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Recent publications

For those of your who like statistics and citation scores; these are compiled here from the Web of Science and here on Google Scholar.

Most of the recent articles we have published are open access. You can find a pdf of the article by cliking on the open access symbol.

Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL-125-NH2 under Visible Light Irradiation

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S. Kampouri, T. N. Nguyen, M. Spodaryk, R. G. Palgrave, A. Züttel, B. Smit, and K. C. Stylianou, Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL-125-NH2 under Visible Light Irradiation Adv Funct Mater, 1806368 (2018) http://dx.doi.org/10.1002/adfm.201806368

Flat-histogram Monte Carlo as an efficient tool to evaluate adsorption processes involving rigid and deformable molecules

M. Witman, N. A. Mahynski, and B. Smit, Flat-histogram Monte Carlo as an efficient tool to evaluate adsorption processes involving rigid and deformable molecules J Chem Theory Comput  (2018) http://dx.doi.org/10.1021/acs.jctc.8b00534

Abstract: Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. …

A bi-porous metal–organic framework with tuneable CO2/CH4 separation performance facilitated by intrinsic flexibility

A. Gładysiak, K. S. Deeg, I. Dovgaliuk, A. Chidambaram, K. Ordiz, P. G. Boyd, S. M. Moosavi, D. Ongari, J. A. R. Navarro, B. Smit, and K. C. Stylianou, A bi-porous metal–organic framework with tuneable CO2/CH4 separation performance facilitated by intrinsic flexibility

Photocatalytic Hydrogen Generation from a Visible-light Responsive Metal-organic Framework System: Stability versus Activity of Molybdenum Sulfide Co-catalysts

T. N. Nguyen, S. Kampouri, B. Valizadeh, W. Luo, D. Ongari, O. M. Planes, A. Zuttel, B. Smit, and K. C. Stylianou, Photocatalytic Hydrogen Generation from a Visible-light Responsive Metal-organic Framework System: Stability versus Activity of Molybdenum Sulfide Co-catalysts

Generating carbon schwarzites via zeolite-templating

E. Braun, Y. Lee, S. M. Moosavi, S. Barthel, R. Mercado, I. A. Baburin, D. M. Proserpio, and B. Smit, Generating carbon schwarzites via zeolite-templating Proc Natl Acad Sci USA  115 (35), EB116 (2018) http://dx.doi.org/10.1073/pnas.1805062115

Abstract: 

Anomalous effects of velocity rescaling algorithms: the flying ice cube effect revisited

E. Braun, S. M. Moosavi, and B. Smit, Anomalous effects of velocity rescaling algorithms: the flying ice cube effect revisited J Chem Theory Comput.  (2018) http://dx.doi.org/10.1021/acs.jctc.8b00446

Abstract The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes the violation of the equipartition theorem, affecting both structural and dynamic properties. …

High-throughput screening approach for nanoporous materials genome using topological data analysis: application to zeolites

Y. Lee, S. D. Barthel, P. Dlotko, S. M. Moosavi, K. Hess, and B. Smit, High-throughput screening approach for nanoporous materials genome using topological data analysis: application to zeolites J Chem Theory Comput 14 (8), 4427  (2018) http://dx.doi.org/10.1021/acs.jctc.8b00253

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

R. Mercado, R.-S. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, and B. Smit, In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications Chem Mat. 30 (15), 5069 (2018) http://dx.doi.org/10.1021/acs.chemmater.8b01425


© Berend Smit 2018