MolSim

[1]	Herm ZR, Swisher JA, Smit B, Krishna R, Long JR. Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture. J Am Chem Soc. 2011; . [ DOI ]
[2]	Zones SI, Burton Jr AW, Maesen TLM, Smit B, Beerdsen E. US Patent 11/756,767. 2010.
[3]	Zimmermann NER, Smit B, Keil FJ. On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals. J Phys Chem C. 2010; 114(1):300-310. [ DOI ]
[4]	Zimmermann NER, Jakobtorweihen S, Beerdsen E, Smit B, Keil FJ. 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. 2010; 114(36):15546-15546. [ DOI ]
[5]	Yiannourakou M, Marsella L, Meyer Fd, Smit B. Towards an understanding of membrane- mediated protein–protein interactions. Faraday Discuss. 2010; 144:359-367. [ DOI ]
[6]	Theisen K, Smit B, Haranczyk M. Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials. J Chem Inf Model. 2010; 50(4):461-469. [ DOI ]
[7]	Swisher JA, Hansen N, Maesen T, Keil FJ, Smit B, Bell AT. Theoretical Simulation of n-Alkane Cracking on Zeolites. J Phys Chem C. 2010; 114(22):10229-10239. [ DOI ]
[8]	Rodgers JM, Webb M, Smit B. Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule. J Chem Phys. 2010; 132(6). [ DOI ]
[9]	Liu ZP, Chen T, Bell A, Smit B. Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride. J Phys Chem B. 2010; 114(13):4572-4582. [ DOI ]
[10]	Liu B, Smit B. Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs. J Phys Chem C. 2010; 114(18):8515-8522. [ DOI ]
[11]	Lan JH, Cao DP, Wang WC, Smit B. 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. 2010; 4(7):4225-4237. [ DOI ]
[12]	de Meyer FJM, Rodgers JM, Willems TF, Smit B. Molecular Simulation of the Effect of Cholesterol on Lipid-Mediated Protein-Protein Interactions. Biophys J. 2010; 99(11):3629-3638. [ DOI ]
[13]	de Meyer FJM, Benjamini A, Rodgers JM, Misteli Y, Smit B. Molecular Simulation of the DMPC-Cholesterol Phase Diagram. J Phys Chem B. 2010; 114(32):10451-10461. [ DOI ]
[14]	Chen T, Chidambaram M, Lin ZP, Smit B, Bell AT. 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. 2010; 114(17):5790-5794. [ DOI ]
[15]	Yang QY, Xu Q, Liu B, Zhong CL, Smit B. Molecular Simulation of CO2/H-2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions. Chin J Chem Eng. 2009; 17(5):781-790. [ DOI ]
[16]	Vlugt TJH, Malek K, Smit B. Molecular Simulation techniques using classical force fields. In: Computational Methods in Catalysis and Materials Science An Introduction for Scientists and Engineers, edited by Santen RAV, Sautet P, pp. 123-149. Weinheim: Wiley-VCH. 2009; .
[17]	Malek K, Vlugt TJH, Smit B. Adsorption and Diffusion in Porous Systems. In: Computational Methods in Catalysis and Materials Science An Introduction for Scientists and Engineers, edited by Santen RAV, Sautet P, pp. 295-320. Weinheim: Wiley-VCH. 2009; .
[18]	Liu B, Smit B. Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal-Organic Frameworks. Langmuir. 2009; 25(10):5918-5926. [ DOI ]
[19]	de Meyer F, Smit B. Comment on “Cluster Formation of Transmembrane Proteins Due to Hydrophobic Mismatching”. Phys Rev Lett. 2009; 102(21):219801-1. [ DOI ]
[20]	de Meyer F, Smit B. Effect of cholesterol on the structure of a phospholipid bilayer. Proc Natl Acad Sci USA. 2009; 106(10):3654-3658. [ DOI ]
[21]	Chen T, Smit B, Bell AT. Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities? J Chem Phys. 2009; 131(24):246101-2. [ DOI ]
[22]	Castillo JM, Dubbeldam D, Vlugt TJH, Smit B, Calero S. Evaluation of various water models for simulation of adsorption in hydrophobic zeolites. Mol Simul. 2009; 35(12-13):1067-1076. [ DOI ]
[23]	Cao DP, Lan JH, Wang WC, Smit B. Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials. Angew Chem Int Edit. 2009; 48(26):4730-4733. [ DOI ]
[24]	Smit B, Maesen TLM. Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity. Chem Rev. 2008; 108(10):4125-4184. [ DOI ]
[25]	Smit B, Maesen TLM. Computer Simulation of Shape Selectivity Effects. In: Handbook of heterogeneous catalysis, edited by Ertl G, Knözinger H, Schueth F, Weitkamp J, vol. 5, pp. 1676-1692. Weinheim; Chichester: Wiley-VCH. 2008; .
[26]	Smit B, Maesen TLM. Towards a molecular understanding of shape selectivity. Nature. 2008; 451(7179):671-678. [ DOI ]
[27]	Maesen TLM, Krishna R, van Baten JM, Smit B, Calero S, Sanchez JMC. Shape-selective n-alkane hydroconversion at exterior zeolite surfaces. J Catal. 2008; 256(1):95-107. [ DOI ]
[28]	Liu B, Yang QY, Xue CY, Zhong CL, Smit B. Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks. Phys Chem Chem Phys. 2008; 10(22):3244-3249. [ DOI ]
[29]	Liu B, Yang Q, Xue C, Zhong C, Chen B, Smit B. Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study. J Phys Chem C. 2008; 112(26):9854-9860. [ DOI ]
[30]	Liu B, Smit B, Rey F, Valencia S, Calero S. A New United Atom Force Field for Adsorption of Alkenes in Zeolites. J Phys Chem C. 2008; 112(7):2492-2498. [ DOI ]
[31]	de Meyer FJM, Venturoli M, Smit B. Molecular simulations of lipid-mediated protein-protein interactions. Biophys J. 2008; 95(4):1851-1865. [ DOI ]
[32]	Zones S, Burton A, Maesen T, Smit B, Beerdsen E. US Patent Application 2007/0284284. 2007.
[33]	Zimmermann NER, Jakobtorweihen S, Beerdsen E, Smit B, Keil FJ. 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. 2007; 111(46):17370-17381. [ DOI ]
[34]	Smit B. Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves. Stud Surf Scien Catal. 2007; 170:121-129. [ DOI ]
[35]	Maesen TLM, Beerdsen E, Smit B. US Patent Application 2007/0029229. 2007.
[36]	Liu B, Garcia-Perez E, Dubbeldam D, Smit B, Calero S. Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study. J Phys Chem C. 2007; 111(28):10419-10426. [ DOI ]
[37]	Jakobtorweihen S, Lowe CP, Keil FJ, Smit B. 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. 2007; 127(2). [ DOI ]
[38]	Garcia-Perez E, Dubbeldam D, Liu B, Smit B, Calero S. A computational method to characterize framework aluminum in aluminosilicates. Angew Chem-Int Edit. 2007; 46(1-2):276-278. [ DOI ]
[39]	Beerdsen E, Smit B. Understanding diffusion in nanoporous materials. Stud Surf Scien Catal. 2007; 170:1646-1651. [ DOI ]
[40]	Venturoli M, Sperotto MM, Kranenburg M, Smit B. Mesoscopic models of biological membranes. Phys Rep. 2006; 437:1–54. [ DOI ]
[41]	Tambach TJ, Bolhuis PG, Hensen EJM, Smit B. Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States. Langmuir. 2006; 22:1223-1234. [ DOI ]
[42]	Tambach TJ, Boek ES, Smit B. Molecular order and disorder of surfactants in clay nanocomposites. Phys Chem Chem Phys. 2006; 8(23):2700-2702. [ DOI ]
[43]	Smit B, Kranenburg M, Sperotto MM, Venturoli M. Mesoscopic Simulations of Biological Membranes. Lect Notes Phys. 2006; 704:259–286. [ DOI ]
[44]	Maesen TLM, Calero S, Schenk M, Smit B. Understanding cage effects in the n-alkane conversion on zeolites. J Catal. 2006; 237:278–290. [ DOI ]
[45]	Liu B, Smit B. Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites. J Phys Chem B. 2006; 110:20166-20171. [ DOI ]
[46]	Liu B, Smit B. Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field. Phys Chem Chem Phys. 2006; 8(15):1852-1857. [ DOI ]
[47]	Jakobtorweihen S, Lowe CP, Keil FJ, Smit B. 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. 2006; 124(15). [ DOI ]
[48]	Jakobtorweihen S, Keil FJ, Smit B. Temperature and Size Effects on Diffusion in Carbon Nanotubes. J Phys Chem B. 2006; 110:16332-16336. [ DOI ]
[49]	Dubbeldam D, Beerdsen E, Calero S, Smit B. Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials. J Phys Chem B. 2006; 110(7):3164 -3172. [ DOI ]
[50]	Calero S, Lobato M, Garcýa-Perez E, Mejias J, Lago S, Vlugt T, Maesen T, Smit B, Dubbeldam D. A Coarse-Graining Approach for the Proton Complex in Protonated Aluminosilicates. J Phys Chem B. 2006; 110:5838-5841. [ DOI ]
[51]	Beerdsen E, Smit B. Diffusion in Confinement - Agreement Between Experiments Better than Expected. J Phys Chem B. 2006; 110:14529-14530. [ DOI ]
[52]	Beerdsen E, Dubbeldam D, Smit B. Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials. J Phys Chem B. 2006; 110:22754-22772. [ DOI ]
[53]	Beerdsen E, Dubbeldam D, Smit B. Understanding Diffusion in Nanoporous Materials. Phys Rev Lett. 2006; 96:044501. [ DOI ]
[54]	Venturoli M, Smit B, Sperotto MM. Simulation Studies of Protein-Induced Bilayer Deformations, and Lipid-Induced Protein Tilting, on a Mesoscopic Model for Lipid Bilayers with Embedded Proteins. Biophys J. 2005; 88:1778–1798. [ DOI ]
[55]	Schenk M, Smit B, Maesen TLM, Vlugt TJH. Molecular simulations of the adsorption of cycloalkanes in MFI-type silica. Phys Chem Chem Phys. 2005; 7(13):2622-2628. [ DOI ]
[56]	Kranenburg M, Smit B. Phase Behavior of Model Lipid Bilayers. J Phys Chem B. 2005; 109:6553-6563. [ DOI ]
[57]	Jiang JW, Sandler SI, Schenk M, Smit B. Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation. Phys Rev B. 2005; 72(4). [ DOI ]
[58]	Jakobtorweihen S, Verbeek MG, Lowe CP, Keil FJ, Smit B. Understanding the loading dependence of self-diffusion in carbon nanotubes. Phys Rev Lett. 2005; 95(4):044501. [ DOI ]
[59]	Garcýa-Perez E, Torrens I, Lago S, Krishna R, Smit B, Calero S, eds. Molecular simulation of adsorption on n-alkanes in Na-MFI zeolites. Determination of empirical expressions, vol. 158 of Studies in Surface Science and Catalyses. Amsterdam: Elsevier. 2005.
[60]	Garcýa-Perez E, Torrens I, Lago S, Dubbeldam D, Vlugt T, Maesen T, Smit B, Krishna R, Calero S. Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations. App Surf Scie. 2005; 252(7):716–722. [ DOI ]
[61]	Dubbeldam D, Calero S, Beerdsen E, Smit B. Molecular path control in zeolite membranes. Proc Natl Acad Sci USA. 2005; 102(35):12317–12320. [ DOI ]
[62]	Dubbeldam D, Beerdsen E, Vlugt TJH, Smit B. Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory. J Chem Phys. 2005; 122(22):224712. [ DOI ]
[63]	Beerdsen E, Dubbeldam D, Smit B. Molecular understanding of diffusion in confinement. Phys Rev Lett. 2005; 95:164505. [ DOI ]
[64]	Tambach TJ, Hensen EJM, Smit B. Molecular simulations of swelling clay minerals. J Phys Chem B. 2004; 108(23):7586-7596. [ DOI ]
[65]	Tambach TJ, Bolhuis PG, Smit B. A molecular mechanism of hysteresis in clay swelling. Angew Chem-Int Edit. 2004; 43(20):2650-2652. [ DOI ]
[66]	Smit B. Adsorption phenomena in microporous materials. In: Computer Modelling of Microporous Materials, edited by Catlow CRA, van Santen RA, Smit B, pp. 25-47. Amsterdam: Elsevier. 2004; .
[67]	Rekvig L, Hafskjold B, Smit B. Molecular simulations of surface forces and film rupture in oil/water/surfactant systems. Langmuir. 2004; 20(26):11583-11593. [ DOI ]
[68]	Rekvig L, Hafskjold B, Smit B. Chain Length Dependencies of the Bending Modulus of Surfactant Monolayers. Phys Rev Lett. 2004; 92(11):art. no:116101. [ DOI ]
[69]	Rekvig L, Hafskjold B, Smit B. Simulating the effect of surfactant structure on bending moduli of monolayers. J Chem Phys. 2004; 120(10):4897-4905. [ DOI ]
[70]	Ndjaka JMB, Zwanenburg G, Smit B, Schenk M. Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites. Microporous Mesoporous Mat. 2004; 68(1-3):37-43. [ DOI ]
[71]	Maesen TLM, Calero S, Schenk M, Smit B. Alkane hydrocracking: shape selectivity or kinetics? J Catal. 2004; 221(1):241-251. [ DOI ]
[72]	Kranenburg M, Vlaar M, Smit B. Simulating Induced Interdigitation in Membranes. Biophys J. 2004; 87:1596-1605. [ DOI ]
[73]	Kranenburg M, Smit B. Simulating the effect of alcohol on the structure of a membrane. FEBS Lett. 2004; 568(1-3):15-18. [ DOI ]
[74]	Kranenburg M, Nicolas JP, Smit B. Comparison of mesoscopic phospholipid–water models. Phys Chem Chem Phys. 2004; 6(16):4142 – 4151. [ DOI ]
[75]	Kranenburg M, Laforge C, Smit B. Mesoscopic simulations of phase transitions in lipid bilayers. Phys Chem Chem Phys. 2004; 6:4531-4534. [ DOI ]
[76]	Jiang JW, Sandler SI, Smit B. Capillary phase transitions of n-alkanes in a carbon nanotube. Nano Lett. 2004; 4(2):241-244. [ DOI ]
[77]	Dubbeldam D, Maesen T, Smit B. Reply to the Comment on “Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects”. J Phys Chem B. 2004; 108:16330. [ DOI ]
[78]	Dubbeldam D, Calero S, Vlugt TJH, Krishna R, Maesen T, Smit B. United Atom Force Field for Alkanes in Nanoporous Materials. J Phys Chem B. 2004; 108(33):12301 - 12313. [ DOI ]
[79]	Dubbeldam D, Calero S, Vlugt TJH, Krishna R, Maesen T, Beerdsen E, Smit B. Force field parametrization through fitting on inflection points in isotherms. Phys Rev Lett. 2004; 93:art no. 088302. [ DOI ]
[80]	Catlow CRA, van Santen RA, Smit B, eds. Computer modeling of micorporous materials. Amsterdam: Elsevier. 2004.
[81]	Calero S, Schenk M, Dubbeldam D, Maesen TLM, Smit B. The selectivity of n-hexane hydroconversion on MOR-, MAZ- and FAU-type zeolites. J Catal. 2004; 228:121–129. [ DOI ]
[82]	Calero S, Dubbeldam D, Krishna R, Smit B, Vlugt TJH, Denayer JF, Martens JA, Maesen TLM. Understanding the Role of Sodium During Adsorption. A Force Field for Alkanes in Sodium Exchanged Faujasites. J Am Chem Soc. 2004; 126:11377-11386. [ DOI ]
[83]	Beerdsen E, Smit B, Dubbeldam D. Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems. Phys Rev Lett. 2004; 93:art. no 248301. [ DOI ]
[84]	Smit B, Krishna R. Simulating Adsorption of Alkanes in Zeolites. In: Handbook of Zeolite Science and Technology, edited by Auerbach SM, Carrado K, Dutta P. New York: Marcel Dekker. 2003; .
[85]	Smit B, Krishna R. Molecular simulations in zeolitic process design. Chem Eng Sci. 2003; 58(3-6):557-568. [ DOI ]
[86]	Schenk M, Calero S, Maesen TLM, Vlugt TJH, van Benthem LL, Verbeek MG, Schnell B, Smit B. Shape selectivity through entropy. J Catal. 2003; 214(1):88-99. [ DOI ]
[87]	Rekvig L, Kranenburg M, Vreede J, Hafskjold B, Smit B. Investigation of surfactant efficiency using dissipative particle dynamics. Langmuir. 2003; 19(20):8195-8205. [ DOI ]
[88]	Rekvig L, Kranenburg M, Hafskjold B, Smit B. Effect of surfactant structure on interfacial properties. Europhys Lett. 2003; 63(6):902-907. [ DOI ]
[89]	Kranenburg M, Venturoli M, Smit B. Molecular simulations of mesoscopic bilayer phases. Phys Rev E. 2003; 67(6):art. no.-060901. [ DOI ]
[90]	Kranenburg M, Venturoli M, Smit B. Phase behavior and induced interdigitation in bilayers studied with dissipative particle dynamics. J Phys Chem B. 2003; 107(41):11491-11501. [ DOI ]
[91]	Dubbeldam D, Smit B. Computer simulation of incommensurate diffusion in zeolites: Understanding window effects. J Phys Chem B. 2003; 107(44):12138-12152. [ DOI ]
[92]	Dubbeldam D, Calero S, Maesen TLM, Smit B. Understanding the window effect in zeolite catalysis. Angew Chem-Int Edit. 2003; 42(31):3624-3626. [ DOI ]
[93]	Dubbeldam D, Calero S, Maesen TLM, Smit B. Incommensurate diffusion in confined systems. Phys Rev Lett. 2003; 90(24):art. no. 245901. [ DOI ]
[94]	Denayer JFM, Ocakoglu R, Huybrechts W, Dejonckheere B, Jacobs P, Calero S, Krishna R, Smit B, Baron GV, Martens JA. High-pressure liquid phase hydroconversion of heptane/nonane mixtures on Pt/H-Y zeolite catalyst. J Catal. 2003; 220(1):66-73. [ DOI ]
[95]	Beerdsen E, Dubbeldam D, Smit B, Vlugt TJH, Calero S. Simulating the effect of nonframework cations on the adsorption of alkanes in MFI-type zeolites. J Phys Chem B. 2003; 107(44):12088-12096. [ DOI ]
[96]	Wijmans CM, Smit B. Simulating tethered polymer layers in shear flow with the dissipative particle dynamics technique. Macromolecules. 2002; 35(18):7138-7148. [ DOI ]
[97]	Schenk M, Calero S, Maesen TLM, Benthem LLv, Verbeek MG, Smit B. Understanding Zeolite Catalysis: Inverse Shape Selectivity Revised. Angew Chem Int Ed. 2002; 41:2500-2502. [ DOI ]
[98]	Nicolas J, Smit B. Molecular dynamics simulations of the surface tension of n-hexane, n-decane and n-hexadecane. Mol Phys. 2002; 100(15):2471-2475. [ DOI ]
[99]	Krishna R, Smit B, Calero S. Entropy effects during sorption of alkanes in zeolites. Chem Soc Rev. 2002; 31(3):185-194. [ DOI ]
[100]	Krishna R, Calero S, Smit B. Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite. Chem Eng J. 2002; 88:81-94. [ DOI ]
[101]	Hensen EJM, Smit B. Why clays swell. J Phys Chem B. 2002; 106(49):12664-12667. [ DOI ]
[102]	Frenkel D, Smit B. Understanding Molecular Simulations: from Algorithms to Applications. San Diego: Academic Press, 2nd ed. 2002.
[103]	Beerdsen E, Smit B, Calero S. The influence of non-framework sodium cations on the adsorption of alkanes in MFI- and MOR-type zeolites. J Phys Chem B. 2002; 106(41):10659-10667. [ DOI ]
[104]	Wijmans C, Smit B, Groot R. Phase behavior of monomeric mixtures and polymer solutions with soft interaction potentials. J Chem Phys. 2001; 114:7644-7654. [ DOI ]
[105]	Vlugt T, Smit B. On the efficient sampling of pathways in the transition path ensemble. Phys Chem Comm. 2001; 2:3-7. [ DOI ]
[106]	Smit B, Krishna R. Monte Carlo simulations in zeolites. Curr Opin Solid State Mat Sci. 2001; 5(5):455-461. [ DOI ]
[107]	Schuring D, Koriabkina A, Jong Ad, Smit B, Santen Rv. Adsorption and Diffusion of n-Hexane/2-Methylpentane Mixtures in Zeolite Silicalite: Experiments and Modeling. J Phys Chem B. 2001; 105:7690-7698. [ DOI ]
[108]	Schenk M, Vidal S, Vlugt T, Smit B, Krishna R. Seperation of alkane isomers by exploiting entropy effects during adsorption on silicalite-1: A CBMC simulation study. Langmuir. 2001; 17:1558-1570. [ DOI ]
[109]	Schenk M, Smit B, Vlugt T, Maesen T. Shape selectivity in alkane hydroconversion. Angew Chem Int Ed Engl. 2001; 40:736-738. [ DOI ]
[110]	Santen Rv, Smit B, Graaf Bvd. Introduction to Zeolite Theory and Modelling. In: Introduction to Zeolite Science and Practice, edited by van Bekkum H, Flanigen E, Jacobs P, Jansen J, Studies in Surface Science and Catalysis, pp. 419-466. Amsterdam: Elsevier. 2001; .
[111]	Maesen TLM, Schenk M, Vlugt TJH, Smit B. Differences between MFI- and MEL-Type Zeolites in Paraffin Hydrocracking. J Catal. 2001; 203(2):281-291. [ DOI ]
[112]	Krishna R, Smit B. Exploiting entropy to separate alkane isomers. Chem Inv. 2001; 31:27-33. [ DOI ]
[113]	Hensen E, Tambach T, Bliek A, Smit B. Adsorption isotherms of water in Li-, Na-, and K-montmorillonite by molecular simulation. J Chem Phys. 2001; 115:3322-3329. [ DOI ]
[114]	Calero S, Smit B, Krishna R. Configurational Entropy Effects during Sorption of Hexane Isomers in Silicalite. J Catal. 2001; 202:395-401. [ DOI ]
[115]	Calero S, Smit B, Krishna R. 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. 2001; 3:4390-4398. [ DOI ]
[116]	Vlugt T, Smit B. Advanced CBMC techniques. In: Molecular Dynamics on Parallel Computers, edited by Esser R, Grassberger P, Grotendorst J, Lewerenz M, pp. 108-119. Singapore: World Scientific. 2000; .
[117]	Vlugt T, Dellago C, Smit B. Diffusion of isubutane in silicalite studied by transition path sampling. J Chem Phys. 2000; 113:8791-8799. [ DOI ]
[118]	Smit B. Book review: chemical modeling: From atoms to liquids. Chem Eng J. 2000; 76:254. [ DOI ]
[119]	Vlugt T, Smit B, Krishna R. Adsorption of linear and branched alkanes in ferrierite: A computational study. In: Proceedings of the 12th international zeolite conference, pp. 325-332. Materials Research Society. 1999; .
[120]	Vlugt T, Krishna R, Smit B. Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and their Mixtures in Silicalite. J Phys Chem B. 1999; 103:1102-1118. [ DOI ]
[121]	Venturoli M, Smit B. Simulating the self-assembly of model membranes. PhysChemCom. 1999; 10. [ DOI ]
[122]	Smit B. Chemie in cyberspace. Amsterdam: Amsterdam Universtiy Press. 1999.
[123]	Shroll RM, Smith DE. Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling. J Chem Phys. 1999; 111(19):9025-9033. [ DOI ]
[124]	Maesen T, Schenk M, TJHVlugt, Jonge Jd, Smit B. The shape selectivity of paraffin hydroconversion on TON-, MTT- and AEL-type Sieves. J Catal. 1999; 188:403-412. [ DOI ]
[125]	Krishna R, Vlugt T, Smit B. Influence of isotherm inflection on diffusion in silicalite. Chem Eng Sci. 1999; 54:1751-1757. [ DOI ]
[126]	Consta S, Vlugt TJH, Hoeth JW, Smit B, Frenkel D. Recoil growth algorithm for chain molecules with continuous interactions. Mol Phys. 1999; 97(12):1243-1254. [ DOI ]
[127]	Willemsen S, Vlugt T, Hoefsloot H, Smit B. Combining dissipative particle dynamics and Monte Carlo techniques. J Comp Phys. 1998; 147:507-517. [ DOI ]
[128]	Well Wv, Cottin X, Smit B, Hooff Jv, Santen Rv. Experimental and computational studies of the adsorption properties of n-alkanes in ferrierite. In: ? 1998; .
[129]	Well Wv, Cottin X, Smit B, Hooff Jv, Santen Rv. Chain length effects of linear alkanes in zeolite ferrierite Part II: Molecular simulations. J Phys Chem B. 1998; 102:3952-3958. [ DOI ]
[130]	Well Wv, Cottin X, Haan Jd, Smit B, Nivarthy G, Lercher J, Hooff Jv, Santen Rv. Chain lenght effects of linear alkanes in zeolite ferrierite Part I: Sorption and 13C NMR experiments. J Phys Chem B. 1998; 102:3945-3951. [ DOI ]
[131]	Well Wv, Cottin X, Haan Jd, Santen Rv, Smit B. Einfluss der Kettenl"ange auf deren Adsorptionverhalten in Ferrierit. Angew Chem. 1998; 110:1142-1144. [ DOI ]
[132]	Well Wv, Cottin X, Haan Jd, Santen Rv, Smit B. Chain lenght effects of n-alkanes in Ferrierite. Angew Chem (Int Ed). 1998; 37:1081-1083. [ DOI ]
[133]	Vlugt T, Zhu W, Kapteijn F, Moulijn J, Smit B, Krishna R. Adsorption of linear and branched alkanes in the zeolite silicalite-1. J Am Chem Soc. 1998; 120:5599-5600. [ DOI ]
[134]	Vlugt T, Martin M, Smit B, Siepmann J, Krishna R. Improving the efficiency of the CBMC algorithm. Mol Phys. 1998; 94:727-733. [ DOI ]
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[137]	Smit B. Some applications of the configurational-bias Monte Carlo technique. In: Classical and Quantum Dynamics in Condensed Phase Simulations, edited by Berne B, Ciccotti G, Coker D, International School Enrico Fermi, pp. 251-266. Singapore: World Scientific. 1998; .
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[139]	Maris T, Vlugt T, Smit B. Simulation of alkane adsorption in the aluminophosphate molecular sieve AlPO_4-5. J Phys Chem B. 1998; 102:7183-7189. [ DOI ]
[140]	Krishna R, Smit B, Vlugt T. Sorption-induced diffusion-selective separation of hydrocarbon isomers using silicalite. J Phys Chem A. 1998; 102:7727-7730. [ DOI ]
[141]	Du Z, Vlugt T, Smit B, Manos G. Molecular Simulation of Adsorption of Short Linear Alkanes and their Mixtures in Silicalite. AIChE Journal. 1998; 44:1756-1764. [ DOI ]
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[144]	Frenkel D, Smit B. Understanding Molecular Simulations: Simulating Phase Coexistence. Comp in Phys. 1997; 11:246-255. [ DOI ]
[145]	Bates S, Well Wv, Santen Rv, Smit B. Configurational-bias Monte Carlo calculations on n-alkane sorption in zeolites RHO and FER. Mol Sim. 1997; 19:301-318. [ DOI ]
[146]	Smit B, Esselink K, Frenkel D. Solid-solid and liquid-solid phase equilibria for the restricted primitive model. Mol Phys. 1996; 87:159-166. [ DOI ]
[147]	Smit B. Computational physics in industry. Europhys News. 1996; 27:189-191. [ DOI ]
[148]	Smit B. Computational physics in industry. Physica Scripta. 1996; T66:80-84. [ DOI ]
[149]	Smit B. Molecular simulations of adsorption: from argon to long-chain paraffins. Rev Int Fran Petr. 1996; 51:73-79. [ DOI ]
[150]	Smit B. Molecular simulations of fluid phase equilibria. Fluid Phase Equilibria. 1996; 116:249-256. [ DOI ]
[151]	Karaborni S, Smit B, Heidug W, Urai J, Oort Ev. The swelling of clays: molecular simulations of the hydration of montmorillonite. Science. 1996; 271:1102-1104. [ DOI ]
[152]	Karaborni S, Smit B. Computer simulations of surfactant structures. Curr Opin Coll Interf Sci. 1996; 1:411-415. [ DOI ]
[153]	Karaborni S, Esselink K, Smit B. Le ballet moléculaire de l'huile et du savon. La Recherche. 1996; 284:74-79. [ DOI ]
[154]	Janssen R, Nies E, Smit B. Associating lattice fluids near hard and interacting walls. Langmuir. 1996; 12:6537-6546. [ DOI ]
[155]	Frenkel D, Smit B. Understanding Molecular Simulations: from Algorithms to Applications. San Diego: Academic Press. 1996.
[156]	Bates S, Well Wv, Santen Rv, Smit B. Location and conformation of n-alkanes in zeolites: An analysis of configurational-bias Monte Carlo calculations. J Phys Chem. 1996; 100:17573-17581. [ DOI ]
[157]	Bates S, Well Wv, Santen Rv, Smit B. Energetics of n-alkanes in zeolites: A configurational-bias Monte Carlo investigation into pore size dependence. J Am Chem Soc. 1996; 118:6753-6759. [ DOI ]
[158]	Well Wv, Wolthuizen J, Smit B, Hooff Jv, Santen Rv. Kommensurate Einfrieren von n-Alkanen im Silicalit. Angew Chem. 1995; 107:2765-2767. [ DOI ]
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[160]	Smit B, Maesen T. Commensurate “freezing” of alkanes in the channels of a zeolite. Nature. 1995; 374:42-44. [ DOI ]
[161]	Smit B, Karaborni S, Siepmann J. Computer simulations of vapour-liquid phase equilibria of n-alkanes. J Chem Phys. 1995; 102:2126-2140. [ DOI ]
[162]	Smit B. Molecular simulations of thermodynamic properties: from argon to long-chain paraffins. Ind Eng Chem Res. 1995; 34:4166-4169. [ DOI ]
[163]	Smit B. Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite. J Phys Chem. 1995; 99:5597-5603. [ DOI ]
[164]	Smit B. Grand-canonical Monte Carlo simulations of chain molecules: Adsorption isotherms of alkanes in zeolites. Mol Phys. 1995; 85:153-172. [ DOI ]
[165]	Rull L, Jackson G, Smit B. The condition of microscopic reversibility in the Gibbs-ensemble Monte Carlo simulations of phase equilibria. Mol Phys. 1995; 85:435-447. [ DOI ]
[166]	Loyens L, Smit B, Esselink K. Parallel Gibbs-ensemble simulations. Mol Phys. 1995; 86:171-183. [ DOI ]
[167]	Leeuwen Mv, Smit B. Molecular simulations of the vapour-liquid coexistence curve of methanol. J Phys Chem. 1995; 99:1831-1833. [ DOI ]
[168]	Esselink K, Loyens L, Smit B. Parallel Monte Carlo simulations. Phys Rev E. 1995; 51:1560-1568. [ DOI ]
[169]	Esselink K, Hilbers P, Karaborni S, Siepmann J, Smit B. Simulating complex fluids. Mol Sim. 1995; 14:259-274. [ DOI ]
[170]	Smit B, Siepmann J. Computer simulations of the energetics and siting of n-alkanes in zeolites. J Phys Chem. 1994; 98:8442-8452. [ DOI ]
[171]	Smit B, Siepmann J. Simulating the adsorption of alkanes in zeolites. Science. 1994; 264:1118-1120. [ DOI ]
[172]	Smit B, Karaborni S, Siepmann J. Free energies and phase equilibria of chain molecules. Macromol Symp. 1994; 81:343-354. [ DOI ]
[173]	Os Nv, Smit B, Karaborni S. Models of micelle formation. Recl Trav Chim Pays-Bas. 1994; 113:181-185. [ DOI ]
[174]	Karaborni S, Esselink K, Hilbers P, Smit B, Karthauser J, Os Nv, Zana R. Simulating the self-assembly of gemini surfactants. Science. 1994; 266:254-256. [ DOI ]
[175]	Karaborni S, Esselink K, Hilbers P, Smit B. Simulating surfactant self-assembly. J Phys: Condens Matter. 1994; 6:A351-A356. [ DOI ]
[176]	Esselink K, Hilbers P, Os Nv, Smit B, Karaborni S. Molecular dynamics simulations of model oil/water/surfactant systems. Coll and Surfaces A. 1994; 91:155-167. [ DOI ]
[177]	Smit B, Hilbers P, Esselink K. Computer simulations of simple oil/water/surfactant systems. Tenside Surf Det. 1993; 30:287-293. [ DOI ]
[178]	Smit B, Hilbers P, Esselink K. Computer simulations of surfactant self assembly. Int J of Mod Phys C. 1993; 4:393-400. [ DOI ]
[179]	Smit B, Esselink K, Hilbers P, Os Nv, Szleifer I. Computer simulations of surfactant self-assembly. Langmuir. 1993; 9:9-11. [ DOI ]
[180]	Smit B. Computer simulations of surfactants. In: Computer simulation in Chemical Physics, edited by Allen M, Tildesley D, pp. 461-472. Dordrecht: Kluwer. 1993; .
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[182]	Siepmann J, Karaborni S, Smit B. Vapor-liquid equilibria of model alkanes. J Am Chem Soc. 1993; 115:6454-6455. [ DOI ]
[183]	Siepmann J, Karaborni S, Smit B. Simulating the critical properties of complex fluids. Nature. 1993; 365:330-332. [ DOI ]
[184]	Os Nv, Rupert L, Smit B, Hilbers P, Esselink K, Böhmer M, Koopal L. Surfactant adsorption at liquid/liquid interfaces: comparison of experimental results with SCF calculations and molecular dynamics simulations. Collloids and Surfaces A. 1993; 81:217-229. [ DOI ]
[185]	Leeuwen Mv, Smit B, Hendriks E. Vapour-liquid equilibria of Stockmayer fluids: computer simulations and perturbation theory. Mol Phys. 1993; 78:271-283. [ DOI ]
[186]	Leeuwen Mv, Smit B. What makes a polar fluid a liquid? Phys Rev Lett. 1993; 71:3991-3994. [ DOI ]
[187]	Esselink K, Smit B, Hilbers P. Efficient parallel implementation of molecular dynamics on a toroidal network: Part I Parallelizing Strategy. J Comp Phys. 1993; 106:101-107. [ DOI ]
[188]	Wu D, Chandler D, Smit B. Electrostatic analogy for surfactant assemblies. J Phys Chem. 1992; 96:4077-4083. [ DOI ]
[189]	Smit B, Mooij G, Frenkel D. Comment on “Determination of the chemical potential of polymeric systems from Monte Carlo simulations”. Phys Rev Lett. 1992; 68:3657. [ DOI ]
[190]	Smit B, Hilbers P, Esselink K. Computer simulations of surfactants at a liquid/liquid interface. In: Structure and Dynamics of Strongly Interacting Colloids and Supramolecular Aggregates in Solution, edited by Chen SH, Huang J, Tartaglia P. 1992; .
[191]	Smit B, Hauschild T, Prausnitz J. Effect of a density-dependent potential on the phase behavior of fluids. Mol Phys. 1992; 77:1021-1031. [ DOI ]
[192]	Smit B. Surfactants can be modelled: dynamical processes in micelles reproduced. Europhys News. 1992; 23:177. [ DOI ]
[193]	Smit B. Phase diagrams of Lennard-Jones fluids. J Chem Phys. 1992; 96:8639-8640. [ DOI ]
[194]	Schlijper A, Smit B. A simple theory of weakly inhomogeneous fluids. Fluid Phase Equilibria. 1992; 76:11-20. [ DOI ]
[195]	Mooij G, Leeuw Sd, Smit B, Williams C. Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures of Stockmayer and polarizable Lennard-Jones fluids. J Chem Phys. 1992; 97:5113-5120. [ DOI ]
[196]	Mooij G, Frenkel D, Smit B. Direct simulation of phase equilibria of chain molecules. J Phys: Condens Matter. 1992; 4:L255-L259. [ DOI ]
[197]	Frenkel D, Smit B. Unexpected length dependence of the solubility of chain molecules. Mol Phys. 1992; 75:983-988. [ DOI ]
[198]	Frenkel D, Mooij G, Smit B. Novel scheme to study structural and thermal properties of continuously deformable molecules. J Phys: Condens Matter. 1992; 4:3053-3076. [ DOI ]
[199]	Smit B, Hilbers P, Esselink K, Rupert L, Os Nv, Schlijper A. Structure of a water/oil interface in the presence of micelles: A computer simulation study. J Phys Chem. 1991; 95:6361-6368. [ DOI ]
[200]	Smit B, Frenkel D. Vapour-liquid equilibria of the hard-core Yukawa fluid. Mol Phys. 1991; 74:35-39. [ DOI ]
[201]	Smit B, Frenkel D. Vapour-liquid equilibria of the two dimensional Lennard-Jones fluid(s). J Chem Phys. 1991; 94:5663-5668. [ DOI ]
[202]	Santen Rv, Bruyn Dd, Ouden Cd, Smit B. Introduction to Zeolite Theory and Modelling. In: Introduction to Zeolite Science and Practice, edited by van Bekkum H, Flanigen E, Jansen J. Amsterdam: Elsevier. 1991; .
[203]	Nowak A, Ouden Cd, Pickett S, Smit B, Cheetham A, Post M, Thomas J. The mobility of adsorbed species in zeolites: Methane, ethane and propane diffusivities. J Phys Chem. 1991; 95:848-854. [ DOI ]
[204]	Smit B, Williams C. Vapour-liquid equilibria for quadrupolar Lennard-Jones fluids. J Phys: Condens Matter. 1990; 2:4281-4288. [ DOI ]
[205]	Smit B, Schlijper A, Rupert L, Os Nv. Effects of chain length of surfactants on the interfacial tension: Molecular dynamics simulations and experiments. J Phys Chem. 1990; 94:6933-6935. [ DOI ]
[206]	Smit B, Hilbers P, Esselink K, Rupert L, Os Nv, Schlijper A. The structure of the water/oil interface in the presence of micelles. Nature. 1990; 348:624-625. [ DOI ]
[207]	Smit B. Computer Simulation of Phase Coexistence: from Atoms to Surfactants. Ph.D. thesis, Utrecht University. 1990.
[208]	Schlijper A, Bergen Av, Smit B. A new local states method for the calculation of free energies in Monte Carlo simulations of lattice models. Phys Rev A. 1990; 41:1175-1178. [ DOI ]
[209]	Pickett S, Nowak A, Thomas J, Peterson B, Swift J, Cheetham A, Ouden Cd, Smit B, Post M. The mobility of adsorbed species in zeolites: A molecular dynamics simulation of xenon in silicalite. J Phys Chem. 1990; 94:1233-1236. [ DOI ]
[210]	Mooij G, Leeuw SD, Williams C, Smit B. Free energy computations of mixtures of Stockmayer and polerizable Lennard-Jones fluids. Mol Phys. 1990; 90:909-911. [ DOI ]
[211]	Leeuw Sd, Smit B, Williams C. Molecular dynamics studies of polar/nonpolar fluid mixtures: I. Mixtures of Lennard-Jones and Stockmayer fluids. J Chem Phys. 1990; 93:2704-2719. [ DOI ]
[212]	Leeuw Sd, Smit B. ? In: unpublished. 1990; .
[213]	Kuiper Ad, Smit B, Schouten J, Michels J. Fluid-fluid phase separation in a Repulsive α-exp-6 mixture: A comparison with the full α-exp-6 mixture by means of computer simulations. Europhys Lett. 1990; 13:679-683. [ DOI ]
[214]	Smit B, Williams C, Hendriks E, Leeuw Sd. Vapour-liquid equilibria for Stockmayer fluids. Mol Phys. 1989; 68:765-769. [ DOI ]
[215]	Smit B, Smedt Pd, Frenkel D. Computer simulations in the Gibbs ensemble. Mol Phys. 1989; 68:931-950. [ DOI ]
[216]	Smit B, Ouden Cd. Monte-Carlo-simulaties van de adsorptie vam methaan in zeolieten. Ned Tijdschrift voor Natuurkunde. 1989; A55:82-85. [ DOI ]
[217]	Smit B, Frenkel D. Calculation of the chemical potential in the Gibbs ensemble. Mol Phys. 1989; 68:951-958. [ DOI ]
[218]	Smit B, Frenkel D. Explicit expression for finite size corrections to the chemical potential. J Phys: Condens Matt. 1989; 1:8659-8665. [ DOI ]
[219]	Smit B, Cox K, Michels J. The influence of the quality of the solvent on the properties of a polymer. (A thermodynamic model and molecular dynamics calculations). Mol Phys. 1989; 66:97-112. [ DOI ]
[220]	Schlijper A, Smit B. Two-sided bound on the free energy from local states in Monte Carlo simulations. J of Stat Phys. 1989; 56:247-260. [ DOI ]
[221]	Ouden Cd, Smit B, Wielers A, Jackson R, Nowak A. Computer simulations in zeolite catalysis research. Molec Sim. 1989; 4:121-136. [ DOI ]
[222]	Leeuw Sd, Williams C, Smit B. Local compositions and thermodynamics of polar/non-polar mixtures. Fluid Phase Equilibria. 1989; 48:99-109. [ DOI ]
[223]	Smit B, Put Avd, Peters C, Arons JdS, Michels J. Influence of the density of the solvent on the static and dynamic properties of star polymers. Chem Phys Lett. 1988; 144:555-557. [ DOI ]
[224]	Smit B, Put Avd, Peters C, Arons JdS, Michels J. Influence of the density of the solvent on the static and dynamic properties of star polymers. J Chem Phys. 1988; 88:3372-3375. [ DOI ]
[225]	Smit B, Ouden Cd. Monte Carlo simulations on the relation between the structure and properties of zeolites: The adsorption of small hydrocarbons. J Phys Chem. 1988; 92:7169-7171. [ DOI ]
[226]	Smit B, Cox K. A new approach for calculating the accessible volume in equations of state for mixtures II. (Application to Lennard-Jones mixtures). Fluid Phase Equilibria. 1988; 43:181-189. [ DOI ]
[227]	Smit B, Cox K. 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. 1988; 43:171-180. [ DOI ]
[228]	Smit B. Molecular dynamics simulations of amphiphilic molecules at a liquid-liquid interface. Phys Rev A. 1988; 37:3431-3433. [ DOI ]
[229]	Leeuw Sd, Williams C, Smit B. Evidence of phase separation in mixture of Lennard-Jones and Stockmayer fluids. Mol Phys. 1988; 65:1269-1272. [ DOI ]