Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021 - ACS Publications
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Methane storage in metal–organic frameworks

Y He, W Zhou, G Qian, B Chen - Chemical Society Reviews, 2014 - pubs.rsc.org
Natural gas (NG), whose main component is methane, is an attractive fuel for vehicular
applications. Realization of safe, cheap and convenient means and materials for high …

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

D Dubbeldam, S Calero, DE Ellis, RQ Snurr - Molecular Simulation, 2016 - Taylor & Francis
A new software package, RASPA, for simulating adsorption and diffusion of molecules in
flexible nanoporous materials is presented. The code implements the latest state-of-the-art …

Hybrid porous solids: past, present, future

G Férey - Chemical Society Reviews, 2008 - pubs.rsc.org
This critical review will be of interest to the experts in porous solids (including catalysis), but
also solid state chemists and physicists. It presents the state-of-the-art on hybrid porous …

Metal− organic frameworks with exceptionally high capacity for storage of carbon dioxide at room temperature

AR Millward, OM Yaghi - Journal of the American Chemical …, 2005 - ACS Publications
Metal− organic frameworks (MOFs) show high CO2 storage capacity at room temperature.
Gravimetric CO2 isotherms for MOF-2, MOF-505, Cu3 (BTC) 2, MOF-74, IRMOFs-11,-3,-6 …

Evaluating metal–organic frameworks for natural gas storage

JA Mason, M Veenstra, JR Long - Chemical Science, 2014 - pubs.rsc.org
Metal–organic frameworks have received significant attention as a new class of adsorbents
for natural gas storage; however, inconsistencies in reporting high-pressure adsorption data …

[HTML][HTML] Recent advances in computational modeling of MOFs: From molecular simulations to machine learning

H Demir, H Daglar, HC Gulbalkan, GO Aksu… - Coordination Chemistry …, 2023 - Elsevier
The reticular chemistry of metal–organic frameworks (MOFs) allows for the generation of an
almost boundless number of materials some of which can be a substitute for the traditionally …

Strategies for hydrogen storage in metal–organic frameworks

JLC Rowsell, OM Yaghi - Angewandte Chemie International …, 2005 - Wiley Online Library
Increased attention is being focused on metal–organic frameworks as candidates for
hydrogen storage materials. This is a result of their many favorable attributes, such as high …

Effect of organic-matter type and thermal maturity on methane adsorption in shale-gas systems

T Zhang, GS Ellis, SC Ruppel, K Milliken, R Yang - Organic geochemistry, 2012 - Elsevier
A series of methane (CH4) adsorption experiments on bulk organic rich shales and their
isolated kerogens were conducted at 35° C, 50° C and 65° C and CH4 pressure of up to …

Potential applications of metal-organic frameworks

RJ Kuppler, DJ Timmons, QR Fang, JR Li… - Coordination Chemistry …, 2009 - Elsevier
Metal-organic frameworks have received much attention in recent years especially as newly
developed porous materials. As such, they possess a wide array of potential applications …