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Understanding molecular simulation: from algorithms to applications
D Frenkel, B Smit
Elsevier, 2023
237952023
Carbon dioxide capture: prospects for new materials
DM D'Alessandro, B Smit, JR Long
Angewandte Chemie International Edition 49 (35), 6058-6082, 2010
43612010
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
38422018
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
12382015
Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity
B Smit, TLM Maesen
Chemical reviews 108 (10), 4125-4184, 2008
8542008
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
6941992
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
6872012
Towards a molecular understanding of shape selectivity
B Smit, TLM Maesen
Nature 451 (7179), 671-678, 2008
6722008
Data-driven design of metal–organic frameworks for wet flue gas CO2 capture
PG Boyd, A Chidambaram, E García-Díez, CP Ireland, TD Daff, R Bounds, ...
Nature 576 (7786), 253-256, 2019
6592019
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
6281995
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
6091999
Simulating the critical behaviour of complex fluids
JI Siepmann, S Karaborni, B Smit
Nature 365 (6444), 330-332, 1993
6041993
Phase diagrams of Lennard‐Jones fluids
B Smit
The Journal of chemical physics 96 (11), 8639-8640, 1992
5951992
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
5842011
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
5602011
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
5281996
Effect of cholesterol on the structure of a phospholipid bilayer
F de Meyer, B Smit
Proceedings of the National Academy of Sciences 106 (10), 3654-3658, 2009
5252009
Mapping of functional groups in metal-organic frameworks
X Kong, H Deng, F Yan, J Kim, JA Swisher, B Smit, OM Yaghi, JA Reimer
Science 341 (6148), 882-885, 2013
5052013
Understanding the diversity of the metal-organic framework ecosystem
SM Moosavi, A Nandy, KM Jablonka, D Ongari, JP Janet, PG Boyd, Y Lee, ...
Nature communications 11 (1), 1-10, 2020
4952020
Why clays swell
EJM Hensen, B Smit
The Journal of Physical Chemistry B 106 (49), 12664-12667, 2002
4912002
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Artiklar 1–20