| Understanding Molecular Simulations (2nd edition) D Frenkel, B Smit Understanding Molecular Simulations, 2002 | 18972* | 2002 |
| Carbon dioxide capture: prospects for new materials DM D'Alessandro, B Smit, JR Long Angewandte Chemie International Edition 49 (35), 6058-6082, 2010 | 3278 | 2010 |
| Carbon capture and storage (CCS): the way forward M Bui, CS Adjiman, A Bardow, EJ Anthony, A Boston, S Brown, ... Energy & Environmental Science 11 (5), 1062-1176, 2018 | 863 | 2018 |
| Cooperative insertion of CO2 in diamine-appended metal-organic frameworks TM McDonald, JA Mason, X Kong, ED Bloch, D Gygi, A Dani, V Crocella, ... Nature 519 (7543), 303-308, 2015 | 726 | 2015 |
| Novel scheme to study structural and thermal properties of continuously deformable molecules D Frenkel, G Mooij, B Smit Journal of Physics: Condensed Matter 4 (12), 3053, 1992 | 645 | 1992 |
| Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity B Smit, TLM Maesen Chemical reviews 108 (10), 4125-4184, 2008 | 606 | 2008 |
| Computer simulations of vapor–liquid phase equilibria of n‐alkanes B Smit, S Karaborni, JI Siepmann The Journal of chemical physics 102 (5), 2126-2140, 1995 | 578 | 1995 |
| Simulating the critical behaviour of complex fluids JI Siepmann, S Karaborni, B Smit Nature 365 (6444), 330-332, 1993 | 542 | 1993 |
| Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite TJH Vlugt, R Krishna, B Smit The Journal of Physical Chemistry B 103 (7), 1102-1118, 1999 | 535 | 1999 |
| Phase diagrams of Lennard‐Jones fluids B Smit The Journal of chemical physics 96 (11), 8639-8640, 1992 | 496 | 1992 |
| In silico screening of carbon-capture materials LC Lin, AH Berger, RL Martin, J Kim, JA Swisher, K Jariwala, CH Rycroft, ... Nature materials 11 (7), 633-641, 2012 | 476 | 2012 |
| Towards a molecular understanding of shape selectivity B Smit, TLM Maesen Nature 451 (7179), 671-678, 2008 | 457 | 2008 |
| Metal− organic frameworks as adsorbents for hydrogen purification and precombustion carbon dioxide capture ZR Herm, JA Swisher, B Smit, R Krishna, JR Long Journal of the American Chemical Society 133 (15), 5664-5667, 2011 | 439 | 2011 |
| Selective Binding of O2 over N2 in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites ED Bloch, LJ Murray, WL Queen, S Chavan, SN Maximoff, JP Bigi, ... Journal of the American Chemical Society 133 (37), 14814-14822, 2011 | 411 | 2011 |
| The swelling of clays: molecular simulations of the hydration of montmorillonite S Karaborni, B Smit, W Heidug, J Urai, E Van Oort Science 271 (5252), 1102-1104, 1996 | 411 | 1996 |
| Why clays swell EJM Hensen, B Smit The Journal of Physical Chemistry B 106 (49), 12664-12667, 2002 | 373 | 2002 |
| Simulating the self-assembly of gemini (dimeric) surfactants S Karaborni, K Esselink, PAJ Hilbers, B Smit, J Karthauser, NM Van Os, ... Science 266 (5183), 254-256, 1994 | 370 | 1994 |
| Computer simulations in the Gibbs ensemble B Smit, P De Smedt, D Frenkel Molecular physics 68 (4), 931-950, 1989 | 362 | 1989 |
| United atom force field for alkanes in nanoporous materials D Dubbeldam, S Calero, TJH Vlugt, R Krishna, TLM Maesen, B Smit The Journal of Physical Chemistry B 108 (33), 12301-12313, 2004 | 356 | 2004 |
| Computer simulations of a water/oil interface in the presence of micelles B Smit, PAJ Hilbers, K Esselink, LAM Rupert, NM Van Os, AG Schlijper Nature 348 (6302), 624-625, 1990 | 348 | 1990 |
Daan FrenkelUniversity of Cambridge, UKVerified email at cam.ac.uk
