LSMO Publications

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Capturing chemical intuition in synthesis of metal-organic frameworks

S. M. Moosavi; A. Chidambaram; L. Talirz; M. Haranczyk; K. C. Stylianou et al. 

Nature Communications. 2019-02-01. DOI : 10.1038/s41467-019-08483-9.
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Incarceration of Iodine in a Pyrene-Based Metal-Organic Framework

A. Gladysiak; T. N. Nguyen; M. Spodaryk; J-H. Lee; J. B. Neaton et al. 

Chemistry-A European Journal. 2019-01-07. DOI : 10.1002/chem.201805073.
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Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

D. Ongari; P. G. Boyd; O. Kadioglu; A. K. Mace; S. Keskin et al. 

Journal Of Chemical Theory And Computation. 2019-01-01. DOI : 10.1021/acs.jctc.8b00669.
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Photoluminescent, upconversion luminescent and nonlinear optical metal-organic frameworks: From fundamental photophysics to potential applications

T. N. Nguyen; F. M. Ebrahim; K. C. Stylianou 

2018-12-15.
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Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

M. Witman; N. A. Mahynski; B. Smit 

Journal Of Chemical Theory And Computation. 2018-12-01. DOI : 10.1021/acs.jctc.8b00534.
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Biporous Metal-Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility

A. Gladysiak; K. S. Deeg; I. Doygaliuk; A. Chidambaram; K. Ordiz et al. 

Acs Applied Materials & Interfaces. 2018-10-24. DOI : 10.1021/acsami.8b13362.
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Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles

S. Kampouri; T. N. Nguyen; C. P. Ireland; B. Valizadeh; F. M. Ebrahim et al. 

Journal of Materials Chemistry. 2018-10-18. DOI : 10.1039/C7TA10225A.
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Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited

E. Braun; S. M. Moosavi; B. Smit 

Journal Of Chemical Theory And Computation. 2018-10-01. DOI : 10.1021/acs.jctc.8b00446.
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Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal–Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts

T. N. Nguyen; S. Kampouri; B. Valizadeh; W. Luo; D. Ongari et al. 

ACS Applied Materials & Interfaces. 2018-09-12. DOI : 10.1021/acsami.8b10010.
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Towards an experimentally-accessible library of carbon schwarzites via zeolite-templating

E. Braun; Y. Lee; M. Moosavi; S. Barthel; R. Mercado et al. 

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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Anomalous effects of velocity rescaling algorithms: The flying ice cube effect revisted

E. Braun; M. Moosavi; B. Smit 

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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Electronic metal–organic framework sensors

A. Chidambaram; K. C. Stylianou 

2018-03-05.
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Mixed-phase MOF-derived Titanium Dioxide for Photocatalytic Hydrogen Evolution: The Impact of the Templated Morphology

S. Kampouri; C. P. Ireland; B. Valizadeh; E. Oveisi; P. A. Schouwink et al. 

ACS Applied Energy Materials. 2018. DOI : 10.1021/acsaem.8b01445.
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Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn-2(dobpdc)

A. Forse; M. Gonzalez; R. Siegelman; V. Witherspoon; S. Jawahery et al. 

Journal of the American Chemical Society. 2018. DOI : 10.1021/jacs.7b09453.
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Toward GW Calculations on Thousands of Atoms

J. Wilhelm; D. Golze; L. Talirz; J. Hutter; C. Pignedoli 

JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. DOI : 10.1021/acs.jpclett.7b02740.
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Text Mining Metal-Organic Framework Papers

S. Park; B. Kim; S. Choi; P. Boyd; B. Smit et al. 

JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2018. DOI : 10.1021/acs.jcim.7b00608.
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Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal-Organic Frameworks

A. Gladysiak; T. Nguyen; S. Anderson; P. Boyd; R. Palgrave et al. 

Inorganic Chemistry. 2018. DOI : 10.1021/acs.inorgchem.7b02761.
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Shape engineering of metal-organic frameworks

B. Valizadeh; T. Nguyen; K. Stylianou 

POLYHEDRON. 2018. DOI : 10.1016/j.poly.2018.01.004.
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Porous Metal-Organic [email protected] Beads for Iodine Capture and Recovery Using a Gas-Sparged Column

B. Valizadeh; T. Nguyen; B. Smit; K. Stylianou 

ADVANCED FUNCTIONAL MATERIALS. 2018. DOI : 10.1002/adfm.201801596.
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Lanthanide-based near-infrared emitting metal-organic frameworks with tunable excitation wavelengths and high quantum yields

T. Nguyen; G. Capano; A. Gladysiak; F. Ebrahim; S. Eliseeva et al. 

Chemical Communications. 2018. DOI : 10.1039/c8cc01294f.

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

R. Mercado; R. Fu; A. Yakutovich; L. Talirz; M. Haranczyk et al. 

CHEMISTRY OF MATERIALS. 2018. DOI : 10.1021/acs.chemmater.8b01425.

Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids

S. Moosavi; P. Boyd; L. Sarkisov; B. Smit 

ACS CENTRAL SCIENCE. 2018. DOI : 10.1021/acscentsci.8b00157.

High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites

Y. Lee; S. D. Barthel; P. Dłotko; S. M. Moosavi; K. Hess et al. 

Journal of Chemical Theory and Computation. 2018. DOI : 10.1021/acs.jctc.8b00253.

Generating carbon schwarzites via zeolite-templating

E. Braun; Y. Lee; S. Moosavi; S. Barthel; R. Mercado et al. 

roceedings of the National Academy of Sciences of the United States of America. 2018. DOI : 10.1073/pnas.1805062115.

Electronic metal-organic framework sensors

A. Chidambaram; K. Stylianou 

INORGANIC CHEMISTRY FRONTIERS. 2018. DOI : 10.1039/c7qi00815e.

Distinguishing Metal-Organic Frameworks

S. Barthel; E. Alexandrov; D. Proserpio; B. Smit 

CRYSTAL GROWTH AND DESIGN. 2018. DOI : 10.1021/acs.cgd.7b01663.
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Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

M. Witman; S. Ling; P. Boyd; S. Barthel; M. Haranczyk et al. 

ACS CENTRAL SCIENCE. 2018. DOI : 10.1021/acscentsci.7b00555.

Carbon capture and storage (CCS): the way forward

M. Bui; C. Adjiman; A. Bardow; E. Anthony; A. Boston et al. 

ENERGY AND ENVIRONMENTAL SCIENCE. 2018. DOI : 10.1039/c7ee02342a.

Formation pathways of metal–organic frameworks proceeding through partial dissolution of the metastable phase

S. L. Anderson; A. Gladysiak; P. G. Boyd; C. P. Ireland; P. Miéville et al. 

CrystEngComm. 2017. DOI : 10.1039/C7CE00589J.

Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction

G. Bauer; D. Ongari; X. Xu; D. Tiana; B. Smit et al. 

Journal Of The American Chemical Society. 2017. DOI : 10.1021/jacs.7b10928.

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

D. Ongari; P. G. Boyd; S. Barthel; M. Witman; M. Haranczyk et al. 

Langmuir. 2017. DOI : 10.1021/acs.langmuir.7b01682.

A Recyclable Metal-Organic Framework as a Dual Detector and Adsorbent for Ammonia

A. Gladysiak; T. N. Nguyen; J. A. R. Navarro; M. J. Rosseinsky; K. C. Stylianou 

Chemistry-A European Journal. 2017. DOI : 10.1002/chem.201703510.

Biologically derived metal organic frameworks

S. L. Anderson; K. C. Stylianou 

2017.

Uncovering the Local Magnesium Environment in the Metal-Organic Framework Mg-2(dobpdc) Using Mg-25 NMR Spectroscopy

J. Xu; E. S. M. Blaakrneer; A. S. Lipton; T. M. Mcdonald; Y. M. Liu et al. 

Journal Of Physical Chemistry C. 2017. DOI : 10.1021/acs.jpcc.7b07809.

On chirality of toroidal embeddings of polyhedral graphs

S. Barthel 

Journal Of Knot Theory And Its Ramifications. 2017. DOI : 10.1142/S021821651750050X.

Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations

V. J. Witherspoon; L. M. Yu; S. Jawahery; E. Braun; S. M. Moosavi et al. 

Journal Of Physical Chemistry C. 2017. DOI : 10.1021/acs.jpcc.7b03181.

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

D. Ongari; D. Tiana; S. J. Stoneburner; L. Gagliardi; B. Smit 

Journal Of Physical Chemistry C. 2017. DOI : 10.1021/acs.jpcc.7b02302.

Introduction: Carbon Capture and Separation

J. G. Vitillo; B. Smit; L. Gagliardi 

Chemical Reviews. 2017. DOI : 10.1021/acs.chemrev.7b00403.

Computational development of the nanoporous materials genome

P. G. Boyd; Y. Lee; B. Smit 

2017.

Xenon Recovery at Room Temperature using Metal-Organic Frameworks

S. K. Elsaidi; D. Ongari; W. Xu; M. H. Mohamed; M. Haranczyk et al. 

Chemistry-A European Journal. 2017. DOI : 10.1002/chem.201702668.

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

B. Vlaisavljevich; J. Huck; Z. Hulvey; K. Lee; J. A. Mason et al. 

Journal Of Physical Chemistry A. 2017. DOI : 10.1021/acs.jpca.7b00076.

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Y. M. Lin; B. Smit 

Acs Catalysis. 2017. DOI : 10.1021/acscatal.7b00712.

Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Bronsted Protons in Zeolites at High Temperature

A. Janda; B. Vlaisavljevich; B. Smit; L-C. Lin; A. T. Bell 

Journal Of Physical Chemistry C. 2017. DOI : 10.1021/acs.jpcc.6b09703.

High-throughput computational screening of nanoporous adsorbents for CO2 capture from natural gas

E. Braun; A. F. Zurhelle; W. Thijssen; S. K. Schnell; L-C. Lin et al. 

Molecular Systems Design & Engineering. 2016. DOI : 10.1039/c6me00043f.

Cutting the cost of carbon capture: a case for carbon capture and utilization

L. Joos; J. M. Huck; V. Van Speybroeck; B. Smit 

Faraday Discussions. 2016. DOI : 10.1039/c6fd00031b.

Carbon Capture and Storage: introductory lecture

B. Smit 

Faraday Discussions. 2016. DOI : 10.1039/c6fd00148c.

Controlled creation and displacement of charged domain walls in ferroelectric thin films

L. Feigl; T. Sluka; L. J. Mcgilly; A. Crassous; C. S. Sandu et al. 

Scientific Reports. 2016. DOI : 10.1038/srep31323.

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

M. Witman; S. Ling; S. Anderson; L. Tong; K. C. Stylianou et al. 

Chemical Science. 2016. DOI : 10.1039/c6sc01477a.

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

G. W. Mann; K. Lee; M. Cococcioni; B. Smit; J. B. Neaton 

Journal Of Chemical Physics. 2016. DOI : 10.1063/1.4947240.

Pre-transition effects mediate forces of assembly between transmembrane proteins

S. Katira; K. K. Mandadapu; S. Vaikuntanathan; B. Smit; D. Chandler 

Elife. 2016. DOI : 10.7554/eLife.13150.

Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane

A. Janda; B. Vlaisavljevich; L-C. Lin; B. Smit; A. T. Bell 

Journal Of The American Chemical Society. 2016. DOI : 10.1021/jacs.5b11355.

pyIAST: Ideal adsorbed solution theory (IAST) Python package

C. M. Simon; B. Smit; M. Haranczyk 

Computer Physics Communications. 2016. DOI : 10.1016/j.cpc.2015.11.016.

Nanoporous Materials Can Tune the Critical Point of a Pure Substance

E. Braun; J. J. Chen; S. K. Schnell; L-C. Lin; J. A. Reimer et al. 

Angewandte Chemie-International Edition. 2015. DOI : 10.1002/anie.201506865.
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Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

J. S. Lee; B. Vlaisavljevich; D. K. Britt; C. M. Brown; M. Haranczyk et al. 

Advanced Materials. 2015. DOI : 10.1002/adma.201500966.

Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

Z. Xiang; R. Mercado; J. M. Huck; H. Wang; Z. Guo et al. 

Journal Of The American Chemical Society. 2015. DOI : 10.1021/jacs.5b06266.

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Bronsted Acid Sites in Zeolites

A. Janda; B. Vlaisavljevich; L-C. Lin; S. M. Sharada; B. Smit et al. 

Journal Of Physical Chemistry C. 2015. DOI : 10.1021/acs.jpcc.5b01715.

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

C. M. Simon; R. Mercado; S. K. Schnell; B. Smit; M. Haranczyk 

Chemistry Of Materials. 2015. DOI : 10.1021/acs.chemmater.5b01475.

Screening Materials Relevant for Energy Technologies

B. Smit 

Chimia. 2015. DOI : 10.2533/chimia.2015.248.

Energypolis: Chemistry for Energy

B. Smit 

Chimia. 2015. 

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

L. Joos; K. Lejaeghere; J. M. Huck; V. Van Speybroeck; B. Smit 

Energy & Environmental Science. 2015. DOI : 10.1039/c5ee01690h.

CO2 induced phase transitions in diamine-appended metal-organic frameworks

B. Vlaisavljevich; S. O. Odoh; S. K. Schnell; A. L. Dzubak; K. Lee et al. 

Chemical Science. 2015. DOI : 10.1039/c5sc01828e.

Critical Factors Driving the High Volumetric Uptake of Methane in Cu-3(btc)(2)

Z. Hulvey; B. Vlaisavljevich; J. A. Mason; E. Tsivion; T. P. Dougherty et al. 

Journal Of The American Chemical Society. 2015. DOI : 10.1021/jacs.5b06657.

In Silico Discovery of High Deliverable Capacity Metal Organic Frameworks

Y. Bao; R. L. Martin; C. M. Simon; M. Haranczyk; B. Smit et al. 

Journal Of Physical Chemistry C. 2015. DOI : 10.1021/jp5123486.

The materials genome in action: identifying the performance limits for methane storage

C. M. Simon; J. Kim; D. A. Gomez-Gualdron; J. S. Camp; Y. G. Chung et al. 

Energy & Environmental Science. 2015. DOI : 10.1039/c4ee03515a.

PSII-LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation

C-K. Lee; C-W. Pao; B. Smit 

Journal Of Physical Chemistry B. 2015. DOI : 10.1021/jp511277c.

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

K. Lee; J. D. Howe; L-C. Lin; B. Smit; J. B. Neaton 

Chemistry Of Materials. 2015. DOI : 10.1021/cm502760q.

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

T. M. Mcdonald; J. A. Mason; X. Kong; E. D. Bloch; D. Gygi et al. 

Nature. 2015. DOI : 10.1038/nature14327.

Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations

E. D. Bloch; M. R. Hudson; J. A. Mason; S. Chavan; V. Crocella et al. 

Journal of the American Chemical Society. 2014. DOI : 10.1021/ja505318p.

Toward a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps

F. Yan; M. Lartey; K. Jariwala; S. Bowser; K. Damodaran et al. 

Journal Of Physical Chemistry B. 2014. DOI : 10.1021/jp506972w.

Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks

D. Feng; K. Wang; Z. Wei; Y-P. Chen; C. M. Simon et al. 

Nature Communications. 2014. DOI : 10.1038/ncomms6723.

A hybrid absorption-adsorption method to efficiently capture carbon

H. Liu; B. Liu; L-C. Lin; G. Chen; Y. Wu et al. 

Nature Communications. 2014. DOI : 10.1038/ncomms6147.

In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

R. L. Martin; C. M. Simon; B. Medasani; D. K. Britt; B. Smit et al. 

Journal Of Physical Chemistry C. 2014. DOI : 10.1021/jp507152j.

Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M-2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

W. L. Queen; M. R. Hudson; E. D. Bloch; J. A. Mason; M. I. Gonzalez et al. 

Chemical Science. 2014. DOI : 10.1039/c4sc02064b.

Evaluating different classes of porous materials for carbon capture

J. M. Huck; L-C. Lin; A. H. Berger; M. N. Shahrak; R. L. Martin et al. 

Energy & Environmental Science. 2014. DOI : 10.1039/c4ee02636e.

Optimizing nanoporous materials for gas storage

C. M. Simon; J. Kim; L. C. Lin; R. L. Martin; M. Haranczyk et al. 

Physical Chemistry Chemical Physics. 2014. DOI : 10.1039/c3cp55039g.

Redox chemistry and metal–insulator transitions intertwined in a nano-porous material

S. N. Maximoff; B. Smit 

Nature Communications. 2014. DOI : 10.1038/ncomms5032.

On the Flexibility of Metal-Organic Frameworks

L. Sarkisov; R. L. Martin; M. Haranczyk; B. Smit 

Journal of the American Chemical Society. 2014. DOI : 10.1021/ja411673b.

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

R. L. Martin; C. M. Simon; B. Smit; M. Haranczyk 

Journal of the American Chemical Society. 2014. DOI : 10.1021/ja4123939.

Design of a Metal-Organic Framework with Enhanced Back Bonding for Separation of N-2 and CH4

K. Lee; W. C. Isley; A. L. Dzubak; P. Verma; S. J. Stoneburner et al. 

Journal of the American Chemical Society. 2014. DOI : 10.1021/ja4102979.

Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites

R. Poloni; K. Lee; R. F. Berger; B. Smit; J. B. Neaton 

Journal of Physical Chemistry Letters. 2014. DOI : 10.1021/jz500202x.

Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations

J. Kim; L. C. Lin; K. Lee; J. B. Neaton; B. Smit 

Journal of Physical Chemistry C. 2014. DOI : 10.1021/jp412368m.

CO2 Adsorption in Fe-2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

J. Borycz; L. C. Lin; E. D. Bloch; J. Kim; A. L. Dzubak et al. 

Journal of Physical Chemistry C. 2014. DOI : 10.1021/jp500313j.

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

L. C. Lin; K. Lee; L. Gagliardi; J. B. Neaton; B. Smit 

Journal of Chemical Theory and Computation. 2014. DOI : 10.1021/ct500094w.

Small scale membrane mechanics

P. Rangamani; A. Benjamini; A. Agrawal; B. Smit; D. Steigmann et al. 

Biomechanics and Modeling in Mechanobiology. 2014. DOI : 10.1007/s10237-013-0528-6.

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases

W. Z. Sun; L. C. Lin; X. Peng; B. Smit 

Aiche Journal. 2014. DOI : 10.1002/aic.14467.

Lipid mediated packing of transmembrane helices - a dissipative particle dynamics study

A. Benjamini; B. Smit 

Soft Matter. 2013. DOI : 10.1039/c2sm27165f.

Mapping of Functional Groups in Metal-Organic Frameworks

X. Q. Kong; H. X. Deng; F. Y. Yan; J. Kim; J. A. Swisher et al. 

Science. 2013. DOI : 10.1126/science.1238339.

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

F. Yan; M. Lartey; K. Damodaran; E. Albenze; R. L. Thompson et al. 

Physical Chemistry Chemical Physics. 2013. DOI : 10.1039/C3CP43923B.

Methane storage capabilities of diamond analogues

M. Haranczyk; L. C. Lin; K. Lee; R. L. Martin; J. B. Neaton et al. 

Physical Chemistry Chemical Physics. 2013. DOI : 10.1039/c3cp53814a.

New materials for methane capture from dilute and medium-concentration sources

J. Kim; A. Maiti; L-C. Lin; J. K. Stolaroff; B. Smit et al. 

Nat Commun. 2013. DOI : 10.1038/ncomms2697.

Molecular Simulation Study of the Competitive Adsorption of H2O and CO2 in Zeolite 13X

L. Joos; J. A. Swisher; B. Smit 

Langmuir. 2013. DOI : 10.1021/la403824g.

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework

N. Planas; A. L. Dzubak; R. Poloni; L-C. Lin; A. McManus et al. 

Journal of the American Chemical Society. 2013. DOI : 10.1021/ja4004766.

Large-scale Screening of Zeolite Structures for CO2 Membrane Separations

J. Kim; M. Abouelnasr; L-C. Lin; B. Smit 

Journal of the American Chemical Society. 2013. DOI : 10.1021/ja400267g.

Probing Adsorption Interactions in Metal-Organic Frameworks using X-ray Spectroscopy

W. S. Drisdell; R. Poloni; T. M. McDonald; J. R. Long; B. Smit et al. 

Journal of the American Chemical Society. 2013. DOI : 10.1021/ja408972f.

Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks

R. L. Martin; M. N. Shahrak; J. A. Swisher; C. M. Simon; J. P. Sculley et al. 

Journal of Physical Chemistry C. 2013. DOI : 10.1021/jp406918d.

Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules

R. L. Martin; L-C. Lin; K. Jariwala; B. Smit; M. Haranczyk 

The Journal of Physical Chemistry C. 2013. DOI : 10.1021/jp401920y.

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53

A. Ghysels; L. Vanduyfhuys; M. Vandichel; M. Waroquier; V. Van Speybroeck et al. 

Journal of Physical Chemistry C. 2013. DOI : 10.1021/jp311601q.

At Berkeley, we recycle everything but CO2

B. Smit 

Greenhouse Gases-Science and Technology. 2013. DOI : 10.1002/ghg.1352.

Understanding CO2 Dynamics in Metal–Organic Frameworks with Open Metal Sites

L-C. Lin; J. Kim; X. Kong; E. Scott; T. M. McDonald et al. 

Angewandte Chemie International Edition. 2013. DOI : 10.1002/anie.201300446.

Evaluating mixture adsorption models using molecular simulation

J. A. Swisher; L. C. Lin; J. Kim; B. Smit 

Aiche Journal. 2013. DOI : 10.1002/aic.14058.

Time-resolved optical response of all-oxide YBa2Cu3O7/La0.7Sr0.3MnO3 proximitized bilayers

L. Parlato; R. Arpaia; C. De Lisio; F. M. Granozio; G. P. Pepe et al. 

Physical Review B. 2013. DOI : 10.1103/PhysRevB.87.134514.

Nanofabricated Devices based on Intrinsically Layered Correlated Electron Materials

A. Alahgholipour Omrani / H. Rønnow; A. Kis (Dir.)  

Lausanne: EPFL, 2013. DOI : 10.5075/epfl-thesis-5682.

Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases

M. K. F. Abouelnasr; B. Smit 

Physical Chemistry Chemical Physics. 2012. DOI : 10.1039/c2cp41147d.

In silico screening of carbon-capture materials

L-C. Lin; A. H. Berger; R. L. Martin; J. Kim; J. A. Swisher et al. 

Nature Materials. 2012. DOI : 10.1038/nmat3336.

Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks

A. Dzubak; L-C. Lin; J. Kim; J. A. Swisher; R. Poloni et al. 

Nature Chemistry. 2012. DOI : 10.1038/NCHEM.1432.

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

J. Kim; L-C. Lin; R. L. Martin; J. A. Swisher; M. Haranczyk et al. 

Langmuir. 2012. DOI : 10.1021/la302230z.

Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks

R. Poloni; B. Smit; J. B. Neaton 

Journal of the American Chemical Society. 2012. DOI : 10.1021/ja2118943.

Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

J. Kim; L-C. Lin; J. A. Swisher; M. Haranczyk; B. Smit 

Journal of the American Chemical Society. 2012. DOI : 10.1021/ja309818u.

Predicting Local Transport Coefficients at Solid–Gas Interfaces

N. E. R. Zimmermann; B. Smit; F. J. Keil 

The Journal of Physical Chemistry C. 2012. DOI : 10.1021/jp3059855.

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

D. C. Tranca; N. Hansen; J. A. Swisher; B. Smit; F. J. Keil 

The Journal of Physical Chemistry C. 2012. DOI : 10.1021/jp307558u.

Monte Carlo Study on the Water Meniscus Condensation and Capillary Force in Atomic Force Microscopy

H. Kim; B. Smit; J. Jang 

The Journal of Physical Chemistry C. 2012. DOI : 10.1021/jp307811q.

Understanding the Phase Behavior of Coarse-Grained Model Lipid Bilayers through Computational Calorimetry

J. M. Rodgers; J. Sorensen; F. J. M. de Meyer; B. Schiott; B. Smit 

Journal of Physical Chemistry B. 2012. DOI : 10.1021/jp207837v.

CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals

R. Poloni; B. Smit; J. B. Neaton 

Journal of Physical Chemistry A. 2012. DOI : 10.1021/jp302190v.

On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension

J. M. Rodgers; B. Smit 

Journal of Chemical Theory and Computation. 2012. DOI : 10.1021/ct2007204.

Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials

J. Kim; B. Smit 

Journal of Chemical Theory and Computation. 2012. DOI : 10.1021/ct3003699.

High-Throughput Characterization of Porous Materials Using Graphics Processing Units

J. Kim; R. L. Martin; O. Ruebel; M. Haranczyk; B. Smit 

Journal of Chemical Theory and Computation. 2012. DOI : 10.1021/ct200787v.

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

R. L. Martin; B. Smit; M. Haranczyk 

Journal of Chemical Information and Modeling. 2012. DOI : 10.1021/ci200386x.

Robust Driving Forces for Transmembrane Helix Packing

A. Benjamini; B. Smit 

Biophysical Journal. 2012. DOI : 10.1016/j.bpj.2012.08.035.

Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures

N. E. R. Zimmermann; M. Haranczyk; M. Sharma; B. Liu; B. Smit et al. 

Molecular Simulation. 2011. DOI : 10.1080/08927022.2011.562502.

Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture

Z. R. Herm; J. A. Swisher; B. Smit; R. Krishna; J. R. Long 

Journal of the American Chemical Society. 2011. DOI : 10.1021/ja111411q.

Selective Binding of O(2) over N(2) in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites

E. D. Bloch; L. J. Murray; W. L. Queen; S. Chavan; S. N. Maximoff et al. 

Journal of the American Chemical Society. 2011. DOI : 10.1021/ja205976v.

Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?

J. Kim; J. M. Rodgers; M. Athenes; B. Smit 

Journal of Chemical Theory and Computation. 2011. DOI : 10.1021/ct200474j.

Direct Air Capture of CO2 with Chemicals: A Technology Assessment for the APS Panel on Public Affairs

R. Socolow; M. Desmond; R. Aines; J. Blackstock; O. Bolland et al. 

American Physical Society, 2011.

The Use of Metal-Organic Frameworks as Adsorbents for Hydrogen Purification

J. Long; Z. Herm; J. Swisher; B. Smit; R. Krishna 

US Provisional Patent Application 61/450,048.

2011.

J. Long; Z. Herm; J. Swisher; B. Smit; R. Krishna 

Method For Predicting Adsorbent Performance

A. T. Bell; M. Sharma; B. Smit; B-Z. Zhan; A. Zunqing He 

US Provisional Patent Application 61/450,780.

2011.

A. T. Bell; M. Sharma; B. Smit; B-Z. Zhan; A. Zunqing He 

Control of spin configuration in half-metallic La0.7Sr0.3MnO3 nano-structures

J. Rhensius; C. A. F. Vaz; A. Bisig; S. Schweitzer; J. Heidler et al. 

Applied Physics Letters. 2011. DOI : 10.1063/1.3623480.

On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals

N. E. R. Zimmermann; B. Smit; F. J. Keil 

Journal of Physical Chemistry C. 2010. DOI : 10.1021/jp904267a.

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)

N. E. R. Zimmermann; S. Jakobtorweihen; E. Beerdsen; B. Smit; F. J. Keil 

Journal of Physical Chemistry C. 2010. DOI : 10.1021/jp107355d.

Theoretical Simulation of n-Alkane Cracking on Zeolites

J. A. Swisher; N. Hansen; T. Maesen; F. J. Keil; B. Smit et al. 

Journal of Physical Chemistry C. 2010. DOI : 10.1021/jp101262y.

Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs

B. Liu; B. Smit 

Journal of Physical Chemistry C. 2010. DOI : 10.1021/jp101531m.

Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride

Z. P. Liu; T. Chen; A. Bell; B. Smit 

Journal of Physical Chemistry B. 2010. DOI : 10.1021/jp911337f.

Molecular Simulation of the DMPC-Cholesterol Phase Diagram

F. J. M. de Meyer; A. Benjamini; J. M. Rodgers; Y. Misteli; B. Smit 

Journal of Physical Chemistry B. 2010. DOI : 10.1021/jp103903s.

Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study

T. Chen; M. Chidambaram; Z. P. Lin; B. Smit; A. T. Bell 

Journal of Physical Chemistry B. 2010. DOI : 10.1021/jp911372j.

Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule

J. M. Rodgers; M. Webb; B. Smit 

Journal of Chemical Physics. 2010. DOI : 10.1063/1.3314289.

Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials

K. Theisen; B. Smit; M. Haranczyk 

Journal of Chemical Information and Modeling. 2010. DOI : 10.1021/ci900451v.

Towards an understanding of membrane- mediated protein–protein interactions

M. Yiannourakou; L. Marsella; F. de Meyer; B. Smit 

Faraday Discussions of the Chemical Society. 2010. DOI : 10.1039/b902190f.

Molecular Simulation of the Effect of Cholesterol on Lipid-Mediated Protein-Protein Interactions

F. J. M. de Meyer; J. M. Rodgers; T. F. Willems; B. Smit 

Biophysical Journal. 2010. DOI : 10.1016/j.bpj.2010.09.030.

Carbon Dioxide Capture: Prospects for New Materials

D. M. D'Alessandro; B. Smit; J. R. Long 

Angewandte Chemie-International Edition. 2010. DOI : 10.1002/anie.201000431.

Abscheidung von Kohlendioxid: Perspektiven für neue Materialien

D. D'Alessandro; B. Smit; J. Long 

Angewandte Chemie. 2010. DOI : 10.1002/ange.201000431.

Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations

J. H. Lan; D. P. Cao; W. C. Wang; B. Smit 

Acs Nano. 2010. DOI : 10.1021/nn100962r.

Hydrocarbon conversion using molecular sieve SSZ-75

S. I. Zones; J. Burton; W. Allen; T. L. M. Maesen; B. Smit et al. 

US Patent 11/756,767.

2010.

S. I. Zones; J. Burton; W. Allen; T. L. M. Maesen; B. Smit et al. 

Bulk vs. surface effects in ARPES experiment from La2/3Sr1/3MnO3 thin films

J. Krempasky; V. N. Strocov; P. Blaha; L. Patthey; M. Radovic et al. 

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.

Effect of cholesterol on the structure of a phospholipid bilayer

F. de Meyer; B. Smit 

Proceedings of the National Academy of Sciences. 2009. DOI : 10.1073/pnas.0809959106.

Comment on ``Cluster Formation of Transmembrane Proteins Due to Hydrophobic Mismatching''

F. de Meyer; B. Smit 

Physical Review Letters. 2009. DOI : 10.1103/PhysRevLett.102.219801.

Evaluation of various water models for simulation of adsorption in hydrophobic zeolites

J. M. Castillo; D. Dubbeldam; T. J. H. Vlugt; B. Smit; S. Calero 

Molecular Simulation. 2009. DOI : 10.1080/08927020902865923.

Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal-Organic Frameworks

B. Liu; B. Smit 

Langmuir. 2009. DOI : 10.1021/la900823d.

Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?

T. Chen; B. Smit; A. T. Bell 

The Journal of Chemical Physics. 2009. DOI : 10.1063/1.3274802.

Molecular Simulation techniques using classical force fields

T. J. H. Vlugt; K. Malek; B. Smit 

Computational Methods in Catalysis and Materials Science An Introduction for Scientists and Engineers; Weinheim: Wiley-VCH, 2009. p. 123-149.

Adsorption and Diffusion in Porous Systems

K. Malek; T. J. H. Vlugt; B. Smit 

Computational Methods in Catalysis and Materials Science An Introduction for Scientists and Engineers; Weinheim: Wiley-VCH, 2009. p. 295-320.

Molecular Simulation of CO2/H-2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions

Q. Y. Yang; Q. Xu; B. Liu; C. L. Zhong; B. Smit 

Chinese Journal of Chemical Engineering. 2009. DOI : 10.1016/S1004-9541(08)60277-3.

Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials

D. P. Cao; J. H. Lan; W. C. Wang; B. Smit 

Angewandte Chemie-International Edition. 2009. DOI : 10.1002/Anie.200900960.

Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks

B. Liu; Q. Y. Yang; C. Y. Xue; C. L. Zhong; B. Smit 

Physical Chemistry Chemical Physics. 2008. DOI : 10.1039/b801494a.

Towards a molecular understanding of shape selectivity

B. Smit; T. L. M. Maesen 

Nature. 2008. DOI : 10.1038/nature06552.

Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study

B. Liu; Q. Yang; C. Xue; C. Zhong; B. Chen et al. 

Journal of Physical Chemistry C. 2008. DOI : 10.1021/jp802343n.

A New United Atom Force Field for Adsorption of Alkenes in Zeolites

B. Liu; B. Smit; F. Rey; S. Valencia; S. Calero 

Journal of Physical Chemistry C. 2008. DOI : 10.1021/jp075809d.

Shape-selective n-alkane hydroconversion at exterior zeolite surfaces

T. L. M. Maesen; R. Krishna; J. M. van Baten; B. Smit; S. Calero et al. 

Journal of Catalysis. 2008. DOI : 10.1016/j.jcat.2008.03.004.

Computer Simulation of Shape Selectivity Effects

B. Smit; T. L. M. Maesen 

Handbook of heterogeneous catalysis; Weinheim; Chichester: Wiley-VCH, 2008. p. 1676-1692.

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

B. Smit; T. L. M. Maesen 

Chemical Reviews. 2008. DOI : 10.1021/cr8002642.

Molecular simulations of lipid-mediated protein-protein interactions

F. J. M. de Meyer; M. Venturoli; B. Smit 

Biophysical Journal. 2008. DOI : 10.1529/biophysj.107.124164.

Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves

B. Smit 

2007.  p. 121-129. DOI : 10.1016/S0167-2991(07)80830-5.

Understanding diffusion in nanoporous materials

E. Beerdsen; B. Smit 

Studies in Surface Science and Catalysis. 2007. DOI : 10.1016/S0167-2991(07)81042-1.

Clustering of Proteins Embedded in Lipid Bilayers: a Monte Carlo Study

M. Yiannourakou; L. Marsella; F. de Meyer; B. Smit 

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.

In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems

N. E. R. Zimmermann; S. Jakobtorweihen; E. Beerdsen; B. Smit; F. J. Keil 

Journal of Physical Chemistry C. 2007. DOI : 10.1021/jp0746446.

Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study

B. Liu; E. Garcia-Perez; D. Dubbeldam; B. Smit; S. Calero 

Journal of Physical Chemistry C. 2007. DOI : 10.1021/jp0683521.

Diffusion of chain molecules and mixtures in carbon nanotubes: The effect of host lattice flexibility and theory of diffusion in the Knudsen regime

S. Jakobtorweihen; C. P. Lowe; F. J. Keil; B. Smit 

Journal of Chemical Physics. 2007. DOI : 10.1063/1.2753477.

A computational method to characterize framework aluminum in aluminosilicates

E. Garcia-Perez; D. Dubbeldam; B. Liu; B. Smit; S. Calero 

Angewandte Chemie-International Edition. 2007. DOI : 10.1002/chin.200709002.

Hydrocarbon conversion using molecular sieve SSZ-75

S. I. Zones; A. W. Burton; T. l. M. Maesen; B. Smit; E. Beerdsen 

US Patent Application 2007/0284284 .

2007.

S. I. Zones; A. W. Burton; T. l. M. Maesen; B. Smit; E. Beerdsen 

Dewaxing process using zeolites MTT and GON

T. L. M. Maesen; E. Beerdsen; B. Smit 

US Patent Application 2007/0029229 .

2007.

T. L. M. Maesen; E. Beerdsen; B. Smit 

Mesoscopic models of biological membranes

M. Venturoli; M. M. Sperotto; M. Kranenburg; B. Smit 

Physics Reports. 2006. DOI : 10.1016/j.physrep.2006.07.006.

Understanding Diffusion in Nanoporous Materials

E. Beerdsen; D. Dubbeldam; B. Smit 

Physical Review Letters. 2006. DOI : 10.1103/PhysRevLett.96.044501.

Molecular order and disorder of surfactants in clay nanocomposites

T. J. Tambach; E. S. Boek; B. Smit 

Physical Chemistry Chemical Physics. 2006. DOI : 10.1039/b601373b.

Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field

B. Liu; B. Smit 

Physical Chemistry Chemical Physics. 2006. DOI : 10.1039/b517774j.

Mesoscopic Simulations of Biological Membranes

B. Smit; M. Kranenburg; M. M. Sperotto; M. Venturoli 

Lect. Notes Phys.. 2006. DOI : 10.1007/3-540-35284-8_11.

Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States

T. J. Tambach; P. G. Bolhuis; E. J. M. Hensen; B. Smit 

Langmuir. 2006. DOI : 10.1021/la051367q.

Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites

B. Liu; B. Smit 

Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp064413j.

Temperature and Size Effects on Diffusion in Carbon Nanotubes

S. Jakobtorweihen; F. J. Keil; B. Smit 

Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp063424+.

Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials

D. Dubbeldam; E. Beerdsen; S. Calero; B. Smit 

Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp0542470.

A Coarse-Graining Approach for the Proton Complex in Protonated Aluminosilicates

S. Calero; M. D. Lobato; E. Garcýa-Perez; J. A. Mejias; S. Lago et al. 

Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp060174o.

Diffusion in Confinement - Agreement Between Experiments Better than Expected

E. Beerdsen; B. Smit 

Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp062867a.

Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials

E. Beerdsen; D. Dubbeldam; B. Smit 

Journal of Physical Chemistry B. 2006. DOI : 10.1021/jp0641278.

A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: Loading dependence of self-diffusion in carbon nanotubes

S. Jakobtorweihen; C. P. Lowe; F. J. Keil; B. Smit 

Journal of Chemical Physics. 2006. DOI : 10.1063/1.2185619.

Understanding cage effects in the n-alkane conversion on zeolites

T. L. M. Maesen; S. Calero; M. Schenk; B. Smit 

Journal of Catalysis. 2006. DOI : 10.1016/j.jcat.2005.11.007.

Molecular simulation of adsorption on n-alkanes in Na-MFI zeolites. Determination of empirical expressions

E. Garcýa-Perez; I. M. Torrens; S. Lago; R. Krishna; B. Smit et al. 

Studies in Surface Science and Catalyses; Amsterdam: Elsevier, 2005. p. 1097-1104.

Molecular path control in zeolite membranes

D. Dubbeldam; S. Calero; E. Beerdsen; B. Smit 

Proc. Natl. Acad. Sci. USA. 2005. DOI : 10.1073/pnas.0503908102.

Understanding the loading dependence of self-diffusion in carbon nanotubes

S. Jakobtorweihen; M. G. Verbeek; C. P. Lowe; F. J. Keil; B. Smit 

Physical Review Letters. 2005. DOI : 10.1103/PhysRevLett.95.044501.

Molecular understanding of diffusion in confinement

E. Beerdsen; D. Dubbeldam; B. Smit 

Physical Review Letters. 2005. DOI : 10.1103/PhysRevLett.95.164505.

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

J. W. Jiang; S. I. Sandler; M. Schenk; B. Smit 

Physical Review B. 2005. DOI : 10.1103/PhysRevB.72.045447.

Molecular simulations of the adsorption of cycloalkanes in MFI-type silica

M. Schenk; B. Smit; T. L. M. Maesen; T. J. H. Vlugt 

Physical Chemistry Chemical Physics. 2005. DOI : 10.1039/b504006j.

Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory

D. Dubbeldam; E. Beerdsen; T. J. H. Vlugt; B. Smit 

Journal of Chemical Physics. 2005. DOI : 10.1063/1.1924548.

Phase Behavior of Model Lipid Bilayers

M. Kranenburg; B. Smit 

Journal of Physical Chemistry B. 2005. DOI : 10.1021/jp0457646.

Simulation Studies of Protein-Induced Bilayer Deformations, and Lipid-Induced Protein Tilting, on a Mesoscopic Model for Lipid Bilayers with Embedded Proteins

M. Venturoli; B. Smit; M. M. Sperotto 

Biophysical Journal. 2005. DOI : 10.1529/biophysj.104.050849.

Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations

E. Garcýa-Perez; I. M. Torrens; S. Lago; D. Dubbeldam; T. J. H. Vlugt et al. 

Applied Surface Science. 2005. DOI : 10.1016/j.apsusc.2005.02.103.

Chain Length Dependencies of the Bending Modulus of Surfactant Monolayers

L. Rekvig; B. Hafskjold; B. Smit 

Physical Review Letters. 2004. DOI : 10.1103/PhysRevLett.92.116101.

Force field parametrization through fitting on inflection points in isotherms

D. Dubbeldam; S. Calero; T. J. H. Vlugt; R. Krishna; T. L. M. Maesen et al. 

Physical Review Letters. 2004. DOI : 10.1103/PhysRevLett.93.088302.

Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems

E. Beerdsen; B. Smit; D. Dubbeldam 

Physical Review Letters. 2004. DOI : 10.1103/PhysRevLett.93.248301.

Comparison of mesoscopic phospholipid–water models

M. Kranenburg; J-P. Nicolas; B. Smit 

Physical Chemistry Chemical Physics. 2004. DOI : 10.1039/b406433j.

Mesoscopic simulations of phase transitions in lipid bilayers

M. Kranenburg; C. Laforge; B. Smit 

Physical Chemistry Chemical Physics. 2004. DOI : 10.1039/b410914g.

Capillary phase transitions of n-alkanes in a carbon nanotube

J. W. Jiang; S. I. Sandler; B. Smit 

Nano Letters. 2004. DOI : 10.1021/nl034961y.

Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites

J. M. B. Ndjaka; G. Zwanenburg; B. Smit; M. Schenk 

Microporous and Mesoporous Materials. 2004. DOI : 10.1016/j.micromeso.2003.12.017.

Molecular simulations of surface forces and film rupture in oil/water/surfactant systems

L. Rekvig; B. Hafskjold; B. Smit 

Langmuir. 2004. DOI : 10.1021/la048071p.

Molecular simulations of swelling clay minerals

T. J. Tambach; E. J. M. Hensen; B. Smit 

Journal of Physical Chemistry B. 2004. DOI : 10.1021/jp049799h.

Reply to the Comment on “Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects”

D. Dubbeldam; T. L. M. Maesen; B. Smit 

Journal of Physical Chemistry B. 2004. DOI : 10.1021/jp040487o.

United Atom Force Field for Alkanes in Nanoporous Materials

D. Dubbeldam; S. Calero; T. J. H. Vlugt; R. Krishna; T. L. M. Maesen et al. 

Journal of Physical Chemistry B. 2004. DOI : 10.1021/jp0376727.

Simulating the effect of surfactant structure on bending moduli of monolayers

L. Rekvig; B. Hafskjold; B. Smit 

Journal of Chemical Physics. 2004. DOI : 10.1063/1.1645509.

Alkane hydrocracking: shape selectivity or kinetics?

T. L. M. Maesen; S. Calero; M. Schenk; B. Smit 

Journal of Catalysis. 2004. DOI : 10.1016/j.jcat.2003.07.003.

The selectivity of n-hexane hydroconversion on MOR-, MAZ- and FAU-type zeolites

S. Calero; M. Schenk; D. Dubbeldam; T. L. M. Maesen; B. Smit 

Journal of Catalysis. 2004. DOI : 10.1016/j.jcat.2004.08.019.

Understanding the Role of Sodium During Adsorption. A Force Field for Alkanes in Sodium Exchanged Faujasites

S. Calero; D. Dubbeldam; R. Krishna; B. Smit; T. J. H. Vlugt et al. 

Journal of Americal Chemical Society. 2004. DOI : 10.1021/ja0476056.

Simulating the effect of alcohol on the structure of a membrane

M. Kranenburg; B. Smit 

Febs Letters. 2004. DOI : 10.1016/j.febslet.2004.04.090.

Adsorption phenomena in microporous materials

B. Smit 

Computer Modelling of Microporous Materials; Amsterdam: Elsevier, 2004. p. 25-47.

Simulating Induced Interdigitation in Membranes

M. Kranenburg; M. Vlaar; B. Smit 

Biophysical Journal. 2004. DOI : 10.1529/biophysj.104.045005.

A molecular mechanism of hysteresis in clay swelling

T. J. Tambach; P. G. Bolhuis; B. Smit 

Angewandte Chemie-International Edition. 2004. DOI : 10.1002/anie.200353612.
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Computer modeling of micorporous materials

C. R. A. Catlow; R. A. van Santen; B. Smit 

Amsterdam: Elsevier, 2004.

Magnetic and electric properties of magnetron-sputtered YBCO/LSMO and LSMO/YBCO double layers

T. Donchev; V. Tsaneva; Z. Barber; T. Nurgaliev; L. Gravier et al. 

Vacuum. 2004. DOI : 10.1016/j.vacuum.2004.07.028.

Incommensurate diffusion in confined systems

D. Dubbeldam; S. Calero; T. L. M. Maesen; B. Smit 

Physical Review Letters. 2003. DOI : 10.1103/PhysRevLett.90.245901.

Molecular simulations of mesoscopic bilayer phases

M. Kranenburg; M. Venturoli; B. Smit 

Physical Review E. 2003. DOI : 10.1103/PhysRevE.67.060901.

Investigation of surfactant efficiency using dissipative particle dynamics

L. Rekvig; M. Kranenburg; J. Vreede; B. Hafskjold; B. Smit 

Langmuir. 2003. DOI : 10.1021/la0346346.

Phase behavior and induced interdigitation in bilayers studied with dissipative particle dynamics

M. Kranenburg; M. Venturoli; B. Smit 

Journal of Physical Chemistry B. 2003. DOI : 10.1021/jp035007s.

Computer simulation of incommensurate diffusion in zeolites: Understanding window effects

D. Dubbeldam; B. Smit 

Journal of Physical Chemistry B. 2003. DOI : 10.1021/jp035200m.

Simulating the effect of nonframework cations on the adsorption of alkanes in MFI-type zeolites

E. Beerdsen; D. Dubbeldam; B. Smit; T. J. H. Vlugt; S. Calero 

Journal of Physical Chemistry B. 2003. DOI : 10.1021/jp035229q.

Shape selectivity through entropy

M. Schenk; S. Calero; T. L. M. Maesen; T. J. H. Vlugt; L. L. van Benthem et al. 

Journal of Catalysis. 2003. DOI : 10.1016/S0021-9517(03)00023-X.

High-pressure liquid phase hydroconversion of heptane/nonane mixtures on Pt/H-Y zeolite catalyst

J. F. M. Denayer; R. A. Ocakoglu; W. Huybrechts; B. Dejonckheere; P. Jacobs et al. 

Journal of Catalysis. 2003. DOI : 10.1016/S0021-9517(03)00239-2.

Simulating Adsorption of Alkanes in Zeolites

B. Smit; R. Krishna 

Handbook of Zeolite Science and Technology; New York: Marcel Dekker, 2003.

Effect of surfactant structure on interfacial properties

L. Rekvig; M. Kranenburg; B. Hafskjold; B. Smit 

Europhysics Letters. 2003. DOI : 10.1209/epl/i2003-00607-5.

Molecular simulations in zeolitic process design

B. Smit; R. Krishna 

Chemical Engineering Science. 2003. DOI : 10.1016/S0009-2509(02)00580-8.

Understanding the window effect in zeolite catalysis

D. Dubbeldam; S. Calero; T. L. M. Maesen; B. Smit 

Angewandte Chemie-International Edition. 2003. DOI : 10.1002/anie.200351110.

Molecular dynamics simulations of the surface tension of n-hexane, n-decane and n-hexadecane

J. P. Nicolas; B. Smit 

Molecular Physics. 2002. DOI : 10.1080/00268970210130182.

Simulating tethered polymer layers in shear flow with the dissipative particle dynamics technique

C. M. Wijmans; B. Smit 

Macromolecules. 2002. DOI : 10.1021/ma020086b.

Why clays swell

E. J. M. Hensen; B. Smit 

Journal of Physical Chemistry B. 2002. DOI : 10.1021/jp0264883.

The influence of non-framework sodium cations on the adsorption of alkanes in MFI- and MOR-type zeolites

E. Beerdsen; B. Smit; S. Calero 

Journal of Physical Chemistry B. 2002. DOI : 10.1021/jp026257w.

Entropy effects during sorption of alkanes in zeolites

R. Krishna; B. Smit; S. Calero 

Chemical Society Reviews. 2002. DOI : 10.1039/b101267n.

Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite

R. Krishna; S. Calero; B. Smit 

Chemical Engineering Journal. 2002. DOI : 10.1016/S1385-8947(01)00253-4.

Understanding Zeolite Catalysis: Inverse Shape Selectivity Revised

M. Schenk; S. Calero; T. L. M. Maesen; L. L. Van Benthem; M. G. Verbeek et al. 

Angewandte Chemie International Edition. 2002. DOI : 10.1002/1521-3773(20020715)41:14<2499::AID-ANIE2499>3.0.CO;2-T.

Understanding Molecular Simulations: from Algorithms to Applications

D. Frenkel; B. Smit 

San Diego: Academic Press, 2002.

YBCO/LSMO and LSMO/YBCO double-layer deposition by off-axis magnetron sputtering and strain effects

T. Donchev; V. Tsaneva; T. Nurgaliev; L. Gravier; J. P. Ansermet et al. 

Vacuum. 2002. DOI : 10.1016/S0042-207X(02)00339-1.

On the efficient sampling of pathways in the transition path ensemble

T. J. H. Vlugt; B. Smit 

Phys. Chem. Comm.. 2001. DOI : 10.1039/b009865p.

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

S. Calero; B. Smit; R. Krishna 

Phys. Chem. Chem. Phys.. 2001. DOI : 10.1039/b103118j.

Seperation of alkane isomers by exploiting entropy effects during adsorption on silicalite-1: {A CBMC} simulation study

M. Schenk; S. L. Vidal; T. J. H. Vlugt; B. Smit; R. Krishna 

Langmuir. 2001. DOI : 10.1021/la001189v.

Differences between MFI- and MEL-Type Zeolites in Paraffin Hydrocracking

T. L. M. Maesen; M. Schenk; T. J. H. Vlugt; B. Smit 

Journal of Catalysis. 2001. DOI : 10.1006/jcat.2001.3332.

Adsorption and Diffusion of n-Hexane/2-Methylpentane Mixtures in Zeolite Silicalite: Experiments and Modeling

D. Schuring; A. O. Koriabkina; A. M. de Jong; B. Smit; R. A. van Santen 

Journal of Physical Chemistry B. 2001. DOI : 10.1021/jp010158l.

Phase behavior of monomeric mixtures and polymer solutions with soft interaction potentials

C. M. Wijmans; B. Smit; R. D. Groot 

Journal of Chemical Physics. 2001. DOI : 10.1063/1.1362298.

Adsorption isotherms of water in {Li--, Na--, and K--montmorillonite} by molecular simulation

E. J. M. Hensen; T. J. Tambach; A. Bliek; B. Smit 

Journal of Chemical Physics. 2001. DOI : 10.1063/1.1386436.

Configurational Entropy Effects during Sorption of Hexane Isomers in Silicalite

S. Calero; B. Smit; R. Krishna 

Journal of Catalysis. 2001. DOI : 10.1006/jcat.2001.3293.

Introduction to Zeolite Theory and Modelling

R. A. van Santen; B. Smit; B. van de Graaf 

Introduction to Zeolite Science and Practice; Amsterdam: Elsevier, 2001. p. 419--466.

Monte Carlo simulations in zeolites

B. Smit; R. Krishna 

Current Opinion in Solid State \& Materials Science. 2001. DOI : 10.1016/S1359-0286(01)00027-4.

Exploiting entropy to separate alkane isomers

R. Krishna; B. Smit 

Chem. Inv.. 2001. 

Shape selectivity in alkane hydroconversion

M. Schenk; B. Smit; T. J. H. Vlugt; T. L. M. Maesen 

Angewandte Chemie International Edition Engl.. 2001. DOI : 10.1002/1521-3773(20010216)40:4<736::AID-ANIE7360>3.0.CO;2-T.

Advanced CBMC techniques

T. J. H. Vlugt; B. Smit 

Molecular Dynamics on Parallel Computers; Singapore: World Scientific, 2000. p. 108-119.

Diffusion of isubutane in silicalite studied by transition path sampling

T. J. H. Vlugt; C. Dellago; B. Smit 

Journal of Chemical Physics. 2000. DOI : 10.1063/1.1318771.

Book review: chemical modeling: From atoms to liquids

B. Smit 

Chem. Eng. J.. 2000. DOI : 10.1016/S1385-8947(99)00129-1.

Adsorption of linear and branched alkanes in ferrierite: A computational study

T. J. H. Vlugt; B. Smit; R. Krishna 

Proceedings of the 12th international zeolite conference; Materials Research Society, 1999. p. 325-332.

Simulating the self-assembly of model membranes

M. Venturoli; B. Smit 

PhysChemCom. 1999. DOI : 10.1039/A906472I.

Recoil growth algorithm for chain molecules with continuous interactions

S. Consta; T. J. H. Vlugt; J. W. Hoeth; B. Smit; D. Frenkel 

Molecular Physics. 1999. DOI : 10.1080/00268979909482926.

Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and their Mixtures in Silicalite

T. J. H. Vlugt; R. Krishna; B. Smit 

Journal of Physical Chemistry B. 1999. DOI : 10.1021/jp982736c.

The shape selectivity of paraffin hydroconversion on TON-, MTT- and AEL-type Sieves

T. L. M. Maesen; M. Schenk; T. J. H. Vlugt; J. P. de Jonge; B. Smit 

Journal of Catalysis. 1999. DOI : 10.1006/jcat.1999.2673.

Influence of isotherm inflection on diffusion in silicalite

R. Krishna; T. J. H. Vlugt; B. Smit 

Chem. Eng. Sci.. 1999. DOI : 10.1016/S0009-2509(98)00538-7.

Chemie in cyberspace

B. Smit 

Amsterdam: Amsterdam Universtiy Press, 1999.

Wassen in de computer

B. Smit 

Natuur en Techniek. 1998. 

Improving the efficiency of the CBMC algorithm

T. J. H. Vlugt; M. G. Martin; B. Smit; J. I. Siepmann; R. Krishna 

Mol. Phys.. 1998. DOI : 10.1080/002689798167881.

Chain length effects of linear alkanes in zeolite {ferrierite} Part {II:} Molecular simulations

W. J. M. van Well; X. Cottin; B. Smit; J. H. C. van Hooff; R. A. van Santen 

Journal of Physical Chemistry B. 1998. DOI : 10.1021/jp9803992.

Chain lenght effects of linear alkanes in zeolite {ferrierite} Part {I:} Sorption and {$^{13}$C} {NMR} experiments

W. J. M. van Well; X. Cottin; J. W. de Haan; B. Smit; G. Nivarthy et al. 

Journal of Physical Chemistry B. 1998. DOI : 10.1021/jp980398+.

Simulation of alkane adsorption in the aluminophosphate molecular sieve \(\rm AlPO_{4}\!\!-\!\!5\)

T. Maris; T. J. H. Vlugt; B. Smit 

Journal of Physical Chemistry B. 1998. DOI : 10.1021/jp981256i.

Combining dissipative particle dynamics and {Monte Carlo} techniques

S. M. Willemsen; T. J. H. Vlugt; H. C. J. Hoefsloot; B. Smit 

Journal of Computational Physics. 1998. DOI : 10.1006/jcph.1998.6099.

Erratum:``Computer simulations of vapour-liquid phase equilibria of n-alkanes'' {[J.\ Chem.\ Phys.\ 102, 2126 (1995)]}

B. Smit; S. Karaborni; J. I. Siepmann 

Journal of Chemical Physics. 1998. DOI : 10.1063/1.476536.

Adsorption of linear and branched alkanes in the zeolite silicalite-1

T. J. H. Vlugt; W. Zhu; F. Kapteijn; J. A. Moulijn; B. Smit et al. 

Journal of the American Chemical Society. 1998. DOI : 10.1021/ja974336t.

Sorption-induced diffusion-selective separation of hydrocarbon isomers using silicalite

R. Krishna; B. Smit; T. J. H. Vlugt 

Journal of Physical Chemistry A. 1998. DOI : 10.1021/jp982438f.

Monte Carlo Simulations for Studying Complex Fluids

B. Smit 

Encyclopedia of Computational Chemistry; Chichester, U.K.: Wiley, 1998. p. 1742-1754.

Some applications of the configurational-bias Monte Carlo technique

B. Smit 

Classical and Quantum Dynamics in Condensed Phase Simulations; Singapore: World Scientific, 1998. p. 251-266.

Chain lenght effects of n-alkanes in {Ferrierite}

W. J. M. van Well; X. Cottin; J. W. de Haan; R. A. van Santen; B. Smit 

Angewandte Chemie International Edition. 1998. DOI : 10.1002/(SICI)1521-3773(19980504)37:8<1081::AID-ANIE1081>3.0.CO;2-O.

{E}influss der {K}ettenl"{a}nge auf deren {A}dsorptionverhalten in {Ferrierit}

W. J. M. van Well; X. Cottin; J. W. de Haan; R. A. van Santen; B. Smit 

Angew. Chem.. 1998. DOI : 10.1002/(SICI)1521-3757(19980420)110:8<1142::AID-ANGE1142>3.0.CO;2-Q.

Molecular Simulation of Adsorption of Short Linear Alkanes and their Mixtures in Silicalite

Z. Du; T. J. H. Vlugt; B. Smit; G. Manos 

AIChE Journal. 1998. DOI : 10.1002/aic.690440807.

Commensurate freezing of hydrocarbons in silicalite

W. J. M. van Well; J. P. Wolthuizen; B. Smit; J. H. C. van Hooff; R. A. van Santen 

Progress in Zeolite and Microporous Materials; Amsterdam: Elsevier, 1997. p. 2347--2354.

Configurational-bias {Monte Carlo} calculations on n-alkane sorption in zeolites {RHO} and {FER}

S. P. Bates; W. J. M. van Well; R. A. van Santen; B. Smit 

Mol. Sim.. 1997. DOI : 10.1080/08927029708024159.

Simulating the Adsorption and Diffusion of Hydrocarbons in Zeolites

B. Smit; L. D. J. C. Loyens; G. L. M. M. Verbist 

Faraday Discuss.. 1997. DOI : 10.1039/a701559c.

Understanding Molecular Simulations: Simulating Phase Coexistence

D. Frenkel; B. Smit 

Comp. in Phys.. 1997. 

The swelling of clays: molecular simulations of the hydration of montmorillonite

S. Karaborni; B. Smit; W. Heidug; J. Urai; E. van Oort 

Science. 1996. DOI : 10.1126/science.271.5252.1102.

Molecular simulations of adsorption: from argon to long-chain paraffins

B. Smit 

Rev. Int. Fran. Petr.. 1996. DOI : 10.2516/ogst:1996006.

Computational physics in industry

B. Smit 

Physica Scripta. 1996. DOI : 10.1088/0031-8949/1996/T66/010.

Solid-solid and liquid-solid phase equilibria for the restricted primitive model

B. Smit; K. Esselink; D. Frenkel 

Mol. Phys.. 1996. DOI : 10.1080/00268979600100081.

Associating lattice fluids near hard and interacting walls

R. H. C. Janssen; E. Nies; B. Smit 

Langmuir. 1996. DOI : 10.1021/la9605910.

Le ballet mol\'{e}culaire de l'huile et du savon

S. Karaborni; K. Esselink; B. Smit 

La Recherche. 1996. 

Location and conformation of n-alkanes in zeolites: {An} analysis of configurational-bias {Monte Carlo} calculations

S. P. Bates; W. J. M. van Well; R. A. van Santen; B. Smit 

Journal of Physical Chemistry. 1996. DOI : 10.1021/jp961386w.

Energetics of n-alkanes in zeolites: A configurational-bias Monte Carlo investigation into pore size dependence

S. P. Bates; W. J. M. van Well; R. A. van Santen; B. Smit 

Journal of the American Chemical Society. 1996. DOI : 10.1021/ja953856q.

Molecular simulations of fluid phase equilibria

B. Smit 

Fluid Phase Equilibria. 1996. DOI : 10.1016/0378-3812(95)02893-5.

Computational physics in industry

B. Smit 

Europhys. News. 1996. 

Computer simulations of surfactant structures

S. Karaborni; B. Smit 

Curr. Opin. Coll. Interf. Sci.. 1996. DOI : 10.1016/S1359-0294(96)80141-5.

Understanding Molecular Simulations: from Algorithms to Applications

D. Frenkel; B. Smit 

San Diego: Academic Press, 1996.

Parallel Monte Carlo simulations

K. Esselink; L. D. J. C. Loyens; B. Smit 

Phys. Rev. E. 1995. DOI : 10.1103/PhysRevE.51.1560.

Commensurate ``freezing'' of alkanes in the channels of a zeolite

B. Smit; T. L. M. Maesen 

Nature. 1995. DOI : 10.1038/374039a0.

Simulating complex fluids

K. Esselink; P. A. J. Hilbers; S. Karaborni; J. I. Siepmann; B. Smit 

Mol. Sim.. 1995. DOI : 10.1080/08927029508022022.

Grand-canonical Monte Carlo simulations of chain molecules: Adsorption isotherms of alkanes in zeolites

B. Smit 

Mol. Phys.. 1995. DOI : 10.1080/0026897950010101.

The condition of microscopic reversibility in the {Gibbs-ensemble} {Monte Carlo} simulations of phase equilibria

L. F. Rull; G. Jackson; B. Smit 

Mol. Phys.. 1995. DOI : 10.1080/00268979500101231.

Parallel {Gibbs}-ensemble simulations

L. D. J. C. Loyens; B. Smit; K. Esselink 

Mol. Phys.. 1995. DOI : 10.1080/00268979500101921.

Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite

B. Smit 

Journal of Physical Chemistry. 1995. DOI : 10.1021/j100015a050.

Molecular simulations of the vapour-liquid coexistence curve of methanol

M. E. van Leeuwen; B. Smit 

Journal of Physical Chemistry. 1995. DOI : 10.1021/j100007a006.

Computer simulations of vapour-liquid phase equilibria of n-alkanes

B. Smit; S. Karaborni; J. I. Siepmann 

Journal of Chemical Physics. 1995. DOI : 10.1063/1.469563.

Molecular simulations of thermodynamic properties: from argon to long-chain paraffins

B. Smit 

Ind. Eng. Chem. Res.. 1995. DOI : 10.1021/ie00039a003.

Commensurate freezing of n-alkanes in silicalite

W. J. M. van Well; J. P. Wolthuizen; B. Smit; J. H. C. van Hooff; R. A. van Santen 

Angewandte Chemie International Edition. 1995. DOI : 10.1002/anie.199525431.

Kommensurate Einfrieren von n-Alkanen im Silicalit

W. J. M. van Well; J. P. Wolthuizen; B. Smit; J. H. C. van Hooff; R. A. van Santen 

Angew. Chem.. 1995. DOI : 10.1002/ange.19951072234.

Simulating the adsorption of alkanes in zeolites

B. Smit; J. I. Siepmann 

Science. 1994. DOI : 10.1126/science.264.5162.1118.

Simulating the self-assembly of gemini surfactants

S. Karaborni; K. Esselink; P. A. J. Hilbers; B. Smit; J. Karthauser et al. 

Science. 1994. DOI : 10.1126/science.266.5183.254.

Models of micelle formation

N. M. van Os; B. Smit; S. Karaborni 

Recl. Trav. Chim. Pays-Bas. 1994. DOI : 10.1002/recl.19941130404.

Free energies and phase equilibria of chain molecules

B. Smit; S. Karaborni; J. I. Siepmann 

Macromol. Symp.. 1994. 

Simulating surfactant self-assembly

S. Karaborni; K. Esselink; P. A. J. Hilbers; B. Smit 

Journal of Physics: Condensed Matter. 1994. DOI : 10.1088/0953-8984/6/23A/058.

Computer simulations of the energetics and siting of n-alkanes in zeolites

B. Smit; J. I. Siepmann 

Journal of Physical Chemistry. 1994. DOI : 10.1021/j100085a027.

Molecular dynamics simulations of model oil/water/surfactant systems

K. Esselink; P. A. J. Hilbers; N. M. van Os; B. Smit; S. Karaborni 

Coll. and Surfaces A. 1994. DOI : 10.1016/0927-7757(94)02877-X.

Computer simulations of simple oil/water/surfactant systems

B. Smit; P. A. J. Hilbers; K. Esselink 

Tenside Surf. Det.. 1993. 

What makes a polar fluid a liquid?

M. E. van Leeuwen; B. Smit 

Physical Review Letters. 1993. DOI : 10.1103/PhysRevLett.71.3991.

Simulating the critical properties of complex fluids

J. I. Siepmann; S. Karaborni; B. Smit 

Nature. 1993. DOI : 10.1038/365330a0.

Vapour-liquid equilibria of Stockmayer fluids: computer simulations and perturbation theory

M. E. van Leeuwen; B. Smit; E. M. Hendriks 

Mol. Phys.. 1993. DOI : 10.1080/00268979300100231.

Computer simulations of surfactant self-assembly

B. Smit; K. Esselink; P. A. J. Hilbers; N. M. van Os; I. Szleifer 

Langmuir. 1993. DOI : 10.1021/la00025a003.

Efficient parallel implementation of molecular dynamics on a toroidal network: Part I Parallelizing Strategy

K. Esselink; B. Smit; P. A. J. Hilbers 

Journal of Computational Physics. 1993. DOI : 10.1006/jcph.1993.1094.

Vapor-liquid equilibria of model alkanes

J. I. Siepmann; S. Karaborni; B. Smit 

Journal of the American Chemical Society. 1993. DOI : 10.1021/ja00067a088.

Computer simulations of surfactant self assembly

B. Smit; P. A. J. Hilbers; K. Esselink 

International Journal of Modern Physics C. 1993. DOI : 10.1142/S0129183193000422.

Computer simulations of surfactants

B. Smit 

Computer simulation in Chemical Physics; Dordrecht: Kluwer, 1993. p. 461-472.

Computer simulations in the {Gibbs} ensemble

B. Smit 

Computer simulation in Chemical Physics; Dordrecht: Kluwer, 1993. p. 173-209.

Surfactant adsorption at liquid/liquid interfaces Comparison of experimental results with self-consistent field lattice calculations and molecular dynamics simulations

N. Van Os; L. Rupert; B. Smit; P. Hilbers; K. Esselink et al. 

Colloids and Surfaces A: Physicochemical and Engineering Aspects. 1993. DOI : 10.1016/0927-7757(93)80249-E.

Computer simulations of surfactants at a liquid/liquid interface

B. Smit; P. A. J. Hilbers; K. Esselink 

Structure and Dynamics of Strongly Interacting Colloids and Supramolecular Aggregates in Solution; Dordrecht: Kluwer Academic, 1992. p. 519-533.

Comment on ``Determination of the chemical potential of polymeric systems from Monte Carlo simulations''

B. Smit; G. C. A. M. Mooij; D. Frenkel 

Physical Review Letters. 1992. DOI : 10.1103/PhysRevLett.68.3657.

Unexpected length dependence of the solubility of chain molecules

D. Frenkel; B. Smit 

Mol. Phys.. 1992. DOI : 10.1080/00268979200100761.

Effect of a density-dependent potential on the phase behavior of fluids

B. Smit; T. Hauschild; J. M. Prausnitz 

Mol. Phys.. 1992. DOI : 10.1080/00268979200102971.

Direct simulation of phase equilibria of chain molecules

G. C. A. M. Mooij; D. Frenkel; B. Smit 

Journal of Physics: Condensed Matter. 1992. DOI : 10.1088/0953-8984/4/16/001.

Novel scheme to study structural and thermal properties of continuously deformable molecules

D. Frenkel; G. C. A. M. Mooij; B. Smit 

Journal of Physics: Condensed Matter. 1992. DOI : 10.1088/0953-8984/4/12/006.

Electrostatic analogy for surfactant assemblies

D. Wu; D. Chandler; B. Smit 

Journal of Physical Chemistry. 1992. DOI : 10.1021/j100189a030.

Phase diagrams of Lennard-Jones fluids

B. Smit 

Journal of Chemical Physics. 1992. DOI : 10.1063/1.462271.

Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures of Stockmayer and polarizable Lennard-Jones fluids

G. C. A. M. Mooij; S. W. de Leeuw; B. Smit; C. P. Williams 

Journal of Chemical Physics. 1992. DOI : 10.1063/1.463833.

A simple theory of weakly inhomogeneous fluids

A. G. Schlijper; B. Smit 

Fluid Phase Equilibria. 1992. DOI : 10.1016/0378-3812(92)85074-I.

Surfactants can be modelled: dynamical processes in micelles reproduced

B. Smit 

Europhys. News. 1992. 

Vapour-liquid equilibria of the hard-core Yukawa fluid

B. Smit; D. Frenkel 

Mol. Phys.. 1991. DOI : 10.1080/00268979100102031.

Structure of a water/oil interface in the presence of micelles: A computer simulation study

B. Smit; P. A. J. Hilbers; K. Esselink; L. A. M. Rupert; N. M. van Os et al. 

Journal of Physical Chemistry. 1991. DOI : 10.1021/j100169a052.

The mobility of adsorbed species in zeolites: Methane, ethane and propane diffusivities

A. K. Nowak; C. J. J. den Ouden; S. D. Pickett; B. Smit; A. K. Cheetham et al. 

Journal of Physical Chemistry. 1991. DOI : 10.1021/j100155a067.

Vapour-liquid equilibria of the two dimensional Lennard-Jones fluid(s)

B. Smit; D. Frenkel 

Journal of Chemical Physics. 1991. DOI : 10.1063/1.460477.

Introduction to Zeolite Theory and Modelling

R. A. van Santen; D. P. de Bruyn; C. J. J. den Ouden; B. Smit 

Introduction to Zeolite Science and Practice; Amsterdam: Elsevier, 1991. p. 317-358.

A new local states method for the calculation of free energies in {Monte Carlo} simulations of lattice models

A. G. Schlijper; A. R. D. van Bergen; B. Smit 

Phys. Rev. A. 1990. DOI : 10.1103/PhysRevA.41.1175.

The structure of the water/oil interface in the presence of micelles

B. Smit; P. A. J. Hilbers; K. Esselink; L. A. M. Rupert; N. M. van Os et al. 

Nature. 1990. DOI : 10.1038/348624a0.

Free energy computations of mixtures of Stockmayer and polerizable Lennard-Jones fluids

G. Mooij; S. W. De Leeuw; C. P. Williams; B. Smit 

Mol. Phys.. 1990. DOI : 10.1080/00268979000102211.

The mobility of adsorbed species in zeolites: A molecular dynamics simulation of xenon in silicalite

S. D. Pickett; A. K. Nowak; J. M. Thomas; B. K. Peterson; J. F. Swift et al. 

Journal of Physical Chemistry. 1990. DOI : 10.1021/j100367a010.

Molecular dynamics studies of polar/nonpolar fluid mixtures: I. Mixtures of Lennard-Jones and Stockmayer fluids

S. W. de Leeuw; B. Smit; C. P. Williams 

Journal of Chemical Physics. 1990. DOI : 10.1063/1.458909.

Vapour-liquid equilibria for quadrupolar Lennard-Jones fluids

B. Smit; C. P. Williams 

Journal of Physics: Condensed Matter. 1990. DOI : 10.1088/0953-8984/2/18/025.

Effects of chain length of surfactants on the interfacial tension: Molecular dynamics simulations and experiments

B. Smit; A. G. Schlijper; L. A. M. Rupert; N. M. van Os 

Journal of Physical Chemistry. 1990. DOI : 10.1021/j100381a003.

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

A. de Kuiper; B. Smit; J. A. Schouten; J. P. J. Michels 

Europhys. Lett.. 1990. DOI : 10.1209/0295-5075/13/8/002.

Computer Simulation of Phase Coexistence: from Atoms to Surfactants

B. Smit 

Utrecht, The Netherlands: Utrecht University, 1990. 

Monte-Carlo-simulaties van de adsorptie van methaan in zeolieten

B. Smit; C. J. J. den Ouden 

Ned. Tijdschrift voor Natuurkunde. 1989. 

Computer simulations in zeolite catalysis research

C. J. J. den Ouden; B. Smit; A. F. H. Wielers; R. A. Jackson; A. K. Nowak 

Molec. Sim.. 1989. DOI : 10.1080/08927028908021969.

Vapour-liquid equilibria for Stockmayer fluids

B. Smit; C. P. Williams; E. M. Hendriks; S. W. de Leeuw 

Mol. Phys.. 1989. DOI : 10.1080/00268978900102531.

Computer simulations in the Gibbs ensemble

B. Smit; P. de Smedt; D. Frenkel 

Mol. Phys.. 1989. DOI : 10.1080/00268978900102641.

Calculation of the chemical potential in the Gibbs ensemble

B. Smit; D. Frenkel 

Mol. Phys.. 1989. DOI : 10.1080/00268978900102651.

The influence of the quality of the solvent on the properties of a polymer. A thermodynamic model and molecular dynamics calculations

B. Smit; K. R. Cox; J. P. J. Michels 

Mol. Phys.. 1989. DOI : 10.1080/00268978900100051.

Explicit expression for finite size corrections to the chemical potential

B. Smit; D. Frenkel 

Journal of Physics: Condensed Matter. 1989. DOI : 10.1088/0953-8984/1/44/035.

Two-sided bound on the free energy from local states in Monte Carlo simulations

A. G. Schlijper; B. Smit 

Journal of Statistical Physics. 1989. DOI : 10.1007/BF01044436.

Local compositions and thermodynamics of polar/non-polar mixtures

S. W. de Leeuw; C. P. Williams; B. Smit 

Fluid Phase Equilibria. 1989. DOI : 10.1016/0378-3812(89)80196-7.

Molecular dynamics simulations of amphiphilic molecules at a liquid-liquid interface

B. Smit 

Phys. Rev. A. 1988. DOI : 10.1103/PhysRevA.37.3431.

Evidence of phase separation in mixture of Lennard-Jones and Stockmayer fluids

S. W. de Leeuw; C. P. Williams; B. Smit 

Mol. Phys.. 1988. DOI : 10.1080/00268978800101771.

Monte Carlo simulations on the relation between the structure and properties of zeolites: The adsorption of small hydrocarbons

B. Smit; C. J. J. den Ouden 

Journal of Physical Chemistry. 1988. DOI : 10.1021/j100337a004.

Influence of the density of the solvent on the static and dynamic properties of star polymers

B. Smit; A. van der Put; C. J. Peters; J. de Swaan Arons; J. P. J. Michels 

Journal of Chemical Physics. 1988. DOI : 10.1063/1.453932.

A new approach for calculating the accessible volume in equations of state for mixtures II. Application to Lennard-Jones mixtures

B. Smit; K. R. Cox 

Fluid Phase Equilibria. 1988. DOI : 10.1016/0378-3812(88)87005-5.

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

B. Smit; K. R. Cox 

Fluid Phase Equilibria. 1988. DOI : 10.1016/0378-3812(88)87004-3.

Influence of the density of the solvent on the static and dynamic properties of star polymers

B. Smit; A. van der Put; C. J. Peters; J. de Swaan Arons; J. P. J. Michels 

Chem. Phys. Lett.. 1988. DOI : 10.1016/0009-2614(88)87314-7.