2012

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

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J. Kim, L.-C. Lin, J. A. Swisher, M. Haranczyk, and B. Smit, Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture  J. Am. Chem. Soc. 134 (46), 18940 (2012)

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

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D. C. Tranca, N. Hansen, J. A. Swisher, B. Smit, and F. J. Keil, Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5 J Phys Chem C 116 (44), 23408 (2012)  

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

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H. Kim, B. Smit, and J. Jang, Monte Carlo Study on the Water Meniscus Condensation and Capillary Force in Atomic Force Microscopy J. Phys. Chem. C J. Phys. Chem. C 116 (41), 21923 (2012)  http://dx.doi.org/10.1021/jp307811q

Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations

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R. L. Martin, T. F. Willems, L.-C. Lin, J. Kim, J. A. Swisher, B. Smit, and M. Haranczyk, Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations, ChemPhysChem 13 (16), 3595 (2012) 

Robust Driving Forces for Transmembrane Helix Packing

A. Benjamini and B. Smit, Robust Driving Forces for Transmembrane Helix Packing Biophys. J. 103 (6), 1227 (2012) http://dx.doi.org/10.1016/j.bpj.2012.08.035

Abstract The packing structures of transmembrane helices are traditionally attributed to patterns in residues along the contact surface. …

Predicting Local Transport Coefficients at Solid–Gas Interfaces

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N. E. R. Zimmermann, B. Smit, and F. J. Keil, Predicting Local Transport Coefficients at Solid–Gas Interfaces J Phys Chem C 116 (35), 18878 (2012) http://dx.doi.org/10.1021/jp3059855

Abstract: The regular nanoporous structure make zeolite membranes attractive candidates for separating molecules on the basis of differences in transport rates (diffusion). …

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

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A. Dzubak, L.-C. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit, and L. Gagliardi, Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks Nat Chem 4, 810 (2012) http://dx.doi.org/0.1038/NCHEM.1432

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

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J. Kim, L.-C. Lin, R. L. Martin, J. A. Swisher, M. Haranczyk, and B. Smit, Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation Langmuir 28 (32), 11914 (2012) http://dx.doi.org/10.1021/la302230z

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

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

Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials

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

Abstract: Monte Carlo (MC) simulations are commonly used to obtain adsorption properties of gas molecules inside porous materials. …

In silico screening of carbon-capture materials

L.-C. Lin, A. H. Berger, R. L. Martin, J. Kim, J. A. Swisher, K. Jariwala, C. H. Rycroft, A. S. Bhown, M. W. Deem, M. Haranczyk, and B. Smit, In silico screening of carbon-capture materials Nat Mater 11

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

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


Abstract We use density functional theory calculations with van der Waals corrections to study the role of dispersive interactions on the structure and binding of CO2 within two distinct metal–organic frameworks (MOFs): Mg-MOF74 and Ca-BTT. …

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

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

Abstract: Using density functional theory with a van der Waals-corrected functional, we elucidate how CO

High-Throughput Characterization of Porous Materials Using Graphics Processing Units

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

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

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

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

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

Abstract: Lipid bilayers are simulated using flexible simulation cells in order to allow for relaxations in area per lipid as bilayer content and temperature are varied. …


© Berend Smit 2013