular Simulation, 38 (10). pp. 781-785. ISSN 1029-0435

2011

Atamas, Alexander and Koudriachova, Marina V. and de Leeuw, Simon W. and Sweatman, Martin B. (2011) Monte Carlo calculations of the free energy of ice-like structures using the self-referential method. Molecular Simulation, 37 (4). pp. 284-292. ISSN 1029-0435

2010

Borg, Matthew Karl and Macpherson, Graham and Reese, Jason (2010) Controllers for imposing continuum-to-molecular boundary conditions in arbitrary fluid flow geometries. Molecular Simulation, 36 (10). pp. 745-757. ISSN 1029-0435

2009

Mulheran, P.A. and Kubiak, K. (2009) Protein adsorption mechanisms on solid surfaces: lysozyme-on-mica. Molecular Simulation, 35 (7). pp. 561-566. ISSN 1029-0435

Mulheran, P.A. and Browne, C.S. and Moghaddam, Y. (2009) Adatoms and interstitials in the rutile TiO2 (110) surface: structure and dynamics. Molecular Simulation, 35 (7). pp. 532-537. ISSN 1029-0435

Sweatman, M.B. (2009) New techniques for simulating crystals. Molecular Simulation, 35 (10-11). pp. 897-909. ISSN 1029-0435

2008

Macpherson, Graham B. and Reese, Jason M. (2008) Molecular dynamics in arbitrary geometries : parallel evaluation of pair forces. Molecular Simulation, 34 (1). pp. 97-115. ISSN 1029-0435

2007

Macpherson, G.B. and Borg, M.K. and Reese, J.M. (2007) Generation of initial molecular dynamics configurations in arbitrary geometries and in parallel. Molecular Simulation, 33 (15). pp. 1199-1212. ISSN 1029-0435

2006

Sweatman, M.B. and Quirke, N. and Zhu, W. and Kapteijn, R. (2006) Analysis of gas adsorption in Kureha active carbon based on the slit-pore model and Monte-Carlo simulations. Molecular Simulation, 32 (7). pp. 513-522. ISSN 1029-0435

2005

Sweatman, M.B. and Quirke, N. (2005) Modelling gas mixture adsorption in active carbons. Molecular Simulation, 31 (9). pp. 667-681. ISSN 1029-0435

2004

Striolo, Alberto and Colina, Coray M. and Gubbins, Keith E. and Elvassore, Nicola and Lue, L. (2004) The depletion attraction between pairs of colloid particles in polymer solution. Molecular Simulation, 30 (7). pp. 437-449. ISSN 1029-0435

Sweatman, M.B. and Quirke, N. (2004) Simulating fluid-solid equilibrium with the Gibbs ensemble. Molecular Simulation, 30 (1). pp. 23-28. ISSN 1029-0435

2001

Sweatman, M.B. and Quirke, N. (2001) Modelling gas adsorption in slit-pores using Monte Carlo simulation. Molecular Simulation, 27 (5-6). pp. 295-321. ISSN 1029-0435