Author: Berend Smit
Self-diffusion from a potential energy field
A. K. Mace, S. D. Barthel, and B. Smit, An automated multi-scale approach to predict self-diffusion from a potential energy field J. Chem. Theory Comput. (2019) 15 (4), 2127–2141 Doi: 10.1021/acs.jctc.8b01255 Abstract: For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems (…)
Capturing chemical intuition in synthesis
S. M. Moosavi, A. Chidambaram, L. Talirz, M. Haranczyk, K. C. Stylianou, and B. Smit, Capturing chemical intuition in synthesis of metal-organic frameworks Nat Commun 10 (1), 539 (2019) Doi: 10.1038/s41467-019-08483-9 Abstract: We report a methodology using machine learning to capture chemical intuition from a set of (partially) failed attempts to synthesize a metal-organic framework. We define chemical intuition (…)
Evaluating charge equilibration methods to generate electrostatic fields
D. Ongari, P. G. Boyd, O. Kadioglu, A. K. Mace, S. Keskin, and B. Smit, Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials J. Chem. Theory Comput. 15 (1), 382 (2019)Doi: 10.1021/acs.jctc.8b00669 Abstract: Charge equilibration (Qeq) methods estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a (…)
Hydrogen Generation and Dye Degradation Using MIL-125-NH2
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) Doi: 10.1002/adfm.201806368 Abstract: The impact of different transition metal‐based co‐catalysts toward photocatalytic water reduction when they are physically mixed with visible‐light active (…)
Flat-histogram Monte Carlo
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) Doi: 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. Thus, they have (…)
A bi-porous metal–organic framework
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 ACS Appl Mater Interfaces 10 (42), 36144 (2018) Doi: 10.1021/acsami.8b13362 Abstract: In this work, we report the synthesis of SION-8, (…)
Photocatalytic Hydrogen Generation from a Visible-light Responsive Metal-organic Framework
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 ACS Appl Mater Interfaces 10 (36), 30035 (2018) doi: 10.1021/acsami.8b10010 Abstract: We report the use of two earth abundant molybdenum sulfide-based co-catalysts, (…)