Divers

Short bio

Outlook

Berend Smit received an MSc in Chemical Engineering in 1987 and an MSc in Physics both from the Technical University in Delft (the Netherlands). He received in 1990 cum laude PhD in Chemistry from Utrecht University (the Netherlands). He was a (senior) Research Physicists at Shell Research from 1988-1997, Professor of Computational Chemistry at the University of Amsterdam (the Netherlands) 1997-2007. In 2004 Berend Smit was elected Director of the European Center of Atomic and Molecular Computations (CECAM) Lyon France. Since 2007 he is Professor of Chemical Engineering and Chemistry at U.C. Berkeley and Faculty Chemist at Materials Sciences Division, Lawrence Berkeley National Laboratory. Since 2014 he is director of the laboratory for molecular simulations (LSMO) at EPFL.

Berend Smit's research focuses on the application and development of novel molecular simulation techniques, with emphasis on energy related applications. Together with Daan Frenkel he wrote the textbook Understanding Molecular Simulations and together with Jeff Reimer, Curt Oldenburg, and Ian Bourg the textbook Introduction to Carbon Capture and Sequestration.


Short CV

Short CV: (a short bio can be found here)

1990 PhD - Simulation of phase equilibria: from atoms to surfactants, Chemistry, University of Utrecht

1988 MSc - Applied Physics at the Delft University of Technology

1987 MSc - Chemical Engineering at the Delft University of Technology

Employments:

2014-... Director, Energy Center (EPFL, Lausanne Switzerland) 

2014-  Chair Molecular Simulation (EPFL, Lausanne Switzerland)

2009-   Chemist Faculty Scientist, Materials Sciences Division at Lawrence Berkeley National Laboratory

2008-...    Professor of Chemistry, University of California Berkeley

2007-...    Professor of Chemical Engineering, University of California Berkeley

2009-2014 Director, Energy Frontier Research Center (US Department of Energy) ”Center for Gas Separations Relevant to Clean Energy Technologies” 

2004-2007 Director of CECAM, Lyon France.

2002-2004 Director of the Chemistry Education program (University of Amsterdam)

1997-2007 (Senior) Professor of Computational Chemsitry, Faculty of Science, University of Amsterdam

1990-1996  (Senior) Research Physicist, Shell Research, Amsterdam, The Netherlands

1987-1990 Research Associate, Shell Research, Amsterdam , The Netherlands

List of Publications

For those of your who like statistics and citation scores of my publications, these are compiled here.


2012

1                J. M. Rodgers, J. Sorensen, F. J. M. de Meyer, B. Schiott, and B. Smit, Understanding the Phase Behavior of Coarse-Grained Model Lipid Bilayers through Computational Calorimetry J. Phys. Chem. B 116 (5), 1551 (2012) http://dx.doi.org/10.1021/jp207837v

2                J. M. Rodgers and B. Smit, On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension J. Chem. Theory Comput. 8 (2), 404 (2012) http://dx.doi.org/10.1021/ct2007204

3                R. Poloni, B. Smit, and J. B. Neaton, CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals J. Phys. Chem. A 116 (20), 4957 (2012) http://dx.doi.org/10.1021/jp302190v

4                R. Poloni, B. Smit, and J. B. Neaton, Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks J. Am. Chem. Soc. 134 (15), 6714 (2012) http://dx.doi.org/10.1021/ja2118943

5                R. L. Martin, B. Smit, and M. Haranczyk, Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials J. Chem Inf. Model. 52 (2), 308 (2012) http://dx.doi.org/10.1021/ci200386x

6                L.-C. Lin, A. H. Berger, R. L. Martin, J. Kim, J. A. Swisher, K. Jariwala, C. H. Rycroft, A. S. Bhown, M. W. Deem, M. Haranczyk, and B. Smit, In silico screening of carbon-capture materials Nat Mater 11 (7), 633 (2012) http://dx.doi.org/10.1038/nmat3336

7                J. Kim and B. Smit, Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials J. Chem. Theory Comput. 8 (7), 2336 (2012) http://dx.doi.org/10.1021/ct3003699

8                J. Kim, R. L. Martin, O. Rubel, M. Haranczyk, and B. Smit, High-Throughput Characterization of Porous Materials Using Graphics Processing Units J. Chem. Theory Comput. 8 (5), 1684 (2012) http://dx.doi.org/10.1021/ct200787v

9                M. K. F. Abouelnasr and B. Smit, Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases PCCP 14 (33), 11600 (2012) http://dx.doi.org/10.1039/C2CP41147D

10              N. E. R. Zimmermann, M. Haranczyk, M. Sharma, B. Liu, B. Smit, and F. J. Keil, Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures Mol. Simul. 37 (12), 986 (2011) http://dx.doi.org/10.1080/08927022.2011.562502

11              R. Socolow, M. Desmond, R. Aines, J. Blackstock, O. Bolland, T. Kaarsberg, N. Lewis, M. Mazzotti, A. Pfeffer, K. Sawyer, J. Siirola, B. Smit, and J. Wilcox, Direct Air Capture of CO2 with Chemicals: A Technology Assessment for the APS Panel on Public Affairs. (American Physical Society, 2011).

12              J. Long, Z. Herm, J. Swisher, B. Smit, and R. Krishna, The Use of Metal-Organic Frameworks as Adsorbents for Hydrogen Purification, US Patent No. 61/450,048 (2011).

13              J. Kim, J. M. Rodgers, M. Athenes, and B. Smit, Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not? J. Chem. Theory Comput. 7 (10), 3208 (2011) http://dx.doi.org/10.1021/ct200474j

14              Z. R. Herm, J. A. Swisher, B. Smit, R. Krishna, and J. R. Long, Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture J. Am. Chem. Soc. 133 (15), 5664 (2011) http://dx.doi.org/10.1021/ja111411q

15              E. D. Bloch, L. J. Murray, W. L. Queen, S. Chavan, S. N. Maximoff, J. P. Bigi, R. Krishna, V. K. Peterson, F. Grandjean, G. J. Long, B. Smit, S. Bordiga, C. M. Brown, and J. R. Long, Selective Binding of O(2) over N(2) in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites J. Am. Chem. Soc. 133 (37), 14814 (2011) http://dx.doi.org/10.1021/ja205976v

16              A. T. Bell, M. Sharma, B. Smit, B.-Z. Zhan, and A. Zunqing He, Method For Predicting Adsorbent Performance, US Patent No. US 61/450,780 (2011).

17              S. I. Zones, A. W. Burton Jr., T. L. M. Maesen, B. Smit, and E. Beerdsen, Hydrocarbon conversion using molecular sieve SSZ-75, US Patent No. 7,651,603 (2010).

18              N. E. R. Zimmermann, B. Smit, and F. J. Keil, On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals J. Phys. Chem. C 114 (1), 300 (2010) http://dx.doi.org/10.1021/jp904267a

19              N. E. R. Zimmermann, S. Jakobtorweihen, E. Beerdsen, B. Smit, and F. J. Keil, In-Depth Study of the Influence of Host-Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems (vol 111, pg 17370, 2007) J. Phys. Chem. C 114 (36), 15546 (2010) http://dx.doi.org/10.1021/jp107355d

20              M. Yiannourakou, L. Marsella, F. d. Meyer, and B. Smit, Towards an understanding of membrane- mediated protein–protein interactions Faraday Discuss. 144, 359 (2010) http://dx.doi.org/10.1039/b902190f

21              K. Theisen, B. Smit, and M. Haranczyk, Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials J. Chem Inf. Model. 50 (4), 461 (2010) http://dx.doi.org/10.1021/ci900451v

22              J. A. Swisher, N. Hansen, T. Maesen, F. J. Keil, B. Smit, and A. T. Bell, Theoretical Simulation of n-Alkane Cracking on Zeolites J. Phys. Chem. C 114 (22), 10229 (2010) http://dx.doi.org/10.1021/jp101262y

23              B. Smit, in From Zeolites to Porous Mof Materials - the 40th Anniversary of International Zeolite Conference, Proceedings of the 15th International Zeolite Conference, edited by R. Xu, Z. Gao, J. Chen, and W. Yan (2010), Vol. 170, pp. 121.

24              J. M. Rodgers, M. Webb, and B. Smit, Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule J. Chem. Phys. 132 (6) (2010) http://dx.doi.org/10.1063/1.3314289

25              Z. P. Liu, T. Chen, A. Bell, and B. Smit, Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride J. Phys. Chem. B 114 (13), 4572 (2010) http://dx.doi.org/10.1021/jp911337f

26              B. Liu and B. Smit, Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs J. Phys. Chem. C 114 (18), 8515 (2010) http://dx.doi.org/10.1021/jp101531m

27              J. H. Lan, D. P. Cao, W. C. Wang, and B. Smit, Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations Acs Nano 4 (7), 4225 (2010) http://dx.doi.org/10.1021/nn100962r

28              F. J. M. de Meyer, J. M. Rodgers, T. F. Willems, and B. Smit, Molecular Simulation of the Effect of Cholesterol on Lipid-Mediated Protein-Protein Interactions Biophys. J. 99 (11), 3629 (2010) http://dx.doi.org/10.1016/j.bpj.2010.09.030

29              F. J. M. de Meyer, A. Benjamini, J. M. Rodgers, Y. Misteli, and B. Smit, Molecular Simulation of the DMPC-Cholesterol Phase Diagram J. Phys. Chem. B 114 (32), 10451 (2010) http://dx.doi.org/10.1021/jp103903s

30              D. M. D'Alessandro, B. Smit, and J. R. Long, Abscheidung von Kohlendioxid: Perspektiven für neue Materialien 122 (35), 6194 (2010) http://dx.doi.org/10.1002/ange.201000431

31              D. M. D'Alessandro, B. Smit, and J. R. Long, Carbon Dioxide Capture: Prospects for New Materials Angew. Chem.-Int. Edit. 49 (35), 6058 (2010) http://dx.doi.org/10.1002/anie.201000431

32              T. Chen, M. Chidambaram, Z. P. Lin, B. Smit, and A. T. Bell, Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study J. Phys. Chem. B 114 (17), 5790 (2010) http://dx.doi.org/10.1021/jp911372j

33              Q. Y. Yang, Q. Xu, B. Liu, C. L. Zhong, and B. Smit, Molecular Simulation of CO2/H-2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions Chin. J. Chem. Eng. 17 (5), 781 (2009) http://dx.doi.org/10.1016/S1004-9541(08)60277-3

34              T. J. H. Vlugt, K. Malek, and B. Smit, in Computational Methods in Catalysis and Materials Science An Introduction for Scientists and Engineers, edited by R. A. V. Santen and P. Sautet (Wiley-VCH, Weinheim, 2009), pp. 123.

35              K. Malek, T. J. H. Vlugt, and B. Smit, in Computational Methods in Catalysis and Materials Science An Introduction for Scientists and Engineers, edited by R. A. V. Santen and P. Sautet (Wiley-VCH, Weinheim, 2009), pp. 295.

36              B. Liu and B. Smit, Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal-Organic Frameworks Langmuir 25 (10), 5918 (2009) http://dx.doi.org/10.1021/la900823d

37              F. de Meyer and B. Smit, Comment on ``Cluster Formation of Transmembrane Proteins Due to Hydrophobic Mismatching'' Phys. Rev. Lett. 102 (21), 219801 (2009) http://dx.doi.org/10.1103/PhysRevLett.102.219801

38              F. de Meyer and B. Smit, Effect of cholesterol on the structure of a phospholipid bilayer Proc Natl Acad Sci USA 106 (10), 3654 (2009) http://dx.doi.org/10.1073/pnas.0809959106

39              T. Chen, B. Smit, and A. T. Bell, Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities? J. Chem. Phys. 131 (24), 246101 (2009) http://dx.doi.org/10.1063/1.3274802

40              J. M. Castillo, D. Dubbeldam, T. J. H. Vlugt, B. Smit, and S. Calero, Evaluation of various water models for simulation of adsorption in hydrophobic zeolites Mol. Simul. 35 (12-13), 1067 (2009) http://dx.doi.org/10.1080/08927020902865923

41              D. P. Cao, J. H. Lan, W. C. Wang, and B. Smit, Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials Angew Chem Int Edit 48 (26), 4730 (2009) http://dx.doi.org/10.1002/Anie.200900960

42              B. Smit and T. L. M. Maesen, Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity Chem. Rev. 108 (10), 4125 (2008) http://dx.doi.org/10.1021/cr8002642

43              B. Smit and T. L. M. Maesen, in Handbook of heterogeneous catalysis, edited by G. Ertl, H. Knözinger, F. Schueth, and J. Weitkamp (Wiley-VCH, Weinheim; Chichester, 2008), Vol. 5, pp. 1676.

44              B. Smit and T. L. M. Maesen, Towards a molecular understanding of shape selectivity Nature 451 (7179), 671 (2008) http://dx.doi.org/10.1038/nature06552

45              T. L. M. Maesen, R. Krishna, J. M. van Baten, B. Smit, S. Calero, and J. M. C. Sanchez, Shape-selective n-alkane hydroconversion at exterior zeolite surfaces J. Catal. 256 (1), 95 (2008) http://dx.doi.org/10.1016/j.jcat.2008.03.004

46              B. Liu, Q. Y. Yang, C. Y. Xue, C. L. Zhong, and B. Smit, Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks Phys. Chem. Chem. Phys. 10 (22), 3244 (2008) http://dx.doi.org/10.1039/b801494a

47              B. Liu, Q. Yang, C. Xue, C. Zhong, B. Chen, and B. Smit, Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study J. Phys. Chem. C 112 (26), 9854 (2008) http://dx.doi.org/10.1021/jp802343n

48              B. Liu, B. Smit, F. Rey, S. Valencia, and S. Calero, A New United Atom Force Field for Adsorption of Alkenes in Zeolites J. Phys. Chem. C. 112 (7), 2492 (2008) http://dx.doi.org/10.1021/jp075809d

49              F. J. M. de Meyer, M. Venturoli, and B. Smit, Molecular simulations of lipid-mediated protein-protein interactions Biophys. J. 95 (4), 1851 (2008) http://dx.doi.org/10.1529/biophysj.107.124164

50              S. I. Zones, A. W. Burton, T. l. M. Maesen, B. Smit, and E. Beerdsen, Hydrocarbon conversion using molecular sieve SSZ-75, US Patent No. US Patent Application 2007/0284284 (2007).

51              N. E. R. Zimmermann, S. Jakobtorweihen, E. Beerdsen, B. Smit, and F. J. Keil, In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems J. Phys. Chem. C 111 (46), 17370 (2007) http://dx.doi.org/10.1021/jp0746446

52              M. Yiannourakou, L. Marsella, F. de Meyer, and B. Smit, presented at the Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Paris, 2007 (unpublished).

53              B. Smit, Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves Stud. Surf. Scien. Catal. 170, 121 (2007) http://dx.doi.org/10.1016/S0167-2991(07)80830-5

54              T. L. M. Maesen, E. Beerdsen, and B. Smit, Dewaxing process using zeolites MTT and GON, US Patent No. US Patent Application 2007/029229      (August 4, 2006 2007).

55              B. Liu, E. Garcia-Perez, D. Dubbeldam, B. Smit, and S. Calero, Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study J. Phys. Chem. C 111 (28), 10419 (2007) http://dx.doi.org/10.1021/jp0683521

56              S. Jakobtorweihen, C. P. Lowe, F. J. Keil, and B. Smit, Diffusion of chain molecules and mixtures in carbon nanotubes: The effect of host lattice flexibility and theory of diffusion in the Knudsen regime J. Chem. Phys. 127 (2) (2007) http://dx.doi.org/10.1063/1.2753477

57              E. Garcia-Perez, D. Dubbeldam, B. Liu, B. Smit, and S. Calero, A computational method to characterize framework aluminum in aluminosilicates Angew. Chem.-Int. Edit. 46 (1-2), 276 (2007) http://dx.doi.org/10.1002/chin.200709002

58              E. Beerdsen and B. Smit, Understanding diffusion in nanoporous materials Stud. Surf. Scien. Catal. 170, 1646 (2007) http://dx.doi.org/10.1016/S0167-2991(07)81042-1

59              M. Venturoli, M. M. Sperotto, M. Kranenburg, and B. Smit, Mesoscopic models of biological membranes Phys. Rep. 437, 1 (2006) http://dx.doi.org/10.1016/j.physrep.2006.07.006

60              T. J. Tambach, P. G. Bolhuis, E. J. M. Hensen, and B. Smit, Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States Langmuir 22, 1223 (2006) http://dx.doi.org/10.1021/la051367q

61              T. J. Tambach, E. S. Boek, and B. Smit, Molecular order and disorder of surfactants in clay nanocomposites Phys. Chem. Chem. Phys. 8 (23), 2700 (2006) http://dx.doi.org/10.1039/b601373b

62              B. Smit, M. Kranenburg, M. M. Sperotto, and M. Venturoli, Mesoscopic Simulations of Biological Membranes Lect. Notes Phys. 704, 259 (2006) http://dx.doi.org/10.1007/3-540-35284-8 11

63              T. L. M. Maesen, S. Calero, M. Schenk, and B. Smit, Understanding cage effects in the n-alkane conversion on zeolites J. Catal. 237, 278 (2006) http://dx.doi.org/10.1016/j.jcat.2005.11.007

64              B. Liu and B. Smit, Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites J. Phys. Chem. B 110, 20166 (2006) http://dx.doi.org/10.1021/jp064413j

65              B. Liu and B. Smit, Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field Phys. Chem. Chem. Phys. 8 (15), 1852 (2006) http://dx.doi.org/10.1039/b517774j

66              S. Jakobtorweihen, C. P. Lowe, F. J. Keil, and B. Smit, A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: Loading dependence of self-diffusion in carbon nanotubes J. Chem. Phys. 124 (15) (2006) http://dx.doi.org/10.1063/1.2185619

67              S. Jakobtorweihen, F. J. Keil, and B. Smit, Temperature and Size Effects on Diffusion in Carbon Nanotubes J. Phys. Chem. B 110, 16332 (2006) http://dx.doi.org/10.1021/jp063424+

68              D. Dubbeldam, E. Beerdsen, S. Calero, and B. Smit, Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials J. Phys. Chem. B. 110 (7), 3164 (2006) http://dx.doi.org/10.1021/jp0542470

69              S. Calero, M. D. Lobato, E. Garcýa-Perez, J. A. Mejias, S. Lago, T. J. H. Vlugt, T. L. M. Maesen, B. Smit, and D. Dubbeldam, A Coarse-Graining Approach for the Proton Complex in Protonated Aluminosilicates J. Phys. Chem. B 110, 5838 (2006) http://dx.doi.org/10.1021/jp060174o

70              E. Beerdsen and B. Smit, Diffusion in Confinement - Agreement Between Experiments Better than Expected J. Phys. Chem. B 110, 14529 (2006) http://dx.doi.org/10.1021/jp062867a

71              E. Beerdsen, D. Dubbeldam, and B. Smit, Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials J. Phys. Chem. B. 110, 22754 (2006) http://dx.doi.org/10.1021/jp0641278

72              E. Beerdsen, D. Dubbeldam, and B. Smit, Understanding Diffusion in Nanoporous Materials Phys. Rev. Lett. 96, 044501 (2006) http://dx.doi.org/10.1103/PhysRevLett.96.044501

73              M. Venturoli, B. Smit, and M. M. Sperotto, Simulation Studies of Protein-Induced Bilayer Deformations, and Lipid-Induced Protein Tilting, on a Mesoscopic Model for Lipid Bilayers with Embedded Proteins. Biophys. J. 88, 1778 (2005) http://dx.doi.org/10.1529/biophysj.104.050849

74              M. Schenk, B. Smit, T. L. M. Maesen, and T. J. H. Vlugt, Molecular simulations of the adsorption of cycloalkanes in MFI-type silica Phys. Chem. Chem. Phys. 7 (13), 2622 (2005) http://dx.doi.org/10.1039/b504006j

75              M. Kranenburg and B. Smit, Phase Behavior of Model Lipid Bilayers J. Phys. Chem. B 109, 6553 (2005) http://dx.doi.org/10.1021/jp0457646

76              J. W. Jiang, S. I. Sandler, M. Schenk, and B. Smit, Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation Phys. Rev. B 72 (4) (2005) http://dx.doi.org/10.1103/PhysRevB.72.045447

77              S. Jakobtorweihen, M. G. Verbeek, C. P. Lowe, F. J. Keil, and B. Smit, Understanding the loading dependence of self-diffusion in carbon nanotubes Phys. Rev. Lett 95 (4), 044501 (2005) http://dx.doi.org/10.1103/PhysRevLett.95.044501

78              Molecular simulation of adsorption on n-alkanes in Na-MFI zeolites. Determination of empirical expressions, edited by E. Garcýa-Perez, I. M. Torrens, S. Lago, R. Krishna, B. Smit, and S. Calero (Elsevier, Amsterdam, 2005), Vol. 158.

79              E. Garcýa-Perez, I. M. Torrens, S. Lago, D. Dubbeldam, T. J. H. Vlugt, T. L. M. Maesen, B. Smit, R. Krishna, and S. Calero, Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations App. Surf. Scie. 252 (7), 716 (2005) http://dx.doi.org/10.1016/j.apsusc.2005.02.103

80              D. Dubbeldam, S. Calero, E. Beerdsen, and B. Smit, Molecular path control in zeolite membranes Proc. Natl. Acad. Sci. USA 102 (35), 12317 (2005) http://dx.doi.org/10.1073/pnas.0503908102

81              D. Dubbeldam, E. Beerdsen, T. J. H. Vlugt, and B. Smit, Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory J. Chem. Phys. 122 (22), 224712 (2005) http://dx.doi.org/10.1063/1.1924548

82              E. Beerdsen, D. Dubbeldam, and B. Smit, Molecular understanding of diffusion in confinement Phys. Rev. Lett. 95, 164505 (2005) http://dx.doi.org/10.1103/PhysRevLett.95.164505

83              T. J. Tambach, E. J. M. Hensen, and B. Smit, Molecular simulations of swelling clay minerals J. Phys. Chem. B 108 (23), 7586 (2004) http://dx.doi.org/10.1021/jp049799h

84              T. J. Tambach, P. G. Bolhuis, and B. Smit, A molecular mechanism of hysteresis in clay swelling Angew. Chem.-Int. Edit. 43 (20), 2650 (2004) http://dx.doi.org/10.1002/anie.200353612

85              B. Smit, in Computer Modelling of Microporous Materials, edited by C. R. A. Catlow, R. A. van Santen, and B. Smit (Elsevier, Amsterdam, 2004), pp. 25.

86              L. Rekvig, B. Hafskjold, and B. Smit, Molecular simulations of surface forces and film rupture in oil/water/surfactant systems Langmuir 20 (26), 11583 (2004) http://dx.doi.org/10.1021/la048071p

87              L. Rekvig, B. Hafskjold, and B. Smit, Chain Length Dependencies of the Bending Modulus of Surfactant Monolayers Phys. Rev. Lett.. 92 (11), art. no:116101 (2004) http://dx.doi.org/10.1103/PhysRevLett.92.116101

88              L. Rekvig, B. Hafskjold, and B. Smit, Simulating the effect of surfactant structure on bending moduli of monolayers J. Chem. Phys. 120 (10), 4897 (2004) http://dx.doi.org/10.1063/1.1645509

89              J. M. B. Ndjaka, G. Zwanenburg, B. Smit, and M. Schenk, Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites Microporous Mesoporous Mat. 68 (1-3), 37 (2004) http://dx.doi.org/10.1016/j.micromeso.2003.12.017

90              T. L. M. Maesen, S. Calero, M. Schenk, and B. Smit, Alkane hydrocracking: shape selectivity or kinetics? J. Catal. 221 (1), 241 (2004) http://dx.doi.org/10.1016/j.jcat.2003.07.003

91              M. Kranenburg, M. Vlaar, and B. Smit, Simulating Induced Interdigitation in Membranes Biophys. J.. 87, 1596 (2004) http://dx.doi.org/10.1529/biophysj.104.045005

92              M. Kranenburg and B. Smit, Simulating the effect of alcohol on the structure of a membrane FEBS Lett. 568 (1-3), 15 (2004) http://dx.doi.org/10.1016/j.febslet.2004.04.090

93              M. Kranenburg, J.-P. Nicolas, and B. Smit, Comparison of mesoscopic phospholipid–water models Phys. Chem. Chem. Phys. 6 (16), 4142 (2004) http://dx.doi.org/10.1039/b406433j

94              M. Kranenburg, C. Laforge, and B. Smit, Mesoscopic simulations of phase transitions in lipid bilayers Phys. Chem. Chem. Phys. 6, 4531 (2004) http://dx.doi.org/10.1039/b410914g

95              J. W. Jiang, S. I. Sandler, and B. Smit, Capillary phase transitions of n-alkanes in a carbon nanotube Nano Lett. 4 (2), 241 (2004) http://dx.doi.org/10.1021/nl034961y

96              D. Dubbeldam, T. L. M. Maesen, and B. Smit, Reply to the Comment on “Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects” J. Phys. Chem. B 108, 16330 (2004) http://dx.doi.org/10.1021/jp040487o

97              D. Dubbeldam, S. Calero, T. J. H. Vlugt, R. Krishna, T. L. M. Maesen, and B. Smit, United Atom Force Field for Alkanes in Nanoporous Materials J. Phys. Chem. B 108 (33), 12301 (2004) http://dx.doi.org/10.1021/jp0376727

98              D. Dubbeldam, S. Calero, T. J. H. Vlugt, R. Krishna, T. L. M. Maesen, E. Beerdsen, and B. Smit, Force field parametrization through fitting on inflection points in isotherms Phys. Rev. Lett. 93, art no. 088302 (2004) http://dx.doi.org/10.1103/PhysRevLett.93.088302

99              Computer modeling of micorporous materials, edited by C. R. A. Catlow, R. A. van Santen, and B. Smit (Elsevier, Amsterdam, 2004).

100            S. Calero, M. Schenk, D. Dubbeldam, T. L. M. Maesen, and B. Smit, The selectivity of n-hexane hydroconversion on MOR-, MAZ- and FAU-type zeolites J. Catal. 228, 121 (2004) http://dx.doi.org/10.1016/j.jcat.2004.08.019

101            S. Calero, D. Dubbeldam, R. Krishna, B. Smit, T. J. H. Vlugt, J. F. Denayer, J. A. Martens, and T. L. M. Maesen, Understanding the Role of Sodium During Adsorption. A Force Field for Alkanes in Sodium Exchanged Faujasites J. Am. Chem. Soc. 126, 11377 (2004) http://dx.doi.org/10.1021/ja0476056

102            E. Beerdsen, B. Smit, and D. Dubbeldam, Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems Phys. Rev. Lett. 93, art. no 248301 (2004) http://dx.doi.org/10.1103/PhysRevLett.93.248301

103            B. Smit and R. Krishna, in Handbook of Zeolite Science and Technology, edited by S. M. Auerbach, K. A. Carrado, and P. K. Dutta (Marcel Dekker, New York, 2003).

104            B. Smit and R. Krishna, Molecular simulations in zeolitic process design Chem. Eng. Sci. 58 (3-6), 557 (2003) http://dx.doi.org/10.1016/S0009-2509(02)00580-8

105            M. Schenk, S. Calero, T. L. M. Maesen, T. J. H. Vlugt, L. L. van Benthem, M. G. Verbeek, B. Schnell, and B. Smit, Shape selectivity through entropy J. Catal. 214 (1), 88 (2003) http://dx.doi.org/10.1016/S0021-9517(03)00023-X

106            L. Rekvig, M. Kranenburg, J. Vreede, B. Hafskjold, and B. Smit, Investigation of surfactant efficiency using dissipative particle dynamics Langmuir 19 (20), 8195 (2003) http://dx.doi.org/10.1021/la0346346

107            L. Rekvig, M. Kranenburg, B. Hafskjold, and B. Smit, Effect of surfactant structure on interfacial properties Europhys. Lett. 63 (6), 902 (2003) http://dx.doi.org/10.1209/epl/i2003-00607-5

108            M. Kranenburg, M. Venturoli, and B. Smit, Molecular simulations of mesoscopic bilayer phases Phys. Rev. E 67 (6), art. no. (2003) http://dx.doi.org/10.1103/PhysRevE.67.060901

109            M. Kranenburg, M. Venturoli, and B. Smit, Phase behavior and induced interdigitation in bilayers studied with dissipative particle dynamics J. Phys. Chem. B 107 (41), 11491 (2003) http://dx.doi.org/10.1021/jp035007s

110            D. Dubbeldam and B. Smit, Computer simulation of incommensurate diffusion in zeolites: Understanding window effects J. Phys. Chem. B 107 (44), 12138 (2003) http://dx.doi.org/10.1021/jp035200m

111            D. Dubbeldam, S. Calero, T. L. M. Maesen, and B. Smit, Understanding the window effect in zeolite catalysis Angew. Chem.-Int. Edit. 42 (31), 3624 (2003) http://dx.doi.org/10.1002/anie.200351110

112            D. Dubbeldam, S. Calero, T. L. M. Maesen, and B. Smit, Incommensurate diffusion in confined systems Phys. Rev. Lett. 90 (24), art. no. 245901 (2003) http://dx.doi.org/10.1103/PhysRevLett.90.245901

113            J. F. M. Denayer, R. A. Ocakoglu, W. Huybrechts, B. Dejonckheere, P. Jacobs, S. Calero, R. Krishna, B. Smit, G. V. Baron, and J. A. Martens, High-pressure liquid phase hydroconversion of heptane/nonane mixtures on Pt/H-Y zeolite catalyst J. Catal. 220 (1), 66 (2003) http://dx.doi.org/10.1016/S0021-9517(03)00239-2

114            E. Beerdsen, D. Dubbeldam, B. Smit, T. J. H. Vlugt, and S. Calero, Simulating the effect of nonframework cations on the adsorption of alkanes in MFI-type zeolites J. Phys. Chem. B 107 (44), 12088 (2003) http://dx.doi.org/10.1021/jp035229q

115            C. M. Wijmans and B. Smit, Simulating tethered polymer layers in shear flow with the dissipative particle dynamics technique Macromolecules 35 (18), 7138 (2002) http://dx.doi.org/10.1021/ma020086b

116            M. Schenk, S. Calero, T. L. M. Maesen, L. L. v. Benthem, M. G. Verbeek, and B. Smit, Understanding Zeolite Catalysis: Inverse Shape Selectivity Revised Angew. Chem. Int. Ed. 41, 2500 (2002) http://dx.doi.org/10.1002/1521-3773(20020715)41:14%3C2499::AID-ANIE2499%3E3.0.CO;2-T

117            J. P. Nicolas and B. Smit, Molecular dynamics simulations of the surface tension of n-hexane, n-decane and n-hexadecane Mol. Phys. 100 (15), 2471 (2002) http://dx.doi.org/10.1080/00268970210130182

118            R. Krishna, B. Smit, and S. Calero, Entropy effects during sorption of alkanes in zeolites Chem. Soc. Rev. 31 (3), 185 (2002) http://dx.doi.org/10.1039/b101267n

119            R. Krishna, S. Calero, and B. Smit, Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite Chem. Eng. J.. 88, 81 (2002) http://dx.doi.org/10.1016/S1385-8947(01)00253-4

120            E. J. M. Hensen and B. Smit, Why clays swell J. Phys. Chem. B 106 (49), 12664 (2002) http://dx.doi.org/10.1021/jp0264883

121            D. Frenkel and B. Smit, Understanding Molecular Simulations: from Algorithms to Applications, 2nd ed. (Academic Press, San Diego, 2002).

122            E. Beerdsen, B. Smit, and S. Calero, The influence of non-framework sodium cations on the adsorption of alkanes in MFI- and MOR-type zeolites J. Phys. Chem. B 106 (41), 10659 (2002) http://dx.doi.org/10.1021/jp026257w

123            C. M. Wijmans, B. Smit, and R. D. Groot, Phase behavior of monomeric mixtures and polymer solutions with soft   interaction potentials J. Chem. Phys. 114, 7644 (2001) http://dx.doi.org/10.1063/1.1362298

124            T. J. H. Vlugt and B. Smit, On the efficient sampling of pathways in the transition path ensemble. Phys. Chem. Comm. 2, 3 (2001) http://dx.doi.org/10.1039/b009865p

125            B. Smit and R. Krishna, Monte Carlo simulations in zeolites Curr. Opin. Solid State Mat. Sci. 5 (5), 455 (2001) http://dx.doi.org/10.1016/S1359-0286(01)00027-4

126            D. Schuring, A. O. Koriabkina, A. M. d. Jong, B. Smit, and R. A. v. Santen, Adsorption and Diffusion of n-Hexane/2-Methylpentane Mixtures in Zeolite   Silicalite: Experiments and Modeling J.\ Phys.\ Chem.\ B 105, 7690 (2001) http://dx.doi.org/10.1021/jp010158l

127            M. Schenk, S. L. Vidal, T. J. H. Vlugt, B. Smit, and R. Krishna, Seperation of alkane isomers by exploiting entropy effects during adsorption   on silicalite-1: {A CBMC} simulation study Langmuir 17, 1558 (2001) http://dx.doi.org/10.1021/la001189v

128            M. Schenk, B. Smit, T. J. H. Vlugt, and T. L. M. Maesen, Shape selectivity in alkane hydroconversion Angew.  Chem. Int. Ed. Engl. 40, 736 (2001) http://dx.doi.org/10.1002/1521-3773(20010216)40:4%3C736::AID-ANIE7360%3E3.0.CO;2-T

129            R. A. v. Santen, B. Smit, and B. v. d. Graaf, in Introduction to Zeolite Science and Practice, edited by H. a. F. van Bekkum, E.M. and Jacobs, P.A. and Jansen, J.C. (Elsevier, Amsterdam, 2001), pp. 419.

130            T. L. M. Maesen, M. Schenk, T. J. H. Vlugt, and B. Smit, Differences between MFI- and MEL-Type Zeolites in Paraffin Hydrocracking J. Catal. 203 (2), 281 (2001) http://dx.doi.org/10.1006/jcat.2001.3332

131            R. Krishna and B. Smit, Exploiting entropy to separate alkane isomers Chem.  Inv. 31, 27 (2001) http://dx.doi.org/xxxx

132            E. J. M. Hensen, T. J. Tambach, A. Bliek, and B. Smit, Adsorption isotherms of water in {Li--, Na--, and K--montmorillonite} by   molecular simulation J.\ Chem.\ Phys. 115, 3322 (2001) http://dx.doi.org/10.1063/1.1386436

133            S. Calero, B. Smit, and R. Krishna, Configurational Entropy Effects during Sorption of Hexane Isomers in   Silicalite J. Catal. 202, 395 (2001) http://dx.doi.org/10.1006/jcat.2001.3293

134            S. Calero, B. Smit, and R. Krishna, Separation of linear, mono-methyl and di-methyl alkanes in the 5-7 carbon   atom range by exploiting configurational entropy effects during sorption on   silicalite-1 Phys.\ Chem.\ Chem.\ Phys. 3, 4390 (2001) http://dx.doi.org/10.1039/b103118j

135            T. J. H. Vlugt and B. Smit, in Molecular Dynamics on Parallel Computers, edited by R. Esser, P. Grassberger, J. Grotendorst, and M. Lewerenz (World Scientific, Singapore, 2000), pp. 108.

136            T. J. H. Vlugt, C. Dellago, and B. Smit, Diffusion of isubutane in silicalite studied by transition path sampling. J. Chem. Phys. 113, 8791 (2000) http://dx.doi.org/10.1063/1.1318771

137            B. Smit, Book review: chemical modeling: From atoms to liquids Chem.\ Eng.\ J. 76, 254 (2000) http://dx.doi.org/10.1016/S1385-8947(99)00129-1

138            T. J. H. Vlugt, B. Smit, and R. Krishna, in Proceedings of the 12th international zeolite conference (Materials Research Society, 1999), pp. 325.

139            T. J. H. Vlugt, R. Krishna, and B. Smit, Molecular Simulations of Adsorption Isotherms for Linear and Branched   Alkanes and their Mixtures in Silicalite J. Phys. Chem. B 103, 1102 (1999) http://dx.doi.org/10.1021/jp982736c

140            M. Venturoli and B. Smit, Simulating the self-assembly of model membranes PhysChemCom 10 (1999) http://dx.doi.org/10.1039/A906472I

141            B. Smit, Chemie in cyberspace. (Amsterdam Universtiy Press, Amsterdam, 1999).

142            T. L. M. Maesen, M. Schenk, T.J.H.Vlugt, J. P. d. Jonge, and B. Smit, The shape selectivity of paraffin hydroconversion on TON-, MTT- and AEL-type   Sieves J. Catal. 188, 403 (1999) http://dx.doi.org/10.1006/jcat.1999.2673

143            R. Krishna, T. J. H. Vlugt, and B. Smit, Influence of isotherm inflection on diffusion in silicalite Chem. Eng. Sci. 54, 1751 (1999) http://dx.doi.org/10.1016/S0009-2509(98)00538-7

144            S. Consta, T. J. H. Vlugt, J. W. Hoeth, B. Smit, and D. Frenkel, Recoil growth algorithm for chain molecules with continuous interactions Mol. Phys. 97 (12), 1243 (1999) http://dx.doi.org/10.1080/00268979909482926

145            S. M. Willemsen, T. J. H. Vlugt, H. C. J. Hoefsloot, and B. Smit, Combining dissipative particle dynamics and {Monte Carlo} techniques J.\ Comp.\ Phys. 147, 507 (1998) http://dx.doi.org/10.1006/jcph.1998.6099

146            W. J. M. v. Well, X. Cottin, B. Smit, J. H. C. v. Hooff, and R. A. v. Santen, Chain length effects of linear alkanes in zeolite {ferrierite} Part {II:}   Molecular simulations J.\ Phys.\ Chem.\ B 102, 3952 (1998) http://dx.doi.org/10.1021/jp9803992

147            W. J. M. v. Well, X. Cottin, J. W. d. Haan, B. Smit, G. Nivarthy, J. A. Lercher, J. H. C. v. Hooff, and R. A. v. Santen, Chain lenght effects of linear alkanes in zeolite {ferrierite} Part {I:}   Sorption and {$^{13}$C} {NMR} experiments J.\ Phys.\ Chem.\ B 102, 3945 (1998) http://dx.doi.org/10.1021/jp980398+

148            W. J. M. v. Well, X. Cottin, J. W. d. Haan, R. A. v. Santen, and B. Smit, {E}influss der {K}ettenl"{a}nge auf deren {A}dsorptionverhalten in   {Ferrierit} Angew.\ Chem. 110, 1142 (1998) http://dx.doi.org/10.1002/(SICI)1521-3757(19980420)110:8%3C1142::AID-ANGE1142%3E3.0.CO;2-Q

149            W. J. M. v. Well, X. Cottin, J. W. d. Haan, R. A. v. Santen, and B. Smit, Chain lenght effects of n-alkanes in {Ferrierite} Angew.\ Chem. (Int.\ Ed.) 37, 1081 (1998) http://dx.doi.org/10.1002/(SICI)1521-3773(19980504)37:8%3C1081::AID-ANIE1081%3E3.0.CO;2-O

150            T. J. H. Vlugt, W. Zhu, F. Kapteijn, J. A. Moulijn, B. Smit, and R. Krishna, Adsorption of linear and branched alkanes in the zeolite silicalite-1 J.\ Am.\ Chem.\ Soc. 120, 5599 (1998) http://dx.doi.org/10.1021/ja974336t

151            T. J. H. Vlugt, M. G. Martin, B. Smit, J. I. Siepmann, and R. Krishna, Improving the efficiency of the CBMC algorithm Mol. Phys. 94, 727 (1998) http://dx.doi.org/10.1080/002689798167881

152            B. Smit, S. Karaborni, and J. I. Siepmann, Erratum:``Computer simulations of vapour-liquid phase equilibria of   n-alkanes'' {[J.\ Chem.\ Phys.\ 102, 2126 (1995)]} J.\ Chem.\ Phys. 109, 352 (1998) http://dx.doi.org/10.1063/1.476536

153            B. Smit, Wassen in de computer Natuur en Techniek 66, 20 (1998) http://dx.doi.org/xxx

154            B. Smit, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998), pp. 251.

155            B. Smit, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, U.K., 1998), pp. 1742.

156            T. Maris, T. J. H. Vlugt, and B. Smit, Simulation of alkane adsorption in the aluminophosphate molecular sieve   \(\rm AlPO_{4}\!\!-\!\!5\) J.\ Phys.\ Chem.\ B 102, 7183 (1998) http://dx.doi.org/10.1021/jp981256i

157            R. Krishna, B. Smit, and T. J. H. Vlugt, Sorption-induced diffusion-selective separation of hydrocarbon isomers using   silicalite J. Phys. Chem. A 102, 7727 (1998) http://dx.doi.org/10.1021/jp982438f

158            Z. Du, T. J. H. Vlugt, B. Smit, and G. Manos, Molecular Simulation of Adsorption of Short Linear Alkanes and their   Mixtures in Silicalite Aiche J. 44, 1756 (1998) http://dx.doi.org/10.1002/aic.690440807

159            W. J. M. v. Well, J. P. Wolthuizen, B. Smit, J. H. C. v. Hooff, and R. A. v. Santen, in Progress in Zeolite and Microporous Materials, edited by H. a. I. Chon, S.-K. and Uh, Y.S. (Elsevier, Amsterdam, 1997), Vol. 105, pp. 2347.

160            B. Smit, L. D. J. C. Loyens, and G. L. M. M. Verbist, Simulating the Adsorption and Diffusion of Hydrocarbons in Zeolites Faraday Discuss. 106, 93 (1997) http://dx.doi.org/10.1039/a701559c

161            D. Frenkel and B. Smit, Understanding Molecular Simulations: Simulating Phase Coexistence Comp.\ in Phys. 11, 246 (1997) http://dx.doi.org/xxx

162            S. P. Bates, W. J. M. v. Well, R. A. v. Santen, and B. Smit, Configurational-bias {Monte Carlo} calculations on n-alkane sorption in   zeolites {RHO} and {FER} Mol.\ Sim. 19, 301 (1997) http://dx.doi.org/10.1080/08927029708024159

163            B. Smit, K. Esselink, and D. Frenkel, Solid-solid and liquid-solid phase equilibria for the restricted primitive   model Mol. Phys. 87, 159 (1996) http://dx.doi.org/10.1080/00268979600100081

164            B. Smit, Computational physics in industry Europhys. News 27, 189 (1996) http://dx.doi.org/xxx

165            B. Smit, Computational physics in industry Physica Scripta T66, 80 (1996) http://dx.doi.org/10.1088/0031-8949/1996/T66/010

166            B. Smit, Molecular simulations of adsorption: from argon to long-chain paraffins Rev.\ Int.\ Fran.\ Petr. 51, 73 (1996) http://dx.doi.org/10.2516/ogst:1996006

167            B. Smit, Molecular simulations of fluid phase equilibria Fluid Phase Equilibria 116, 249 (1996) http://dx.doi.org/10.1016/0378-3812(95)02893-5

168            S. Karaborni, B. Smit, W. Heidug, J. Urai, and E. v. Oort, The swelling of clays: molecular simulations of the hydration of montmorillonite Science 271, 1102 (1996) http://dx.doi.org/10.1126/science.271.5252.1102

169            S. Karaborni and B. Smit, Computer simulations of surfactant structures Curr. Opin. Coll. Interf. Sci. 1, 411 (1996) http://dx.doi.org/10.1016/S1359-0294(96)80141-5

170            S. Karaborni, K. Esselink, and B. Smit, Le ballet mol\'{e}culaire de l'huile et du savon La Recherche 284, 74 (1996) http://dx.doi.org/xxxx

171            R. H. C. Janssen, E. Nies, and B. Smit, Associating lattice fluids near hard and interacting walls Langmuir 12, 6537 (1996) http://dx.doi.org/10.1021/la9605910

172            D. Frenkel and B. Smit, Understanding Molecular Simulations: from Algorithms to Applications. (Academic Press, San Diego, 1996).

173            S. P. Bates, W. J. M. v. Well, R. A. v. Santen, and B. Smit, Location and conformation of n-alkanes in zeolites: {An} analysis of   configurational-bias {Monte Carlo} calculations J.\ Phys.\ Chem. 100, 17573 (1996) http://dx.doi.org/10.1021/jp961386w

174            S. P. Bates, W. J. M. v. Well, R. A. v. Santen, and B. Smit, Energetics of n-alkanes in zeolites: A configurational-bias Monte Carlo   investigation into pore size dependence J. Am. Chem. Soc. 118, 6753 (1996) http://dx.doi.org/10.1021/ja953856q

175            W. J. M. v. Well, J. P. Wolthuizen, B. Smit, J. H. C. v. Hooff, and R. A. v. Santen, {Kommensurate Einfrieren von n-Alkanen im Silicalit} Angew.\ Chem. 107, 2765 (1995) http://dx.doi.org/10.1002/ange.19951072234

176            W. J. M. v. Well, J. P. Wolthuizen, B. Smit, J. H. C. v. Hooff, and R. A. v. Santen, Commensurate freezing of n-alkanes in silicalite Angew.\ Chem.\ (Int.\ Ed.) 34, 2543 (1995) http://dx.doi.org/10.1002/anie.199525431

177            B. Smit and T. L. M. Maesen, Commensurate ``freezing'' of alkanes in the channels of a zeolite Nature 374, 42 (1995) http://dx.doi.org/10.1038/374039a0

178            B. Smit, S. Karaborni, and J. I. Siepmann, Computer simulations of vapour-liquid phase equilibria of n-alkanes J.\ Chem.\ Phys. 102, 2126 (1995) http://dx.doi.org/10.1063/1.469563

179            B. Smit, Molecular simulations of thermodynamic properties: from argon to long-chain   paraffins Ind.\ Eng.\ Chem.\ Res. 34, 4166 (1995) http://dx.doi.org/10.1021/ie00039a003

180            B. Smit, Simulating the adsorption isotherms of methane, ethane, and propane in the   zeolite silicalite J.\ Phys.\ Chem. 99, 5597 (1995) http://dx.doi.org/10.1021/j100015a050

181            B. Smit, Grand-canonical {Monte Carlo} simulations of chain molecules: {Adsorption}   isotherms of alkanes in zeolites Mol. Phys. 85, 153 (1995) http://dx.doi.org/10.1080/0026897950010101

182            L. F. Rull, G. Jackson, and B. Smit, The condition of microscopic reversibility in the {Gibbs-ensemble} {Monte   Carlo} simulations of phase equilibria Mol. Phys. 85, 435 (1995) http://dx.doi.org/10.1080/00268979500101231

183            L. D. J. C. Loyens, B. Smit, and K. Esselink, Parallel {Gibbs}-ensemble simulations Mol. Phys. 86, 171 (1995) http://dx.doi.org/10.1080/00268979500101921

184            M. E. v. Leeuwen and B. Smit, Molecular simulations of the vapour-liquid coexistence curve of methanol J.\ Phys.\ Chem. 99, 1831 (1995) http://dx.doi.org/10.1021/j100007a006

185            K. Esselink, L. D. J. C. Loyens, and B. Smit, Parallel {Monte Carlo} simulations Phys.\ Rev.\ E 51, 1560 (1995) http://dx.doi.org/10.1103/PhysRevE.51.1560

186            K. Esselink, P. A. J. Hilbers, S. Karaborni, J. I. Siepmann, and B. Smit, Simulating complex fluids Mol.\ Sim. 14, 259 (1995) http://dx.doi.org/10.1080/08927029508022022

187            B. Smit and J. I. Siepmann, Computer simulations of the energetics and siting of n-alkanes in zeolites J.\ Phys.\ Chem. 98, 8442 (1994) http://dx.doi.org/10.1021/j100085a027

188            B. Smit and J. I. Siepmann, Simulating the adsorption of alkanes in zeolites Science 264, 1118 (1994) http://dx.doi.org/10.1126/science.264.5162.1118

189            B. Smit, S. Karaborni, and J. I. Siepmann, Free energies and phase equilibria of chain molecules Macromol.\ Symp. 81, 343 (1994) http://dx.doi.org/xxx

190            N. M. v. Os, B. Smit, and S. Karaborni, Models of micelle formation Recl.\ Trav.\ Chim.\ Pays-Bas 113, 181 (1994) http://dx.doi.org/10.1002/recl.19941130404

191            S. Karaborni, K. Esselink, P. A. J. Hilbers, B. Smit, J. Karthauser, N. M. v. Os, and R. Zana, Simulating the self-assembly of gemini surfactants Science 266, 254 (1994) http://dx.doi.org/10.1126/science.266.5183.254

192            S. Karaborni, K. Esselink, P. A. J. Hilbers, and B. Smit, Simulating surfactant self-assembly J.\ Phys.: Condens.\ Matter 6, A351 (1994) http://dx.doi.org/10.1088/0953-8984/6/23A/058

193            K. Esselink, P. A. J. Hilbers, N. M. v. Os, B. Smit, and S. Karaborni, Molecular dynamics simulations of model oil/water/surfactant systems Coll.\ and Surfaces A 91, 155 (1994) http://dx.doi.org/10.1016/0927-7757(94)02877-X

194            B. Smit, P. A. J. Hilbers, and K. Esselink, Computer simulations of simple oil/water/surfactant systems Tenside Surf.\ Det. 30, 287 (1993) http://dx.doi.org/xxxx

195            B. Smit, P. A. J. Hilbers, and K. Esselink, Computer simulations of surfactant self assembly Int.\ J.\ of Mod.\ Phys C 4, 393 (1993) http://dx.doi.org/10.1142/S0129183193000422

196            B. Smit, K. Esselink, P. A. J. Hilbers, N. M. v. Os, and I. Szleifer, Computer simulations of surfactant self-assembly Langmuir 9, 9 (1993) http://dx.doi.org/10.1021/la00025a003

197            B. Smit, in Computer simulation in Chemical Physics, edited by M. P. a. T. Allen, D.J. (Kluwer, Dordrecht, 1993), pp. 461.

198            B. Smit, in Computer simulation in Chemical Physics, edited by M. P. Allen and D. J. Tildesley (Kluwer, Dordrecht, 1993), pp. 173.

199            J. I. Siepmann, S. Karaborni, and B. Smit, Vapor-liquid equilibria of model alkanes J. Am. Chem. Soc. 115, 6454 (1993) http://dx.doi.org/10.1021/ja00067a088

200            J. I. Siepmann, S. Karaborni, and B. Smit, Simulating the critical properties of complex fluids Nature 365, 330 (1993) http://dx.doi.org/10.1038/365330a0

201            N. M. v. Os, L. A. M. Rupert, B. Smit, P. A. J. Hilbers, K. Esselink, M. R. B\"{o}hmer, and L. K. Koopal, Surfactant adsorption at liquid/liquid interfaces: comparison of   experimental results with SCF calculations and molecular dynamics simulations Collloids and Surfaces A 81, 217 (1993) http://dx.doi.org/10.1016/0927-7757(93)80249-E

202            M. E. v. Leeuwen, B. Smit, and E. M. Hendriks, Vapour-liquid equilibria of Stockmayer fluids: computer simulations and   perturbation theory Mol. Phys. 78, 271 (1993) http://dx.doi.org/10.1080/00268979300100231

203            M. E. v. Leeuwen and B. Smit, What makes a polar fluid a liquid? Phys.\ Rev.\ Lett. 71, 3991 (1993) http://dx.doi.org/10.1103/PhysRevLett.71.3991

204            K. Esselink, B. Smit, and P. A. J. Hilbers, Efficient parallel implementation of molecular dynamics on a toroidal   network: Part I Parallelizing Strategy J.\ Comp.\ Phys. 106, 101 (1993) http://dx.doi.org/10.1006/jcph.1993.1094

205            D. Wu, D. Chandler, and B. Smit, Electrostatic analogy for surfactant assemblies J.\ Phys.\ Chem. 96, 4077 (1992) http://dx.doi.org/10.1021/j100189a030

206            B. Smit, G. C. A. M. Mooij, and D. Frenkel, Comment on ``Determination of the chemical potential of polymeric systems   from {Monte Carlo} simulations'' Phys.\ Rev.\ Lett. 68, 3657 (1992) http://dx.doi.org/10.1103/PhysRevLett.68.3657

207            B. Smit, P. A. J. Hilbers, and K. Esselink, in Structure and Dynamics of Strongly Interacting Colloids and Supramolecular   Aggregates in Solution, edited by S.-H. a. H. Chen, J.S. and Tartaglia, P. (Kluwer Academic, Dordrecht, 1992).

208            B. Smit, T. Hauschild, and J. M. Prausnitz, Effect of a density-dependent potential on the phase behavior of fluids Mol. Phys. 77, 1021 (1992) http://dx.doi.org/10.1080/00268979200102971

209            B. Smit, Surfactants can be modelled: dynamical processes in micelles reproduced Europhys.\ News 23, 177 (1992) http://dx.doi.org/xxxx

210            B. Smit, Phase diagrams of {Lennard-Jones} fluids J.\ Chem.\ Phys. 96, 8639 (1992) http://dx.doi.org/10.1063/1.462271

211            A. G. Schlijper and B. Smit, A simple theory of weakly inhomogeneous fluids Fluid Phase Equilibria 76, 11 (1992) http://dx.doi.org/10.1016/0378-3812(92)85074-I

212            G. C. A. M. Mooij, S. W. d. Leeuw, B. Smit, and C. P. Williams, Molecular dynamics studies of polar/nonpolar fluid mixtures. {II. Mixtures}   of {Stockmayer} and polarizable {Lennard-Jones} fluids J.\ Chem.\ Phys. 97, 5113 (1992) http://dx.doi.org/10.1063/1.463833

213            G. C. A. M. Mooij, D. Frenkel, and B. Smit, Direct simulation of phase equilibria of chain molecules J.\ Phys.:\ Condens.\ Matter 4, L255 (1992) http://dx.doi.org/10.1088/0953-8984/4/16/001

214            D. Frenkel and B. Smit, Unexpected length dependence of the solubility of chain molecules Mol. Phys. 75, 983 (1992) http://dx.doi.org/10.1080/00268979200100761

215            D. Frenkel, G. C. A. M. Mooij, and B. Smit, Novel scheme to study structural and thermal properties of continuously deformable molecules J. Phys.: Condens. Matter 4, 3053 (1992) http://dx.doi.org/10.1088/0953-8984/4/12/006

216            B. Smit, P. A. J. Hilbers, K. Esselink, L. A. M. Rupert, N. M. v. Os, and A. G. Schlijper, Structure of a water/oil interface in the presence of micelles: {A} computer   simulation study J.\ Phys.\ Chem. 95, 6361 (1991) http://dx.doi.org/10.1021/j100169a052

217            B. Smit and D. Frenkel, Vapour-liquid equilibria of the hard-core {Yukawa} fluid Mol. Phys. 74, 35 (1991) http://dx.doi.org/10.1080/00268979100102031

218            B. Smit and D. Frenkel, Vapour-liquid equilibria of the two dimensional {Lennard-Jones} fluid(s) J.\ Chem.\ Phys. 94, 5663 (1991) http://dx.doi.org/10.1063/1.460477

219            R. A. v. Santen, D. P. d. Bruyn, C. J. J. d. Ouden, and B. Smit, in Introduction to Zeolite Science and Practice, edited by H. a. F. van Bekkum, E.M. and Jansen, J.C. (Elsevier, Amsterdam, 1991).

220            A. K. Nowak, C. J. J. d. Ouden, S. D. Pickett, B. Smit, A. K. Cheetham, M. F. M. Post, and J. M. Thomas, The mobility of adsorbed species in zeolites: {Methane}, ethane and propane   diffusivities J.\ Phys.\ Chem. 95, 848 (1991) http://dx.doi.org/10.1021/j100155a067

221            B. Smit and C. P. Williams, Vapour-liquid equilibria for quadrupolar {Lennard-Jones} fluids J. Phys.: Condens.\ Matter 2, 4281 (1990) http://dx.doi.org/10.1088/0953-8984/2/18/025

222            B. Smit, A. G. Schlijper, L. A. M. Rupert, and N. M. v. Os, Effects of chain length of surfactants on the interfacial tension: Molecular   dynamics simulations and experiments J. Phys. Chem. 94, 6933 (1990) http://dx.doi.org/10.1021/j100381a003

223            B. Smit, P. A. J. Hilbers, K. Esselink, L. A. M. Rupert, N. M. v. Os, and A. G. Schlijper, The structure of the water/oil interface in the presence of micelles Nature 348, 624 (1990) http://dx.doi.org/10.1038/348624a0

224            B. Smit, Utrecht University, 1990.

225            A. G. Schlijper, A. R. D. v. Bergen, and B. Smit, A new local states method for the calculation of free energies in {Monte   Carlo} simulations of lattice models Phys. Rev. A 41, 1175 (1990) http://dx.doi.org/10.1103/PhysRevA.41.1175

226            S. D. Pickett, A. K. Nowak, J. M. Thomas, B. K. Peterson, J. F. Swift, A. K. Cheetham, C. J. J. d. Ouden, B. Smit, and M. Post, The mobility of adsorbed species in zeolites: {A} molecular dynamics   simulation of xenon in silicalite J. Phys. Chem. 94, 1233 (1990) http://dx.doi.org/10.1021/j100367a010

227            G. Mooij, S. W. D. Leeuw, C. P. Williams, and B. Smit, Free energy computations of mixtures of Stockmayer and polerizable   {Lennard-Jones} fluids Mol. Phys. 90, 909 (1990) http://dx.doi.org/10.1080/00268979000102211

228            S. W. d. Leeuw, B. Smit, and C. P. Williams, Molecular dynamics studies of polar/nonpolar fluid mixtures: {I.} Mixtures   of {Lennard-Jones} and {Stockmayer} fluids J. Chem. Phys. 93, 2704 (1990) http://dx.doi.org/10.1063/1.458909

229            A. d. Kuiper, B. Smit, J. A. Schouten, and J. P. J. Michels, Fluid-fluid phase separation in a Repulsive $\alpha$-$\exp$-6 mixture: {A}   comparison with the full $\alpha$-$\exp$-6 mixture by means of computer   simulations Europhys. Lett. 13, 679 (1990) http://dx.doi.org/10.1209/0295-5075/13/8/002

230            B. Smit, C. P. Williams, E. M. Hendriks, and S. W. d. Leeuw, Vapour-liquid equilibria for {Stockmayer} fluids Mol. Phys. 68, 765 (1989) http://dx.doi.org/10.1080/00268978900102531

231            B. Smit, P. d. Smedt, and D. Frenkel, Computer simulations in the {Gibbs} ensemble Mol. Phys. 68, 931 (1989) http://dx.doi.org/10.1080/00268978900102641

232            B. Smit and C. J. J. d. Ouden, Monte-Carlo-simulaties van de adsorptie van methaan in zeolieten Ned. Tijdschrift voor Natuurkunde A55, 82 (1989) http://dx.doi.org/xxxxx

233            B. Smit and D. Frenkel, Calculation of the chemical potential in the {Gibbs} ensemble Mol. Phys. 68, 951 (1989) http://dx.doi.org/10.1080/00268978900102651

234            B. Smit and D. Frenkel, Explicit expression for finite size corrections to the chemical potential J.\ Phys.: Condens.\ Matt. 1, 8659 (1989) http://dx.doi.org/10.1088/0953-8984/1/44/035

235            B. Smit, K. R. Cox, and J. P. J. Michels, The influence of the quality of the solvent on the properties of a polymer.   (A thermodynamic model and molecular dynamics calculations) Mol. Phys. 66, 97 (1989) http://dx.doi.org/10.1080/00268978900100051

236            A. G. Schlijper and B. Smit, Two-sided bound on the free energy from local states in {Monte Carlo}   simulations J. of Stat. Phys. 56, 247 (1989) http://dx.doi.org/10.1007/BF01044436

237            C. J. J. d. Ouden, B. Smit, A. F. H. Wielers, R. A. Jackson, and A. K. Nowak, Computer simulations in zeolite catalysis research Molec. Sim. 4, 121 (1989) http://dx.doi.org/10.1080/08927028908021969

238            S. W. d. Leeuw, C. P. Williams, and B. Smit, Local compositions and thermodynamics of polar/non-polar mixtures Fluid Phase Equilibria 48, 99 (1989) http://dx.doi.org/10.1016/0378-3812(89)80196-7

239            B. Smit, A. v. d. Put, C. J. Peters, J. d. S. Arons, and J. P. J. Michels, Influence of the density of the solvent on the static and dynamic properties   of star polymers Chem. Phys. Lett. 144, 555 (1988) http://dx.doi.org/10.1016/0009-2614(88)87314-7

240            B. Smit, A. v. d. Put, C. J. Peters, J. d. S. Arons, and J. P. J. Michels, Influence of the density of the solvent on the static and dynamic properties   of star polymers J.\ Chem.\ Phys. 88, 3372 (1988) http://dx.doi.org/10.1063/1.453932

241            B. Smit and C. J. J. d. Ouden, {Monte Carlo} simulations on the relation between the structure and   properties of zeolites: The adsorption of small hydrocarbons J.\ Phys.\ Chem. 92, 7169 (1988) http://dx.doi.org/10.1021/j100337a004

242            B. Smit and K. R. Cox, A new approach for calculating the accessible volume in equations of state   for mixtures {II. (Application} to {Lennard-Jones} mixtures) Fluid Phase Equilibria 43, 181 (1988) http://dx.doi.org/10.1016/0378-3812(88)87005-5

243            B. Smit and K. R. Cox, A new approach for calculating the accessible volume in equations of state   for mixtures {I. (Theory} and implementation in the van der {Waals} equation   of state) Fluid Phase Equilibria 43, 171 (1988) http://dx.doi.org/10.1016/0378-3812(88)87004-3

244            B. Smit, Molecular dynamics simulations of amphiphilic molecules at a liquid-liquid   interface Phys. Rev. A 37, 3431 (1988) http://dx.doi.org/10.1103/PhysRevA.37.3431

245            S. W. d. Leeuw, C. P. Williams, and B. Smit, Evidence of phase separation in mixture of {Lennard-Jones} and {Stockmayer}   fluids Mol. Phys. 65, 1269 (1988) http://dx.doi.org/10.1080/00268978800101771


 

 


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