2018

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

652x367

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,  28, 1806368 (2018)

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 14 (12), 6149 (2018) http://dx.doi.org/10.1021/acs.jctc.8b00534

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

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. 14 (10), 5262  (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)

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

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

oc-2018-001578_0006

S. M. Moosavi, P. G. Boyd, L. Sarkisov, and B. Smit, Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids ACS Central Sci. 4 (7), 832 (2018) http://dx.doi.org/10.1021/acscentsci.8b00157

Abstract: Metal–organic frameworks (MOFs) have emerged as versatile materials for applications ranging from gas separation and storage, catalysis, and sensing. …

Porous Metal–Organic Framework@Polymer Beads for Iodine Capture and Recovery Using a Gas‐Sparged Column

adfm201801596-gra-0001-m

B. Valizadeh, T. N. Nguyen, B. Smit, and K. C. Stylianou, Porous Metal–Organic Framework@Polymer Beads for Iodine Capture and Recovery Using a Gas‐Sparged Column Adv Funct Mater, 28 (30), 1801596 (2018) http://dx.doi.org/10.1002/adfm.201801596

Lanthanide-based Near-Infrared Emitting Metal-Organic Frameworks with Tunable Excitation Wavelengths and High Quantum Yields

T. N. Nguyen, G. Capano, A. Gladysiak, F. Ebrahim, S. Eliseeva, A. Chidambaram, B. Valizadeh, S. Petoud, B. Smit, and K. Stylianou, Lanthanide-based Near-Infrared Emitting Metal-Organic Frameworks with Tunable Excitation Wavelengths and High Quantum Yields

Carbon capture and storage (CCS): the way forward

Get

M. Bui, C. S. Adjiman, A. Bardow, E. J. Anthony, A. Boston, S. Brown, P. S. Fennell, S. Fuss, A. Galindo, L. A. Hackett, J. P. Hallett, H. J. Herzog, G. Jackson, J. Kemper, S. Krevor, G. C. Maitland, M. Matuszewski, I. S. Metcalfe, C. Petit, G. Puxty, J. …

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

oc-2017-005555_0008

M. Witman, S. Ling, P. Boyd, S. Barthel, M. Haranczyk, B. Slater, and B. Smit, Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites ACS Cent Sci 4 (2), 235 (2018) http://dx.doi.org/10.1021/acscentsci.7b00555

Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal–Organic Frameworks

ic-2017-02761h_0010

A. Gładysiak, T. N. Nguyen, S. L. Anderson, P. G. Boyd, R. G. Palgrave, J. Bacsa, B. Smit, M. J. Rosseinsky, and K. C. Stylianou, Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal–Organic Frameworks

Distinguishing metal-organic frameworks

S. Barthel, E. V. Alexandrov, D. M. Proserpio, and B. Smit, Distinguishing metal-organic frameworks Cryst. Growth Des. 18 (3), 1738  (2018) http://dx.doi.org/10.1021/acs.cgd.7b01663

We consider two metal-organic frameworks as identical if they share the same bond network respecting the atom types. …

Photocatalytic Hydrogen Generation from a Visible-Light Responsive Metal-Organic Framework System: The Impact of Nickel Phosphide Nanoparticles

S. Kampouri, T. N. Nguyen, C. Ireland, B. Valizadeh, F. Ebrahim, G. Capano, D. Ongari, M. Mace, N. Guijarro, K. Sivula, A. Sienkiewicz, L. Forro, B. Smit, and K. Stylianou, Photocatalytic Hydrogen Generation from a Visible-Light Responsive Metal-Organic Framework System: The Impact of Nickel Phosphide Nanoparticles

Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc)

A. C. Forse, M. I. Gonzalez, R. L. Siegelman, V. J. Witherspoon, S. Jawahery, R. Mercado, P. J. Milner, J. D. Martell, B. Smit, B. Blümich, J. R. Long, and J. A. Reimer, Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc) J Am Chem Soc

Text Mining Metal-Organic Framework Papers

S. Park, B. Kim, S. Choi, P. G. Boyd, B. Smit, and J. Kim, Text Mining Metal-Organic Framework Papers J. Chem. Inf. Model. 58 (2), 244 (2018) http://dx.doi.org/10.1021/acs.jcim.7b00608

Abstract: We have developed a simple text mining algorithm that allows us to identify surface area and pore volumes of metal-organic frameworks using manuscript html files as inputs. …


© Berend Smit 2019