LSMO Publications

S. M. Moosavi; A. Chidambaram; L. Talirz; M. Haranczyk; K. C. Stylianou et al. : Capturing chemical intuition in synthesis of metal-organic frameworks. Nature Communications. 2019-02-01. DOI : 10.1038/s41467-019-08483-9.
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A. Gladysiak; T. N. Nguyen; M. Spodaryk; J-H. Lee; J. B. Neaton et al. : Incarceration of Iodine in a Pyrene-Based Metal-Organic Framework. Chemistry-A European Journal. 2019-01-07. DOI : 10.1002/chem.201805073.
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D. Ongari; P. G. Boyd; O. Kadioglu; A. K. Mace; S. Keskin et al. : Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials. Journal Of Chemical Theory And Computation. 2019-01-01. DOI : 10.1021/acs.jctc.8b00669.
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T. N. Nguyen; F. M. Ebrahim; K. C. Stylianou : Photoluminescent, upconversion luminescent and nonlinear optical metal-organic frameworks: From fundamental photophysics to potential applications. 2018-12-15.
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M. Witman; N. A. Mahynski; B. Smit : Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules. Journal Of Chemical Theory And Computation. 2018-12-01. DOI : 10.1021/acs.jctc.8b00534.
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A. Gladysiak; K. S. Deeg; I. Doygaliuk; A. Chidambaram; K. Ordiz et al. : Biporous Metal-Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility. Acs Applied Materials & Interfaces. 2018-10-24. DOI : 10.1021/acsami.8b13362.
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S. Kampouri; T. N. Nguyen; C. P. Ireland; B. Valizadeh; F. M. Ebrahim et al. : Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles. Journal of Materials Chemistry. 2018-10-18. DOI : 10.1039/C7TA10225A.
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E. Braun; S. M. Moosavi; B. Smit : Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited. Journal Of Chemical Theory And Computation. 2018-10-01. DOI : 10.1021/acs.jctc.8b00446.
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T. N. Nguyen; S. Kampouri; B. Valizadeh; W. Luo; D. Ongari et al. : Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal–Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts. ACS Applied Materials & Interfaces. 2018-09-12. DOI : 10.1021/acsami.8b10010.
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E. Braun; Y. Lee; M. Moosavi; S. Barthel; R. Mercado et al. : Towards an experimentally-accessible library of carbon schwarzites via zeolite-templating. 2018-08-19. 256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond, Boston, MA, Aug 19-23, 2018.
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E. Braun; M. Moosavi; B. Smit : Anomalous effects of velocity rescaling algorithms: The flying ice cube effect revisted. 2018-08-19. 256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond, Boston, MA, Aug 19-23, 2018.
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A. Chidambaram; K. C. Stylianou : Electronic metal–organic framework sensors. 2018-03-05.
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S. Kampouri; C. P. Ireland; B. Valizadeh; E. Oveisi; P. A. Schouwink et al. : Mixed-phase MOF-derived Titanium Dioxide for Photocatalytic Hydrogen Evolution: The Impact of the Templated Morphology. ACS Applied Energy Materials. 2018. DOI : 10.1021/acsaem.8b01445.
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A. Forse; M. Gonzalez; R. Siegelman; V. Witherspoon; S. Jawahery et al. : Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn-2(dobpdc). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 2018. DOI : 10.1021/jacs.7b09453.
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J. Wilhelm; D. Golze; L. Talirz; J. Hutter; C. Pignedoli : Toward GW Calculations on Thousands of Atoms. JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. DOI : 10.1021/acs.jpclett.7b02740.
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S. Park; B. Kim; S. Choi; P. Boyd; B. Smit et al. : Text Mining Metal-Organic Framework Papers. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2018. DOI : 10.1021/acs.jcim.7b00608.
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A. Gladysiak; T. Nguyen; S. Anderson; P. Boyd; R. Palgrave et al. : Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal-Organic Frameworks. INORGANIC CHEMISTRY. 2018. DOI : 10.1021/acs.inorgchem.7b02761.
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B. Valizadeh; T. Nguyen; K. Stylianou : Shape engineering of metal-organic frameworks. POLYHEDRON. 2018. DOI : 10.1016/j.poly.2018.01.004.
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B. Valizadeh; T. Nguyen; B. Smit; K. Stylianou : Porous Metal-Organic Framework@Polymer Beads for Iodine Capture and Recovery Using a Gas-Sparged Column. ADVANCED FUNCTIONAL MATERIALS. 2018. DOI : 10.1002/adfm.201801596.
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T. Nguyen; G. Capano; A. Gladysiak; F. Ebrahim; S. Eliseeva et al. : Lanthanide-based near-infrared emitting metal-organic frameworks with tunable excitation wavelengths and high quantum yields. CHEMICAL COMMUNICATIONS. 2018. DOI : 10.1039/c8cc01294f.
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R. Mercado; R. Fu; A. Yakutovich; L. Talirz; M. Haranczyk et al. : In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications. CHEMISTRY OF MATERIALS. 2018. DOI : 10.1021/acs.chemmater.8b01425.
S. Moosavi; P. Boyd; L. Sarkisov; B. Smit : Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids. ACS CENTRAL SCIENCE. 2018. DOI : 10.1021/acscentsci.8b00157.
Y. Lee; S. D. Barthel; P. Dłotko; S. M. Moosavi; K. Hess et al. : High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites. Journal of Chemical Theory and Computation. 2018. DOI : 10.1021/acs.jctc.8b00253.
E. Braun; Y. Lee; S. Moosavi; S. Barthel; R. Mercado et al. : Generating carbon schwarzites via zeolite-templating. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2018. DOI : 10.1073/pnas.1805062115.
A. Chidambaram; K. Stylianou : Electronic metal-organic framework sensors. INORGANIC CHEMISTRY FRONTIERS. 2018. DOI : 10.1039/c7qi00815e.
S. Barthel; E. Alexandrov; D. Proserpio; B. Smit : Distinguishing Metal-Organic Frameworks. CRYSTAL GROWTH AND DESIGN. 2018. DOI : 10.1021/acs.cgd.7b01663.
M. Witman; S. Ling; P. Boyd; S. Barthel; M. Haranczyk et al. : Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites. ACS CENTRAL SCIENCE. 2018. DOI : 10.1021/acscentsci.7b00555.
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M. Bui; C. Adjiman; A. Bardow; E. Anthony; A. Boston et al. : Carbon capture and storage (CCS): the way forward. ENERGY AND ENVIRONMENTAL SCIENCE. 2018. DOI : 10.1039/c7ee02342a.
S. L. Anderson; A. Gladysiak; P. G. Boyd; C. P. Ireland; P. Miéville et al. : Formation pathways of metal–organic frameworks proceeding through partial dissolution of the metastable phase. CrystEngComm. 2017. DOI : 10.1039/C7CE00589J.
G. Bauer; D. Ongari; X. Xu; D. Tiana; B. Smit et al. : Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction. Journal Of The American Chemical Society. 2017. DOI : 10.1021/jacs.7b10928.
D. Ongari; P. G. Boyd; S. Barthel; M. Witman; M. Haranczyk et al. : Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. Langmuir. 2017. DOI : 10.1021/acs.langmuir.7b01682.
A. Gladysiak; T. N. Nguyen; J. A. R. Navarro; M. J. Rosseinsky; K. C. Stylianou : A Recyclable Metal-Organic Framework as a Dual Detector and Adsorbent for Ammonia. Chemistry-A European Journal. 2017. DOI : 10.1002/chem.201703510.
S. L. Anderson; K. C. Stylianou : Biologically derived metal organic frameworks. 2017.
J. Xu; E. S. M. Blaakrneer; A. S. Lipton; T. M. Mcdonald; Y. M. Liu et al. : Uncovering the Local Magnesium Environment in the Metal-Organic Framework Mg-2(dobpdc) Using Mg-25 NMR Spectroscopy. Journal Of Physical Chemistry C. 2017. DOI : 10.1021/acs.jpcc.7b07809.
S. Barthel : On chirality of toroidal embeddings of polyhedral graphs. Journal Of Knot Theory And Its Ramifications. 2017. DOI : 10.1142/S021821651750050X.
V. J. Witherspoon; L. M. Yu; S. Jawahery; E. Braun; S. M. Moosavi et al. : Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations. Journal Of Physical Chemistry C. 2017. DOI : 10.1021/acs.jpcc.7b03181.
D. Ongari; D. Tiana; S. J. Stoneburner; L. Gagliardi; B. Smit : Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks. Journal Of Physical Chemistry C. 2017. DOI : 10.1021/acs.jpcc.7b02302.
J. G. Vitillo; B. Smit; L. Gagliardi : Introduction: Carbon Capture and Separation. Chemical Reviews. 2017. DOI : 10.1021/acs.chemrev.7b00403.
P. G. Boyd; Y. Lee; B. Smit : Computational development of the nanoporous materials genome. 2017.
S. K. Elsaidi; D. Ongari; W. Xu; M. H. Mohamed; M. Haranczyk et al. : Xenon Recovery at Room Temperature using Metal-Organic Frameworks. Chemistry-A European Journal. 2017. DOI : 10.1002/chem.201702668.
B. Vlaisavljevich; J. Huck; Z. Hulvey; K. Lee; J. A. Mason et al. : Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks. Journal Of Physical Chemistry A. 2017. DOI : 10.1021/acs.jpca.7b00076.
Y. M. Lin; B. Smit : Predicting Product Distribution of Propene Dimerization in Nanoporous Materials. Acs Catalysis. 2017. DOI : 10.1021/acscatal.7b00712.
A. Janda; B. Vlaisavljevich; B. Smit; L-C. Lin; A. T. Bell : Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Bronsted Protons in Zeolites at High Temperature. Journal Of Physical Chemistry C. 2017. DOI : 10.1021/acs.jpcc.6b09703.
E. Braun; A. F. Zurhelle; W. Thijssen; S. K. Schnell; L-C. Lin et al. : High-throughput computational screening of nanoporous adsorbents for CO2 capture from natural gas. Molecular Systems Design & Engineering. 2016. DOI : 10.1039/c6me00043f.
L. Joos; J. M. Huck; V. Van Speybroeck; B. Smit : Cutting the cost of carbon capture: a case for carbon capture and utilization. Faraday Discussions. 2016. DOI : 10.1039/c6fd00031b.
B. Smit : Carbon Capture and Storage: introductory lecture. Faraday Discussions. 2016. DOI : 10.1039/c6fd00148c.
L. Feigl; T. Sluka; L. J. Mcgilly; A. Crassous; C. S. Sandu et al. : Controlled creation and displacement of charged domain walls in ferroelectric thin films. Scientific Reports. 2016. DOI : 10.1038/srep31323.
M. Witman; S. Ling; S. Anderson; L. Tong; K. C. Stylianou et al. : In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis. Chemical Science. 2016. DOI : 10.1039/c6sc01477a.
G. W. Mann; K. Lee; M. Cococcioni; B. Smit; J. B. Neaton : First-principles Hubbard U approach for small molecule binding in metal-organic frameworks. Journal Of Chemical Physics. 2016. DOI : 10.1063/1.4947240.
S. Katira; K. K. Mandadapu; S. Vaikuntanathan; B. Smit; D. Chandler : Pre-transition effects mediate forces of assembly between transmembrane proteins. Elife. 2016. DOI : 10.7554/eLife.13150.
A. Janda; B. Vlaisavljevich; L-C. Lin; B. Smit; A. T. Bell : Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane. Journal Of The American Chemical Society. 2016. DOI : 10.1021/jacs.5b11355.
C. M. Simon; B. Smit; M. Haranczyk : pyIAST: Ideal adsorbed solution theory (IAST) Python package. Computer Physics Communications. 2016. DOI : 10.1016/j.cpc.2015.11.016.
E. Braun; J. J. Chen; S. K. Schnell; L-C. Lin; J. A. Reimer et al. : Nanoporous Materials Can Tune the Critical Point of a Pure Substance. Angewandte Chemie-International Edition. 2015. DOI : 10.1002/anie.201506865.
J. S. Lee; B. Vlaisavljevich; D. K. Britt; C. M. Brown; M. Haranczyk et al. : Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory. Advanced Materials. 2015. DOI : 10.1002/adma.201500966.
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Z. Xiang; R. Mercado; J. M. Huck; H. Wang; Z. Guo et al. : Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture. Journal Of The American Chemical Society. 2015. DOI : 10.1021/jacs.5b06266.
A. Janda; B. Vlaisavljevich; L-C. Lin; S. M. Sharada; B. Smit et al. : Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Bronsted Acid Sites in Zeolites. Journal Of Physical Chemistry C. 2015. DOI : 10.1021/acs.jpcc.5b01715.
C. M. Simon; R. Mercado; S. K. Schnell; B. Smit; M. Haranczyk : What Are the Best Materials To Separate a Xenon/Krypton Mixture?. Chemistry Of Materials. 2015. DOI : 10.1021/acs.chemmater.5b01475.
B. Smit : Screening Materials Relevant for Energy Technologies. Chimia. 2015. DOI : 10.2533/chimia.2015.248.
B. Smit : Energypolis: Chemistry for Energy. Chimia. 2015.
L. Joos; K. Lejaeghere; J. M. Huck; V. Van Speybroeck; B. Smit : Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD). Energy & Environmental Science. 2015. DOI : 10.1039/c5ee01690h.
B. Vlaisavljevich; S. O. Odoh; S. K. Schnell; A. L. Dzubak; K. Lee et al. : CO2 induced phase transitions in diamine-appended metal-organic frameworks. Chemical Science. 2015. DOI : 10.1039/c5sc01828e.
Z. Hulvey; B. Vlaisavljevich; J. A. Mason; E. Tsivion; T. P. Dougherty et al. : Critical Factors Driving the High Volumetric Uptake of Methane in Cu-3(btc)(2). Journal Of The American Chemical Society. 2015. DOI : 10.1021/jacs.5b06657.
Y. Bao; R. L. Martin; C. M. Simon; M. Haranczyk; B. Smit et al. : In Silico Discovery of High Deliverable Capacity Metal Organic Frameworks. Journal Of Physical Chemistry C. 2015. DOI : 10.1021/jp5123486.
C. M. Simon; J. Kim; D. A. Gomez-Gualdron; J. S. Camp; Y. G. Chung et al. : The materials genome in action: identifying the performance limits for methane storage. Energy & Environmental Science. 2015. DOI : 10.1039/c4ee03515a.
C-K. Lee; C-W. Pao; B. Smit : PSII-LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation. Journal Of Physical Chemistry B. 2015. DOI : 10.1021/jp511277c.
K. Lee; J. D. Howe; L-C. Lin; B. Smit; J. B. Neaton : Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design. Chemistry Of Materials. 2015. DOI : 10.1021/cm502760q.
T. M. Mcdonald; J. A. Mason; X. Kong; E. D. Bloch; D. Gygi et al. : Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature. 2015. DOI : 10.1038/nature14327.
E. D. Bloch; M. R. Hudson; J. A. Mason; S. Chavan; V. Crocella et al. : Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations. Journal of the American Chemical Society. 2014. DOI : 10.1021/ja505318p.
F. Yan; M. Lartey; K. Jariwala; S. Bowser; K. Damodaran et al. : Toward a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps. Journal Of Physical Chemistry B. 2014. DOI : 10.1021/jp506972w.
D. Feng; K. Wang; Z. Wei; Y-P. Chen; C. M. Simon et al. : Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks. Nature Communications. 2014. DOI : 10.1038/ncomms6723.
H. Liu; B. Liu; L-C. Lin; G. Chen; Y. Wu et al. : A hybrid absorption-adsorption method to efficiently capture carbon. Nature Communications. 2014. DOI : 10.1038/ncomms6147.
R. L. Martin; C. M. Simon; B. Medasani; D. K. Britt; B. Smit et al. : In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species. Journal Of Physical Chemistry C. 2014. DOI : 10.1021/jp507152j.
W. L. Queen; M. R. Hudson; E. D. Bloch; J. A. Mason; M. I. Gonzalez et al. : Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M-2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn). Chemical Science. 2014. DOI : 10.1039/c4sc02064b.
J. M. Huck; L-C. Lin; A. H. Berger; M. N. Shahrak; R. L. Martin et al. : Evaluating different classes of porous materials for carbon capture. Energy & Environmental Science. 2014. DOI : 10.1039/c4ee02636e.
C. M. Simon; J. Kim; L. C. Lin; R. L. Martin; M. Haranczyk et al. : Optimizing nanoporous materials for gas storage. Physical Chemistry Chemical Physics. 2014. DOI : 10.1039/c3cp55039g.
S. N. Maximoff; B. Smit : Redox chemistry and metal–insulator transitions intertwined in a nano-porous material. Nature Communications. 2014. DOI : 10.1038/ncomms5032.
L. Sarkisov; R. L. Martin; M. Haranczyk; B. Smit : On the Flexibility of Metal-Organic Frameworks. Journal of the American Chemical Society. 2014. DOI : 10.1021/ja411673b.
R. L. Martin; C. M. Simon; B. Smit; M. Haranczyk : In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials. Journal of the American Chemical Society. 2014. DOI : 10.1021/ja4123939.
K. Lee; W. C. Isley; A. L. Dzubak; P. Verma; S. J. Stoneburner et al. : Design of a Metal-Organic Framework with Enhanced Back Bonding for Separation of N-2 and CH4. Journal of the American Chemical Society. 2014. DOI : 10.1021/ja4102979.
R. Poloni; K. Lee; R. F. Berger; B. Smit; J. B. Neaton : Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites. Journal of Physical Chemistry Letters. 2014. DOI : 10.1021/jz500202x.
J. Kim; L. C. Lin; K. Lee; J. B. Neaton; B. Smit : Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations. Journal of Physical Chemistry C. 2014. DOI : 10.1021/jp412368m.
J. Borycz; L. C. Lin; E. D. Bloch; J. Kim; A. L. Dzubak et al. : CO2 Adsorption in Fe-2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations. Journal of Physical Chemistry C. 2014. DOI : 10.1021/jp500313j.
L. C. Lin; K. Lee; L. Gagliardi; J. B. Neaton; B. Smit : Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks. Journal of Chemical Theory and Computation. 2014. DOI : 10.1021/ct500094w.
P. Rangamani; A. Benjamini; A. Agrawal; B. Smit; D. Steigmann et al. : Small scale membrane mechanics. Biomechanics and Modeling in Mechanobiology. 2014. DOI : 10.1007/s10237-013-0528-6.
W. Z. Sun; L. C. Lin; X. Peng; B. Smit : Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases. Aiche Journal. 2014. DOI : 10.1002/aic.14467.
A. Benjamini; B. Smit : Lipid mediated packing of transmembrane helices - a dissipative particle dynamics study. Soft Matter. 2013. DOI : 10.1039/c2sm27165f.
X. Q. Kong; H. X. Deng; F. Y. Yan; J. Kim; J. A. Swisher et al. : Mapping of Functional Groups in Metal-Organic Frameworks. Science. 2013. DOI : 10.1126/science.1238339.
F. Yan; M. Lartey; K. Damodaran; E. Albenze; R. L. Thompson et al. : Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort. Physical Chemistry Chemical Physics. 2013. DOI : 10.1039/C3CP43923B.
M. Haranczyk; L. C. Lin; K. Lee; R. L. Martin; J. B. Neaton et al. : Methane storage capabilities of diamond analogues. Physical Chemistry Chemical Physics. 2013. DOI : 10.1039/c3cp53814a.
J. Kim; A. Maiti; L-C. Lin; J. K. Stolaroff; B. Smit et al. : New materials for methane capture from dilute and medium-concentration sources. Nat Commun. 2013. DOI : 10.1038/ncomms2697.
L. Joos; J. A. Swisher; B. Smit : Molecular Simulation Study of the Competitive Adsorption of H2O and CO2 in Zeolite 13X. Langmuir. 2013. DOI : 10.1021/la403824g.
N. Planas; A. L. Dzubak; R. Poloni; L-C. Lin; A. McManus et al. : The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework. Journal of the American Chemical Society. 2013. DOI : 10.1021/ja4004766.
J. Kim; M. Abouelnasr; L-C. Lin; B. Smit : Large-scale Screening of Zeolite Structures for CO2 Membrane Separations. Journal of the American Chemical Society. 2013. DOI : 10.1021/ja400267g.
W. S. Drisdell; R. Poloni; T. M. McDonald; J. R. Long; B. Smit et al. : Probing Adsorption Interactions in Metal-Organic Frameworks using X-ray Spectroscopy. Journal of the American Chemical Society. 2013. DOI : 10.1021/ja408972f.
R. L. Martin; M. N. Shahrak; J. A. Swisher; C. M. Simon; J. P. Sculley et al. : Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks. Journal of Physical Chemistry C. 2013. DOI : 10.1021/jp406918d.
R. L. Martin; L-C. Lin; K. Jariwala; B. Smit; M. Haranczyk : Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules. The Journal of Physical Chemistry C. 2013. DOI : 10.1021/jp401920y.
A. Ghysels; L. Vanduyfhuys; M. Vandichel; M. Waroquier; V. Van Speybroeck et al. : On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53. Journal of Physical Chemistry C. 2013. DOI : 10.1021/jp311601q.
B. Smit : At Berkeley, we recycle everything but CO2. Greenhouse Gases-Science and Technology. 2013. DOI : 10.1002/ghg.1352.
L-C. Lin; J. Kim; X. Kong; E. Scott; T. M. McDonald et al. : Understanding CO2 Dynamics in Metal–Organic Frameworks with Open Metal Sites. Angewandte Chemie International Edition. 2013. DOI : 10.1002/anie.201300446.
J. A. Swisher; L. C. Lin; J. Kim; B. Smit : Evaluating mixture adsorption models using molecular simulation. Aiche Journal. 2013. DOI : 10.1002/aic.14058.
L. Parlato; R. Arpaia; C. De Lisio; F. M. Granozio; G. P. Pepe et al. : Time-resolved optical response of all-oxide YBa2Cu3O7/La0.7Sr0.3MnO3 proximitized bilayers. Physical Review B. 2013. DOI : 10.1103/PhysRevB.87.134514.
M. K. F. Abouelnasr; B. Smit : Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases. Physical Chemistry Chemical Physics. 2012. DOI : 10.1039/c2cp41147d.
L-C. Lin; A. H. Berger; R. L. Martin; J. Kim; J. A. Swisher et al. : In silico screening of carbon-capture materials. Nature Materials. 2012. DOI : 10.1038/nmat3336.
A. Dzubak; L-C. Lin; J. Kim; J. A. Swisher; R. Poloni et al. : Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks. Nature Chemistry. 2012. DOI : 10.1038/NCHEM.1432.
J. Kim; L-C. Lin; R. L. Martin; J. A. Swisher; M. Haranczyk et al. : Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation. Langmuir. 2012. DOI : 10.1021/la302230z.
R. Poloni; B. Smit; J. B. Neaton : Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks. Journal of the American Chemical Society. 2012. DOI : 10.1021/ja2118943.
J. Kim; L-C. Lin; J. A. Swisher; M. Haranczyk; B. Smit : Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture. Journal of the American Chemical Society. 2012. DOI : 10.1021/ja309818u.
N. E. R. Zimmermann; B. Smit; F. J. Keil : Predicting Local Transport Coefficients at Solid–Gas Interfaces. The Journal of Physical Chemistry C. 2012. DOI : 10.1021/jp3059855.
D. C. Tranca; N. Hansen; J. A. Swisher; B. Smit; F. J. Keil : Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5. The Journal of Physical Chemistry C. 2012. DOI : 10.1021/jp307558u.
H. Kim; B. Smit; J. Jang : Monte Carlo Study on the Water Meniscus Condensation and Capillary Force in Atomic Force Microscopy. The Journal of Physical Chemistry C. 2012. DOI : 10.1021/jp307811q.
J. M. Rodgers; J. Sorensen; F. J. M. de Meyer; B. Schiott; B. Smit : Understanding the Phase Behavior of Coarse-Grained Model Lipid Bilayers through Computational Calorimetry. Journal of Physical Chemistry B. 2012. DOI : 10.1021/jp207837v.
R. Poloni; B. Smit; J. B. Neaton : CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals. Journal of Physical Chemistry A. 2012. DOI : 10.1021/jp302190v.
J. M. Rodgers; B. Smit : On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension. Journal of Chemical Theory and Computation. 2012. DOI : 10.1021/ct2007204.
J. Kim; B. Smit : Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials. Journal of Chemical Theory and Computation. 2012. DOI : 10.1021/ct3003699.
J. Kim; R. L. Martin; O. Rubel; M. Haranczyk; B. Smit : High-Throughput Characterization of Porous Materials Using Graphics Processing Units. Journal of Chemical Theory and Computation. 2012. DOI : 10.1021/ct200787v.
R. L. Martin; B. Smit; M. Haranczyk : Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials. Journal of Chemical Information and Modeling. 2012. DOI : 10.1021/ci200386x.
A. Benjamini; B. Smit : Robust Driving Forces for Transmembrane Helix Packing. Biophysical Journal. 2012. DOI : 10.1016/j.bpj.2012.08.035.
N. E. R. Zimmermann; M. Haranczyk; M. Sharma; B. Liu; B. Smit et al. : Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures. Molecular Simulation. 2011. DOI : 10.1080/08927022.2011.562502.
Z. R. Herm; J. A. Swisher; B. Smit; R. Krishna; J. R. Long : Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture. Journal of the American Chemical Society. 2011. DOI : 10.1021/ja111411q.
E. D. Bloch; L. J. Murray; W. L. Queen; S. Chavan; S. N. Maximoff et al. : Selective Binding of O(2) over N(2) in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites. Journal of the American Chemical Society. 2011. DOI : 10.1021/ja205976v.
J. Kim; J. M. Rodgers; M. Athenes; B. Smit : Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?. Journal of Chemical Theory and Computation. 2011. DOI : 10.1021/ct200474j.
R. Socolow; M. Desmond; R. Aines; J. Blackstock; O. Bolland et al. : Direct Air Capture of CO2 with Chemicals: A Technology Assessment for the APS Panel on Public Affairs. American Physical Society, 2011.
J. Long; Z. Herm; J. Swisher; B. Smit; R. Krishna : The Use of Metal-Organic Frameworks as Adsorbents for Hydrogen Purification. US Provisional Patent Application 61/450,048. 2011.
A. T. Bell; M. Sharma; B. Smit; B-Z. Zhan; A. Zunqing He : Method For Predicting Adsorbent Performance. US Provisional Patent Application 61/450,780. 2011.
J. Rhensius; C. A. F. Vaz; A. Bisig; S. Schweitzer; J. Heidler et al. : Control of spin configuration in half-metallic La0.7Sr0.3MnO3 nano-structures. Applied Physics Letters. 2011. DOI : 10.1063/1.3623480.
N. E. R. Zimmermann; B. Smit; F. J. Keil : On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals. Journal of Physical Chemistry C. 2010. DOI : 10.1021/jp904267a.
N. E. R. Zimmermann; S. Jakobtorweihen; E. Beerdsen; B. Smit; 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). Journal of Physical Chemistry C. 2010. DOI : 10.1021/jp107355d.
J. A. Swisher; N. Hansen; T. Maesen; F. J. Keil; B. Smit et al. : Theoretical Simulation of n-Alkane Cracking on Zeolites. Journal of Physical Chemistry C. 2010. DOI : 10.1021/jp101262y.
B. Liu; B. Smit : Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs. Journal of Physical Chemistry C. 2010. DOI : 10.1021/jp101531m.
Z. P. Liu; T. Chen; A. Bell; B. Smit : Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride. Journal of Physical Chemistry B. 2010. DOI : 10.1021/jp911337f.
F. J. M. de Meyer; A. Benjamini; J. M. Rodgers; Y. Misteli; B. Smit : Molecular Simulation of the DMPC-Cholesterol Phase Diagram. Journal of Physical Chemistry B. 2010. DOI : 10.1021/jp103903s.
T. Chen; M. Chidambaram; Z. P. Lin; B. Smit; 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. Journal of Physical Chemistry B. 2010. DOI : 10.1021/jp911372j.
J. M. Rodgers; M. Webb; B. Smit : Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule. Journal of Chemical Physics. 2010. DOI : 10.1063/1.3314289.
K. Theisen; B. Smit; M. Haranczyk : Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials. Journal of Chemical Information and Modeling. 2010. DOI : 10.1021/ci900451v.
B. Smit : Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves ; From Zeolites to Porous Mof Materials - the 40th Anniversary of International Zeolite Conference, Proceedings of the 15th International Zeolite Conference; 2010. p. 121-129.
M. Yiannourakou; L. Marsella; F. de Meyer; B. Smit : Towards an understanding of membrane- mediated protein–protein interactions. Faraday Discussions of the Chemical Society. 2010. DOI : 10.1039/b902190f.
F. J. M. de Meyer; J. M. Rodgers; T. F. Willems; B. Smit : Molecular Simulation of the Effect of Cholesterol on Lipid-Mediated Protein-Protein Interactions. Biophysical Journal. 2010. DOI : 10.1016/j.bpj.2010.09.030.
D. M. D'Alessandro; B. Smit; J. R. Long : Carbon Dioxide Capture: Prospects for New Materials. Angewandte Chemie-International Edition. 2010. DOI : 10.1002/anie.201000431.
D. D'Alessandro; B. Smit; J. Long : Abscheidung von Kohlendioxid: Perspektiven für neue Materialien. Angewandte Chemie. 2010. DOI : 10.1002/ange.201000431.
J. H. Lan; D. P. Cao; W. C. Wang; 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. 2010. DOI : 10.1021/nn100962r.
S. I. Zones; J. Burton; W. Allen; T. L. M. Maesen; B. Smit et al. : Hydrocarbon conversion using molecular sieve SSZ-75. US Patent 11/756,767. 2010.
J. Krempasky; V. N. Strocov; P. Blaha; L. Patthey; M. Radovic et al. : Bulk vs. surface effects in ARPES experiment from La2/3Sr1/3MnO3 thin films. 2010. International Workshop on Strong Correlations and Angle-Resolved Photoemission Spectroscopy, Zurich, SWITZERLAND, Jul 19-24, 2009. p. 63-69. DOI : 10.1016/j.elspec.2010.05.026.
F. de Meyer; B. Smit : Effect of cholesterol on the structure of a phospholipid bilayer. Proceedings of the National Academy of Sciences. 2009. DOI : 10.1073/pnas.0809959106.
F. de Meyer; B. Smit : Comment on ``Cluster Formation of Transmembrane Proteins Due to Hydrophobic Mismatching''. Physical Review Letters. 2009. DOI : 10.1103/PhysRevLett.102.219801.
J. M. Castillo; D. Dubbeldam; T. J. H. Vlugt; B. Smit; S. Calero : Evaluation of various water models for simulation of adsorption in hydrophobic zeolites. Molecular Simulation. 2009. DOI : 10.1080/08927020902865923.
B. Liu; B. Smit : Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal-Organic Frameworks. Langmuir. 2009. DOI : 10.1021/la900823d.
T. Chen; B. Smit; A. T. Bell : Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?. The Journal of Chemical Physics. 2009. DOI : 10.1063/1.3274802.
T. J. H. Vlugt; K. Malek; B. Smit : Molecular Simulation techniques using classical force fields ; Computational Methods in Catalysis and Materials Science An Introduction for Scientists and Engineers; Weinheim: Wiley-VCH, 2009. p. 123-149.
K. Malek; T. J. H. Vlugt; B. Smit : Adsorption and Diffusion in Porous Systems ; Computational Methods in Catalysis and Materials Science An Introduction for Scientists and Engineers; Weinheim: Wiley-VCH, 2009. p. 295-320.
Q. Y. Yang; Q. Xu; B. Liu; C. L. Zhong; B. Smit : Molecular Simulation of CO2/H-2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions. Chinese Journal of Chemical Engineering. 2009. DOI : 10.1016/S1004-9541(08)60277-3.
D. P. Cao; J. H. Lan; W. C. Wang; B. Smit : Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials. Angewandte Chemie-International Edition. 2009. DOI : 10.1002/Anie.200900960.
B. Liu; Q. Y. Yang; C. Y. Xue; C. L. Zhong; B. Smit : Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks. Physical Chemistry Chemical Physics. 2008. DOI : 10.1039/b801494a.
B. Smit; T. L. M. Maesen : Towards a molecular understanding of shape selectivity. Nature. 2008. DOI : 10.1038/nature06552.
B. Liu; Q. Yang; C. Xue; C. Zhong; B. Chen et al. : Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study. Journal of Physical Chemistry C. 2008. DOI : 10.1021/jp802343n.
B. Liu; B. Smit; F. Rey; S. Valencia; S. Calero : A New United Atom Force Field for Adsorption of Alkenes in Zeolites. Journal of Physical Chemistry C. 2008. DOI : 10.1021/jp075809d.
T. L. M. Maesen; R. Krishna; J. M. van Baten; B. Smit; S. Calero et al. : Shape-selective n-alkane hydroconversion at exterior zeolite surfaces. Journal of Catalysis. 2008. DOI : 10.1016/j.jcat.2008.03.004.
B. Smit; T. L. M. Maesen : Computer Simulation of Shape Selectivity Effects ; Handbook of heterogeneous catalysis; Weinheim; Chichester: Wiley-VCH, 2008. p. 1676-1692.
B. Smit; T. L. M. Maesen : Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity. Chemical Reviews. 2008. DOI : 10.1021/cr8002642.
F. J. M. de Meyer; M. Venturoli; B. Smit : Molecular simulations of lipid-mediated protein-protein interactions. Biophysical Journal. 2008. DOI : 10.1529/biophysj.107.124164.
B. Smit : Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves. Studies in Surface Science and Catalysis. 2007. DOI : 10.1016/S0167-2991(07)80830-5.
E. Beerdsen; B. Smit : Understanding diffusion in nanoporous materials. Studies in Surface Science and Catalysis. 2007. DOI : 10.1016/S0167-2991(07)81042-1.
M. Yiannourakou; L. Marsella; F. de Meyer; B. Smit : Clustering of Proteins Embedded in Lipid Bilayers: a Monte Carlo Study. 2007. Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Paris, p. 448-454. DOI : 10.1063/1.2836108.
N. E. R. Zimmermann; S. Jakobtorweihen; E. Beerdsen; B. Smit; 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. Journal of Physical Chemistry C. 2007. DOI : 10.1021/jp0746446.
B. Liu; E. Garcia-Perez; D. Dubbeldam; B. Smit; S. Calero : Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study. Journal of Physical Chemistry C. 2007. DOI : 10.1021/jp0683521.
S. Jakobtorweihen; C. P. Lowe; F. J. Keil; 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. Journal of Chemical Physics. 2007. DOI : 10.1063/1.2753477.
E. Garcia-Perez; D. Dubbeldam; B. Liu; B. Smit; S. Calero : A computational method to characterize framework aluminum in aluminosilicates. Angewandte Chemie-International Edition. 2007. DOI : 10.1002/chin.200709002.
S. I. Zones; A. W. Burton; T. l. M. Maesen; B. Smit; E. Beerdsen : Hydrocarbon conversion using molecular sieve SSZ-75. US Patent Application 2007/0284284 . 2007.
T. L. M. Maesen; E. Beerdsen; B. Smit : Dewaxing process using zeolites MTT and GON. US Patent Application 2007/0029229 . 2007.
M. Venturoli; M. M. Sperotto; M. Kranenburg; B. Smit : Mesoscopic models of biological membranes. Physics Reports. 2006. DOI : 10.1016/j.physrep.2006.07.006.
E. Beerdsen; D. Dubbeldam; B. Smit : Understanding Diffusion in Nanoporous Materials. Physical Review Letters. 2006. DOI : 10.1103/PhysRevLett.96.044501.
T. J. Tambach; E. S. Boek; B. Smit : Molecular order and disorder of surfactants in clay nanocomposites. Physical Chemistry Chemical Physics. 2006. DOI : 10.1039/b601373b.
B. Liu; B. Smit : Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field. Physical Chemistry Chemical Physics. 2006. DOI : 10.1039/b517774j.
B. Smit; M. Kranenburg; M. M. Sperotto; M. Venturoli : Mesoscopic Simulations of Biological Membranes. Lect. Notes Phys.. 2006. DOI : 10.1007/3-540-35284-8_11.
T. J. Tambach; P. G. Bolhuis; E. J. M. Hensen; B. Smit : Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States. Langmuir. 2006. DOI : 10.1021/la051367q.
B. Liu; B. Smit : Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites. Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp064413j.
S. Jakobtorweihen; F. J. Keil; B. Smit : Temperature and Size Effects on Diffusion in Carbon Nanotubes. Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp063424+.
D. Dubbeldam; E. Beerdsen; S. Calero; B. Smit : Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials. Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp0542470.
S. Calero; M. D. Lobato; E. Garcýa-Perez; J. A. Mejias; S. Lago et al. : A Coarse-Graining Approach for the Proton Complex in Protonated Aluminosilicates. Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp060174o.
E. Beerdsen; B. Smit : Diffusion in Confinement - Agreement Between Experiments Better than Expected. Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp062867a.
E. Beerdsen; D. Dubbeldam; B. Smit : Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials. Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp0641278.
S. Jakobtorweihen; C. P. Lowe; F. J. Keil; 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. Journal of Chemical Physics. 2006. DOI : 10.1063/1.2185619.
T. L. M. Maesen; S. Calero; M. Schenk; B. Smit : Understanding cage effects in the n-alkane conversion on zeolites. Journal of Catalysis. 2006. DOI : 10.1016/j.jcat.2005.11.007.
E. Garcýa-Perez; I. M. Torrens; S. Lago; R. Krishna; B. Smit et al. : Molecular simulation of adsorption on n-alkanes in Na-MFI zeolites. Determination of empirical expressions ; Studies in Surface Science and Catalyses; Amsterdam: Elsevier, 2005. p. 1097-1104.
D. Dubbeldam; S. Calero; E. Beerdsen; B. Smit : Molecular path control in zeolite membranes. Proc. Natl. Acad. Sci. USA. 2005. DOI : 10.1073/pnas.0503908102.
S. Jakobtorweihen; M. G. Verbeek; C. P. Lowe; F. J. Keil; B. Smit : Understanding the loading dependence of self-diffusion in carbon nanotubes. Physical Review Letters. 2005. DOI : 10.1103/PhysRevLett.95.044501.
E. Beerdsen; D. Dubbeldam; B. Smit : Molecular understanding of diffusion in confinement. Physical Review Letters. 2005. DOI : 10.1103/PhysRevLett.95.164505.
J. W. Jiang; S. I. Sandler; M. Schenk; B. Smit : Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation. Physical Review B. 2005. DOI : 10.1103/PhysRevB.72.045447.
M. Schenk; B. Smit; T. L. M. Maesen; T. J. H. Vlugt : Molecular simulations of the adsorption of cycloalkanes in MFI-type silica. Physical Chemistry Chemical Physics. 2005. DOI : 10.1039/b504006j.
D. Dubbeldam; E. Beerdsen; T. J. H. Vlugt; B. Smit : Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory. Journal of Chemical Physics. 2005. DOI : 10.1063/1.1924548.
M. Kranenburg; B. Smit : Phase Behavior of Model Lipid Bilayers. J. Phys. Chem. B. 2005. DOI : 10.1021/jp0457646.
M. Venturoli; B. Smit; 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. Biophysical Journal. 2005. DOI : 10.1529/biophysj.104.050849.
E. Garcýa-Perez; I. M. Torrens; S. Lago; D. Dubbeldam; T. J. H. Vlugt et al. : Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations. Applied Surface Science. 2005. DOI : 10.1016/j.apsusc.2005.02.103.
L. Rekvig; B. Hafskjold; B. Smit : Chain Length Dependencies of the Bending Modulus of Surfactant Monolayers. Physical Review Letters. 2004. DOI : 10.1103/PhysRevLett.92.116101.
D. Dubbeldam; S. Calero; T. J. H. Vlugt; R. Krishna; T. L. M. Maesen et al. : Force field parametrization through fitting on inflection points in isotherms. Physical Review Letters. 2004. DOI : 10.1103/PhysRevLett.93.088302.
E. Beerdsen; B. Smit; D. Dubbeldam : Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems. Physical Review Letters. 2004. DOI : 10.1103/PhysRevLett.93.248301.
M. Kranenburg; J-P. Nicolas; B. Smit : Comparison of mesoscopic phospholipid–water models. Physical Chemistry Chemical Physics. 2004. DOI : 10.1039/b406433j.
M. Kranenburg; C. Laforge; B. Smit : Mesoscopic simulations of phase transitions in lipid bilayers. Physical Chemistry Chemical Physics. 2004. DOI : 10.1039/b410914g.
J. W. Jiang; S. I. Sandler; B. Smit : Capillary phase transitions of n-alkanes in a carbon nanotube. Nano Letters. 2004. DOI : 10.1021/nl034961y.
J. M. B. Ndjaka; G. Zwanenburg; B. Smit; M. Schenk : Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites. Microporous and Mesoporous Materials. 2004. DOI : 10.1016/j.micromeso.2003.12.017.
L. Rekvig; B. Hafskjold; B. Smit : Molecular simulations of surface forces and film rupture in oil/water/surfactant systems. Langmuir. 2004. DOI : 10.1021/la048071p.
T. J. Tambach; E. J. M. Hensen; B. Smit : Molecular simulations of swelling clay minerals. Journal of Physical Chemistry B. 2004. DOI : 10.1021/jp049799h.
D. Dubbeldam; T. L. M. Maesen; B. Smit : Reply to the Comment on “Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects”. Journal of Physical Chemistry B. 2004. DOI : 10.1021/jp040487o.
D. Dubbeldam; S. Calero; T. J. H. Vlugt; R. Krishna; T. L. M. Maesen et al. : United Atom Force Field for Alkanes in Nanoporous Materials. Journal of Physical Chemistry B. 2004. DOI : 10.1021/jp0376727.
L. Rekvig; B. Hafskjold; B. Smit : Simulating the effect of surfactant structure on bending moduli of monolayers. Journal of Chemical Physics. 2004. DOI : 10.1063/1.1645509.
T. L. M. Maesen; S. Calero; M. Schenk; B. Smit : Alkane hydrocracking: shape selectivity or kinetics?. Journal of Catalysis. 2004. DOI : 10.1016/j.jcat.2003.07.003.
S. Calero; M. Schenk; D. Dubbeldam; T. L. M. Maesen; B. Smit : The selectivity of n-hexane hydroconversion on MOR-, MAZ- and FAU-type zeolites. Journal of Catalysis. 2004. DOI : 10.1016/j.jcat.2004.08.019.
S. Calero; D. Dubbeldam; R. Krishna; B. Smit; T. J. H. Vlugt et al. : Understanding the Role of Sodium During Adsorption. A Force Field for Alkanes in Sodium Exchanged Faujasites. Journal of Americal Chemical Society. 2004. DOI : 10.1021/ja0476056.
M. Kranenburg; B. Smit : Simulating the effect of alcohol on the structure of a membrane. Febs Letters. 2004. DOI : 10.1016/j.febslet.2004.04.090.
B. Smit : Adsorption phenomena in microporous materials ; Computer Modelling of Microporous Materials; Amsterdam: Elsevier, 2004. p. 25-47.
M. Kranenburg; M. Vlaar; B. Smit : Simulating Induced Interdigitation in Membranes. Biophysical Journal. 2004. DOI : 10.1529/biophysj.104.045005.
T. J. Tambach; P. G. Bolhuis; B. Smit : A molecular mechanism of hysteresis in clay swelling. Angewandte Chemie-International Edition. 2004. DOI : 10.1002/anie.200353612.
C. R. A. Catlow; R. A. van Santen; B. Smit : Computer modeling of micorporous materials. Amsterdam: Elsevier, 2004.
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T. Donchev; V. Tsaneva; Z. Barber; T. Nurgaliev; L. Gravier et al. : Magnetic and electric properties of magnetron-sputtered YBCO/LSMO and LSMO/YBCO double layers. Vacuum. 2004. DOI : 10.1016/j.vacuum.2004.07.028.
D. Dubbeldam; S. Calero; T. L. M. Maesen; B. Smit : Incommensurate diffusion in confined systems. Physical Review Letters. 2003. DOI : 10.1103/PhysRevLett.90.245901.
M. Kranenburg; M. Venturoli; B. Smit : Molecular simulations of mesoscopic bilayer phases. Physical Review E. 2003. DOI : 10.1103/PhysRevE.67.060901.
L. Rekvig; M. Kranenburg; J. Vreede; B. Hafskjold; B. Smit : Investigation of surfactant efficiency using dissipative particle dynamics. Langmuir. 2003. DOI : 10.1021/la0346346.
M. Kranenburg; M. Venturoli; B. Smit : Phase behavior and induced interdigitation in bilayers studied with dissipative particle dynamics. Journal of Physical Chemistry B. 2003. DOI : 10.1021/jp035007s.
D. Dubbeldam; B. Smit : Computer simulation of incommensurate diffusion in zeolites: Understanding window effects. Journal of Physical Chemistry B. 2003. DOI : 10.1021/jp035200m.
E. Beerdsen; D. Dubbeldam; B. Smit; T. J. H. Vlugt; S. Calero : Simulating the effect of nonframework cations on the adsorption of alkanes in MFI-type zeolites. Journal of Physical Chemistry B. 2003. DOI : 10.1021/jp035229q.
M. Schenk; S. Calero; T. L. M. Maesen; T. J. H. Vlugt; L. L. van Benthem et al. : Shape selectivity through entropy. Journal of Catalysis. 2003. DOI : 10.1016/S0021-9517(03)00023-X.
J. F. M. Denayer; R. A. Ocakoglu; W. Huybrechts; B. Dejonckheere; P. Jacobs et al. : High-pressure liquid phase hydroconversion of heptane/nonane mixtures on Pt/H-Y zeolite catalyst. Journal of Catalysis. 2003. DOI : 10.1016/S0021-9517(03)00239-2.
B. Smit; R. Krishna : Simulating Adsorption of Alkanes in Zeolites ; Handbook of Zeolite Science and Technology; New York: Marcel Dekker, 2003.
L. Rekvig; M. Kranenburg; B. Hafskjold; B. Smit : Effect of surfactant structure on interfacial properties. Europhysics Letters. 2003. DOI : 10.1209/epl/i2003-00607-5.
B. Smit; R. Krishna : Molecular simulations in zeolitic process design. Chemical Engineering Science. 2003. DOI : 10.1016/S0009-2509(02)00580-8.
D. Dubbeldam; S. Calero; T. L. M. Maesen; B. Smit : Understanding the window effect in zeolite catalysis. Angewandte Chemie-International Edition. 2003. DOI : 10.1002/anie.200351110.
J. P. Nicolas; B. Smit : Molecular dynamics simulations of the surface tension of n-hexane, n-decane and n-hexadecane. Molecular Physics. 2002. DOI : 10.1080/00268970210130182.
C. M. Wijmans; B. Smit : Simulating tethered polymer layers in shear flow with the dissipative particle dynamics technique. Macromolecules. 2002. DOI : 10.1021/ma020086b.
E. J. M. Hensen; B. Smit : Why clays swell. Journal of Physical Chemistry B. 2002. DOI : 10.1021/jp0264883.
E. Beerdsen; B. Smit; S. Calero : The influence of non-framework sodium cations on the adsorption of alkanes in MFI- and MOR-type zeolites. Journal of Physical Chemistry B. 2002. DOI : 10.1021/jp026257w.
R. Krishna; B. Smit; S. Calero : Entropy effects during sorption of alkanes in zeolites. Chemical Society Reviews. 2002. DOI : 10.1039/b101267n.
R. Krishna; S. Calero; B. Smit : Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite. Chemical Engineering Journal. 2002. DOI : 10.1016/S1385-8947(01)00253-4.
M. Schenk; S. Calero; T. L. M. Maesen; L. L. Van Benthem; M. G. Verbeek et al. : Understanding Zeolite Catalysis: Inverse Shape Selectivity Revised. Angewandte Chemie International Edition. 2002. DOI : 10.1002/1521-3773(20020715)41:14<2499::AID-ANIE2499>3.0.CO;2-T.
D. Frenkel; B. Smit : Understanding Molecular Simulations: from Algorithms to Applications. San Diego: Academic Press, 2002.
T. Donchev; V. Tsaneva; T. Nurgaliev; L. Gravier; J. P. Ansermet et al. : YBCO/LSMO and LSMO/YBCO double-layer deposition by off-axis magnetron sputtering and strain effects. Vacuum. 2002. DOI : 10.1016/S0042-207X(02)00339-1.
T. J. H. Vlugt; B. Smit : On the efficient sampling of pathways in the transition path ensemble. Phys. Chem. Comm.. 2001. DOI : 10.1039/b009865p.
S. Calero; B. Smit; 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.. 2001. DOI : 10.1039/b103118j.
M. Schenk; S. L. Vidal; T. J. H. Vlugt; B. Smit; R. Krishna : Seperation of alkane isomers by exploiting entropy effects during adsorption on silicalite-1: {A CBMC} simulation study. Langmuir. 2001. DOI : 10.1021/la001189v.
T. L. M. Maesen; M. Schenk; T. J. H. Vlugt; B. Smit : Differences between MFI- and MEL-Type Zeolites in Paraffin Hydrocracking. Journal of Catalysis. 2001. DOI : 10.1006/jcat.2001.3332.
D. Schuring; A. O. Koriabkina; A. M. de Jong; B. Smit; R. A. van Santen : Adsorption and Diffusion of n-Hexane/2-Methylpentane Mixtures in Zeolite Silicalite: Experiments and Modeling. J. Phys. Chem. B. 2001. DOI : 10.1021/jp010158l.
C. M. Wijmans; B. Smit; R. D. Groot : Phase behavior of monomeric mixtures and polymer solutions with soft interaction potentials. J. Chem. Phys.. 2001. DOI : 10.1063/1.1362298.
E. J. M. Hensen; T. J. Tambach; A. Bliek; B. Smit : Adsorption isotherms of water in {Li--, Na--, and K--montmorillonite} by molecular simulation. J. Chem. Phys.. 2001. DOI : 10.1063/1.1386436.
S. Calero; B. Smit; R. Krishna : Configurational Entropy Effects during Sorption of Hexane Isomers in Silicalite. J. Catal.. 2001. DOI : 10.1006/jcat.2001.3293.
R. A. van Santen; B. Smit; B. van de Graaf : Introduction to Zeolite Theory and Modelling ; Introduction to Zeolite Science and Practice; Amsterdam: Elsevier, 2001. p. 419--466.
B. Smit; R. Krishna : Monte Carlo simulations in zeolites. Current Opinion in Solid State \& Materials Science. 2001. DOI : 10.1016/S1359-0286(01)00027-4.
R. Krishna; B. Smit : Exploiting entropy to separate alkane isomers. Chem. Inv.. 2001.
M. Schenk; B. Smit; T. J. H. Vlugt; T. L. M. Maesen : Shape selectivity in alkane hydroconversion. Angew. Chem. Int. Ed. Engl.. 2001. DOI : 10.1002/1521-3773(20010216)40:4<736::AID-ANIE7360>3.0.CO;2-T.
T. J. H. Vlugt; B. Smit : Advanced CBMC techniques ; Molecular Dynamics on Parallel Computers; Singapore: World Scientific, 2000. p. 108-119.
T. J. H. Vlugt; C. Dellago; B. Smit : Diffusion of isubutane in silicalite studied by transition path sampling. J. Chem. Phys.. 2000. DOI : 10.1063/1.1318771.
B. Smit : Book review: chemical modeling: From atoms to liquids. Chem. Eng. J.. 2000. DOI : 10.1016/S1385-8947(99)00129-1.
T. J. H. Vlugt; B. Smit; R. Krishna : Adsorption of linear and branched alkanes in ferrierite: A computational study ; Proceedings of the 12th international zeolite conference; Materials Research Society, 1999. p. 325-332.
M. Venturoli; B. Smit : Simulating the self-assembly of model membranes. PhysChemCom. 1999. DOI : 10.1039/A906472I.
S. Consta; T. J. H. Vlugt; J. W. Hoeth; B. Smit; D. Frenkel : Recoil growth algorithm for chain molecules with continuous interactions. Molecular Physics. 1999. DOI : 10.1080/00268979909482926.
T. J. H. Vlugt; R. Krishna; B. Smit : Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and their Mixtures in Silicalite. J. Phys. Chem. B. 1999. DOI : 10.1021/jp982736c.
T. L. M. Maesen; M. Schenk; T. J. H. Vlugt; J. P. de Jonge; B. Smit : The shape selectivity of paraffin hydroconversion on TON-, MTT- and AEL-type Sieves. J. Catal.. 1999. DOI : 10.1006/jcat.1999.2673.
R. Krishna; T. J. H. Vlugt; B. Smit : Influence of isotherm inflection on diffusion in silicalite. Chem. Eng. Sci.. 1999. DOI : 10.1016/S0009-2509(98)00538-7.
B. Smit : Chemie in cyberspace. Amsterdam: Amsterdam Universtiy Press, 1999.
B. Smit : Wassen in de computer. Natuur en Techniek. 1998.
T. J. H. Vlugt; M. G. Martin; B. Smit; J. I. Siepmann; R. Krishna : Improving the efficiency of the CBMC algorithm. Mol. Phys.. 1998. DOI : 10.1080/002689798167881.
W. J. M. van Well; X. Cottin; B. Smit; J. H. C. van Hooff; R. A. van Santen : Chain length effects of linear alkanes in zeolite {ferrierite} Part {II:} Molecular simulations. J. Phys. Chem. B. 1998. DOI : 10.1021/jp9803992.
W. J. M. van Well; X. Cottin; J. W. de Haan; B. Smit; G. Nivarthy et al. : Chain lenght effects of linear alkanes in zeolite {ferrierite} Part {I:} Sorption and {$^{13}$C} {NMR} experiments. J. Phys. Chem. B. 1998. DOI : 10.1021/jp980398+.
T. Maris; T. J. H. Vlugt; B. Smit : Simulation of alkane adsorption in the aluminophosphate molecular sieve \(\rm AlPO_{4}\!\!-\!\!5\). J. Phys. Chem. B. 1998. DOI : 10.1021/jp981256i.
S. M. Willemsen; T. J. H. Vlugt; H. C. J. Hoefsloot; B. Smit : Combining dissipative particle dynamics and {Monte Carlo} techniques. J. Comp. Phys.. 1998. DOI : 10.1006/jcph.1998.6099.
B. Smit; S. Karaborni; J. I. Siepmann : Erratum:``Computer simulations of vapour-liquid phase equilibria of n-alkanes'' {[J.\ Chem.\ Phys.\ 102, 2126 (1995)]}. J. Chem. Phys.. 1998. DOI : 10.1063/1.476536.
T. J. H. Vlugt; W. Zhu; F. Kapteijn; J. A. Moulijn; B. Smit et al. : Adsorption of linear and branched alkanes in the zeolite silicalite-1. J. Am. Chem. Soc.. 1998. DOI : 10.1021/ja974336t.
R. Krishna; B. Smit; T. J. H. Vlugt : Sorption-induced diffusion-selective separation of hydrocarbon isomers using silicalite. J. Phys. Chem. A. 1998. DOI : 10.1021/jp982438f.
B. Smit : Monte Carlo Simulations for Studying Complex Fluids ; Encyclopedia of Computational Chemistry; Chichester, U.K.: Wiley, 1998. p. 1742-1754.
B. Smit : Some applications of the configurational-bias Monte Carlo technique ; Classical and Quantum Dynamics in Condensed Phase Simulations; Singapore: World Scientific, 1998. p. 251-266.
W. J. M. van Well; X. Cottin; J. W. de Haan; R. A. van Santen; B. Smit : Chain lenght effects of n-alkanes in {Ferrierite}. Angew. Chem. (Int. Ed.). 1998. DOI : 10.1002/(SICI)1521-3773(19980504)37:8<1081::AID-ANIE1081>3.0.CO;2-O.
W. J. M. van Well; X. Cottin; J. W. de Haan; R. A. van Santen; B. Smit : {E}influss der {K}ettenl"{a}nge auf deren {A}dsorptionverhalten in {Ferrierit}. Angew. Chem.. 1998. DOI : 10.1002/(SICI)1521-3757(19980420)110:8<1142::AID-ANGE1142>3.0.CO;2-Q.
Z. Du; T. J. H. Vlugt; B. Smit; G. Manos : Molecular Simulation of Adsorption of Short Linear Alkanes and their Mixtures in Silicalite. AIChE Journal. 1998. DOI : 10.1002/aic.690440807.
W. J. M. van Well; J. P. Wolthuizen; B. Smit; J. H. C. van Hooff; R. A. van Santen : Commensurate freezing of hydrocarbons in silicalite ; Progress in Zeolite and Microporous Materials; Amsterdam: Elsevier, 1997. p. 2347--2354.
S. P. Bates; W. J. M. van Well; R. A. van Santen; B. Smit : Configurational-bias {Monte Carlo} calculations on n-alkane sorption in zeolites {RHO} and {FER}. Mol. Sim.. 1997. DOI : 10.1080/08927029708024159.
B. Smit; L. D. J. C. Loyens; G. L. M. M. Verbist : Simulating the Adsorption and Diffusion of Hydrocarbons in Zeolites. Faraday Discuss.. 1997. DOI : 10.1039/a701559c.
D. Frenkel; B. Smit : Understanding Molecular Simulations: Simulating Phase Coexistence. Comp. in Phys.. 1997.
S. Karaborni; B. Smit; W. Heidug; J. Urai; E. van Oort : The swelling of clays: molecular simulations of the hydration of montmorillonite. Science. 1996. DOI : 10.1126/science.271.5252.1102.
B. Smit : Molecular simulations of adsorption: from argon to long-chain paraffins. Rev. Int. Fran. Petr.. 1996. DOI : 10.2516/ogst:1996006.
B. Smit : Computational physics in industry. Physica Scripta. 1996. DOI : 10.1088/0031-8949/1996/T66/010.
B. Smit; K. Esselink; D. Frenkel : Solid-solid and liquid-solid phase equilibria for the restricted primitive model. Mol. Phys.. 1996. DOI : 10.1080/00268979600100081.
R. H. C. Janssen; E. Nies; B. Smit : Associating lattice fluids near hard and interacting walls. Langmuir. 1996. DOI : 10.1021/la9605910.
S. Karaborni; K. Esselink; B. Smit : Le ballet mol\'{e}culaire de l'huile et du savon. La Recherche. 1996.
S. P. Bates; W. J. M. van Well; R. A. van Santen; B. Smit : Location and conformation of n-alkanes in zeolites: {An} analysis of configurational-bias {Monte Carlo} calculations. J. Phys. Chem.. 1996. DOI : 10.1021/jp961386w.
S. P. Bates; W. J. M. van Well; R. A. van Santen; B. Smit : Energetics of n-alkanes in zeolites: A configurational-bias Monte Carlo investigation into pore size dependence. J. Am. Chem. Soc.. 1996. DOI : 10.1021/ja953856q.
B. Smit : Molecular simulations of fluid phase equilibria. Fluid Phase Equilibria. 1996. DOI : 10.1016/0378-3812(95)02893-5.
B. Smit : Computational physics in industry. Europhys. News. 1996.
S. Karaborni; B. Smit : Computer simulations of surfactant structures. Curr. Opin. Coll. Interf. Sci.. 1996. DOI : 10.1016/S1359-0294(96)80141-5.
D. Frenkel; B. Smit : Understanding Molecular Simulations: from Algorithms to Applications. San Diego: Academic Press, 1996.
K. Esselink; L. D. J. C. Loyens; B. Smit : Parallel Monte Carlo simulations. Phys. Rev. E. 1995. DOI : 10.1103/PhysRevE.51.1560.
B. Smit; T. L. M. Maesen : Commensurate ``freezing'' of alkanes in the channels of a zeolite. Nature. 1995. DOI : 10.1038/374039a0.
K. Esselink; P. A. J. Hilbers; S. Karaborni; J. I. Siepmann; B. Smit : Simulating complex fluids. Mol. Sim.. 1995. DOI : 10.1080/08927029508022022.
B. Smit : Grand-canonical Monte Carlo simulations of chain molecules: Adsorption isotherms of alkanes in zeolites. Mol. Phys.. 1995. DOI : 10.1080/0026897950010101.
L. F. Rull; G. Jackson; B. Smit : The condition of microscopic reversibility in the {Gibbs-ensemble} {Monte Carlo} simulations of phase equilibria. Mol. Phys.. 1995. DOI : 10.1080/00268979500101231.
L. D. J. C. Loyens; B. Smit; K. Esselink : Parallel {Gibbs}-ensemble simulations. Mol. Phys.. 1995. DOI : 10.1080/00268979500101921.
B. Smit : Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite. J. Phys. Chem.. 1995. DOI : 10.1021/j100015a050.
M. E. van Leeuwen; B. Smit : Molecular simulations of the vapour-liquid coexistence curve of methanol. J. Phys. Chem.. 1995. DOI : 10.1021/j100007a006.
B. Smit; S. Karaborni; J. I. Siepmann : Computer simulations of vapour-liquid phase equilibria of n-alkanes. J. Chem. Phys.. 1995. DOI : 10.1063/1.469563.
B. Smit : Molecular simulations of thermodynamic properties: from argon to long-chain paraffins. Ind. Eng. Chem. Res.. 1995. DOI : 10.1021/ie00039a003.
W. J. M. van Well; J. P. Wolthuizen; B. Smit; J. H. C. van Hooff; R. A. van Santen : Commensurate freezing of n-alkanes in silicalite. Angew. Chem. (Int. Ed.). 1995. DOI : 10.1002/anie.199525431.
W. J. M. van Well; J. P. Wolthuizen; B. Smit; J. H. C. van Hooff; R. A. van Santen : Kommensurate Einfrieren von n-Alkanen im Silicalit. Angew. Chem.. 1995. DOI : 10.1002/ange.19951072234.
B. Smit; J. I. Siepmann : Simulating the adsorption of alkanes in zeolites. Science. 1994. DOI : 10.1126/science.264.5162.1118.
S. Karaborni; K. Esselink; P. A. J. Hilbers; B. Smit; J. Karthauser et al. : Simulating the self-assembly of gemini surfactants. Science. 1994. DOI : 10.1126/science.266.5183.254.
N. M. van Os; B. Smit; S. Karaborni : Models of micelle formation. Recl. Trav. Chim. Pays-Bas. 1994. DOI : 10.1002/recl.19941130404.
B. Smit; S. Karaborni; J. I. Siepmann : Free energies and phase equilibria of chain molecules. Macromol. Symp.. 1994.
S. Karaborni; K. Esselink; P. A. J. Hilbers; B. Smit : Simulating surfactant self-assembly. J. Phys.: Condens. Matter. 1994. DOI : 10.1088/0953-8984/6/23A/058.
B. Smit; J. I. Siepmann : Computer simulations of the energetics and siting of n-alkanes in zeolites. J. Phys. Chem.. 1994. DOI : 10.1021/j100085a027.
K. Esselink; P. A. J. Hilbers; N. M. van Os; B. Smit; S. Karaborni : Molecular dynamics simulations of model oil/water/surfactant systems. Coll. and Surfaces A. 1994. DOI : 10.1016/0927-7757(94)02877-X.
B. Smit; P. A. J. Hilbers; K. Esselink : Computer simulations of simple oil/water/surfactant systems. Tenside Surf. Det.. 1993.
M. E. van Leeuwen; B. Smit : What makes a polar fluid a liquid?. Phys. Rev. Lett.. 1993. DOI : 10.1103/PhysRevLett.71.3991.
J. I. Siepmann; S. Karaborni; B. Smit : Simulating the critical properties of complex fluids. Nature. 1993. DOI : 10.1038/365330a0.
M. E. van Leeuwen; B. Smit; E. M. Hendriks : Vapour-liquid equilibria of Stockmayer fluids: computer simulations and perturbation theory. Mol. Phys.. 1993. DOI : 10.1080/00268979300100231.
B. Smit; K. Esselink; P. A. J. Hilbers; N. M. van Os; I. Szleifer : Computer simulations of surfactant self-assembly. Langmuir. 1993. DOI : 10.1021/la00025a003.
K. Esselink; B. Smit; P. A. J. Hilbers : Efficient parallel implementation of molecular dynamics on a toroidal network: Part I Parallelizing Strategy. J. Comp. Phys.. 1993. DOI : 10.1006/jcph.1993.1094.
J. I. Siepmann; S. Karaborni; B. Smit : Vapor-liquid equilibria of model alkanes. J. Am. Chem. Soc.. 1993. DOI : 10.1021/ja00067a088.
B. Smit; P. A. J. Hilbers; K. Esselink : Computer simulations of surfactant self assembly. Int. J. of Mod. Phys C. 1993. DOI : 10.1142/S0129183193000422.
B. Smit : Computer simulations of surfactants ; Computer simulation in Chemical Physics; Dordrecht: Kluwer, 1993. p. 461-472.
B. Smit : Computer simulations in the {Gibbs} ensemble ; Computer simulation in Chemical Physics; Dordrecht: Kluwer, 1993. p. 173-209.
N. Van Os; L. Rupert; B. Smit; P. Hilbers; K. Esselink et al. : Surfactant adsorption at liquid/liquid interfaces Comparison of experimental results with self-consistent field lattice calculations and molecular dynamics simulations. Colloids and Surfaces A: Physicochemical and Engineering Aspects. 1993. DOI : 10.1016/0927-7757(93)80249-E.
B. Smit; P. A. J. Hilbers; K. Esselink : Computer simulations of surfactants at a liquid/liquid interface ; Structure and Dynamics of Strongly Interacting Colloids and Supramolecular Aggregates in Solution; Dordrecht: Kluwer Academic, 1992. p. 519-533.
B. Smit; G. C. A. M. Mooij; D. Frenkel : Comment on ``Determination of the chemical potential of polymeric systems from Monte Carlo simulations''. Phys. Rev. Lett.. 1992. DOI : 10.1103/PhysRevLett.68.3657.
D. Frenkel; B. Smit : Unexpected length dependence of the solubility of chain molecules. Mol. Phys.. 1992. DOI : 10.1080/00268979200100761.
B. Smit; T. Hauschild; J. M. Prausnitz : Effect of a density-dependent potential on the phase behavior of fluids. Mol. Phys.. 1992. DOI : 10.1080/00268979200102971.
G. C. A. M. Mooij; D. Frenkel; B. Smit : Direct simulation of phase equilibria of chain molecules. J. Phys.: Condens. Matter. 1992. DOI : 10.1088/0953-8984/4/16/001.
D. Frenkel; G. C. A. M. Mooij; B. Smit : Novel scheme to study structural and thermal properties of continuously deformable molecules. J. Phys.: Condens. Matter. 1992. DOI : 10.1088/0953-8984/4/12/006.
D. Wu; D. Chandler; B. Smit : Electrostatic analogy for surfactant assemblies. J. Phys. Chem.. 1992. DOI : 10.1021/j100189a030.
B. Smit : Phase diagrams of Lennard-Jones fluids. J. Chem. Phys.. 1992. DOI : 10.1063/1.462271.
G. C. A. M. Mooij; S. W. de Leeuw; B. Smit; C. P. Williams : Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures of Stockmayer and polarizable Lennard-Jones fluids. J. Chem. Phys.. 1992. DOI : 10.1063/1.463833.
A. G. Schlijper; B. Smit : A simple theory of weakly inhomogeneous fluids. Fluid Phase Equilibria. 1992. DOI : 10.1016/0378-3812(92)85074-I.
B. Smit : Surfactants can be modelled: dynamical processes in micelles reproduced. Europhys. News. 1992.
B. Smit; D. Frenkel : Vapour-liquid equilibria of the hard-core Yukawa fluid. Mol. Phys.. 1991. DOI : 10.1080/00268979100102031.
B. Smit; P. A. J. Hilbers; K. Esselink; L. A. M. Rupert; N. M. van Os et al. : Structure of a water/oil interface in the presence of micelles: A computer simulation study. J. Phys. Chem.. 1991. DOI : 10.1021/j100169a052.
A. K. Nowak; C. J. J. den Ouden; S. D. Pickett; B. Smit; A. K. Cheetham et al. : The mobility of adsorbed species in zeolites: Methane, ethane and propane diffusivities. J. Phys. Chem.. 1991. DOI : 10.1021/j100155a067.
B. Smit; D. Frenkel : Vapour-liquid equilibria of the two dimensional Lennard-Jones fluid(s). J. Chem. Phys.. 1991. DOI : 10.1063/1.460477.
R. A. van Santen; D. P. de Bruyn; C. J. J. den Ouden; B. Smit : Introduction to Zeolite Theory and Modelling ; Introduction to Zeolite Science and Practice; Amsterdam: Elsevier, 1991. p. 317-358.
A. G. Schlijper; A. R. D. van Bergen; B. Smit : A new local states method for the calculation of free energies in {Monte Carlo} simulations of lattice models. Phys. Rev. A. 1990. DOI : 10.1103/PhysRevA.41.1175.
B. Smit; P. A. J. Hilbers; K. Esselink; L. A. M. Rupert; N. M. van Os et al. : The structure of the water/oil interface in the presence of micelles. Nature. 1990. DOI : 10.1038/348624a0.
G. Mooij; S. W. De Leeuw; C. P. Williams; B. Smit : Free energy computations of mixtures of Stockmayer and polerizable Lennard-Jones fluids. Mol. Phys.. 1990. DOI : 10.1080/00268979000102211.
S. D. Pickett; A. K. Nowak; J. M. Thomas; B. K. Peterson; J. F. Swift et al. : The mobility of adsorbed species in zeolites: A molecular dynamics simulation of xenon in silicalite. J. Phys. Chem.. 1990. DOI : 10.1021/j100367a010.
S. W. de Leeuw; B. Smit; C. P. Williams : Molecular dynamics studies of polar/nonpolar fluid mixtures: I. Mixtures of Lennard-Jones and Stockmayer fluids. J. Chem. Phys.. 1990. DOI : 10.1063/1.458909.
B. Smit; C. P. Williams : Vapour-liquid equilibria for quadrupolar Lennard-Jones fluids. J. Phys.: Condens. Matter. 1990. DOI : 10.1088/0953-8984/2/18/025.
B. Smit; A. G. Schlijper; L. A. M. Rupert; N. M. van Os : Effects of chain length of surfactants on the interfacial tension: Molecular dynamics simulations and experiments. J. Phys. Chem.. 1990. DOI : 10.1021/j100381a003.
A. de Kuiper; B. Smit; J. A. Schouten; 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.. 1990. DOI : 10.1209/0295-5075/13/8/002.
B. SmitComputer Simulation of Phase Coexistence: from Atoms to Surfactants. Utrecht, The Netherlands: Utrecht University, 1990.
B. Smit; C. J. J. den Ouden : Monte-Carlo-simulaties van de adsorptie van methaan in zeolieten. Ned. Tijdschrift voor Natuurkunde. 1989.
C. J. J. den Ouden; B. Smit; A. F. H. Wielers; R. A. Jackson; A. K. Nowak : Computer simulations in zeolite catalysis research. Molec. Sim.. 1989. DOI : 10.1080/08927028908021969.
B. Smit; C. P. Williams; E. M. Hendriks; S. W. de Leeuw : Vapour-liquid equilibria for Stockmayer fluids. Mol. Phys.. 1989. DOI : 10.1080/00268978900102531.
B. Smit; P. de Smedt; D. Frenkel : Computer simulations in the Gibbs ensemble. Mol. Phys.. 1989. DOI : 10.1080/00268978900102641.
B. Smit; D. Frenkel : Calculation of the chemical potential in the Gibbs ensemble. Mol. Phys.. 1989. DOI : 10.1080/00268978900102651.
B. Smit; K. R. Cox; 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.. 1989. DOI : 10.1080/00268978900100051.
B. Smit; D. Frenkel : Explicit expression for finite size corrections to the chemical potential. J. Phys.: Condens. Matt.. 1989. DOI : 10.1088/0953-8984/1/44/035.
A. G. Schlijper; B. Smit : Two-sided bound on the free energy from local states in Monte Carlo simulations. J. of Stat. Phys.. 1989. DOI : 10.1007/BF01044436.
S. W. de Leeuw; C. P. Williams; B. Smit : Local compositions and thermodynamics of polar/non-polar mixtures. Fluid Phase Equilibria. 1989. DOI : 10.1016/0378-3812(89)80196-7.
B. Smit : Molecular dynamics simulations of amphiphilic molecules at a liquid-liquid interface. Phys. Rev. A. 1988. DOI : 10.1103/PhysRevA.37.3431.
S. W. de Leeuw; C. P. Williams; B. Smit : Evidence of phase separation in mixture of Lennard-Jones and Stockmayer fluids. Mol. Phys.. 1988. DOI : 10.1080/00268978800101771.
B. Smit; C. J. J. den Ouden : Monte Carlo simulations on the relation between the structure and properties of zeolites: The adsorption of small hydrocarbons. J. Phys. Chem.. 1988. DOI : 10.1021/j100337a004.
B. Smit; A. van der Put; C. J. Peters; J. de Swaan Arons; J. P. J. Michels : Influence of the density of the solvent on the static and dynamic properties of star polymers. J. Chem. Phys.. 1988. DOI : 10.1063/1.453932.
B. Smit; 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. 1988. DOI : 10.1016/0378-3812(88)87005-5.
B. Smit; 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. 1988. DOI : 10.1016/0378-3812(88)87004-3.
B. Smit; A. van der Put; C. J. Peters; J. de Swaan Arons; J. P. J. Michels : Influence of the density of the solvent on the static and dynamic properties of star polymers. Chem. Phys. Lett.. 1988. DOI : 10.1016/0009-2614(88)87314-7.