Post-synthetic modifications (PSM)-induced defects in hybrid metal-organic frameworks (MOFs) to unleash potential in gas separation membrane applications

GM Choi, M Mandal, HJ Jung, J Panda, YJ Kwon… - Journal of Materials …, 2024 - Elsevier
Metal-organic frameworks (MOFs) are a subclass of porous materials that have gained
considerable attention recently due to their unique properties and potential applications …

Covalent organic framework atropisomers with multiple gas-triggered structural flexibilities

C Kang, Z Zhang, S Kusaka, K Negita, AK Usadi… - Nature Materials, 2023 - nature.com
Covalent organic frameworks (COFs) are emerging crystalline porous polymers, showing
great potential for applications but lacking gas-triggered flexibility. Atropisomerism was …

Computational modeling of reticular materials: The past, the present, and the future

W Temmerman, R Goeminne, KS Rawat… - Advanced …, 2024 - Wiley Online Library
Reticular materials rely on a unique building concept where inorganic and organic building
units are stitched together giving access to an almost limitless number of structured ordered …

Isotope-selective pore opening in a flexible metal-organic framework

L Bondorf, JL Fiorio, V Bon, L Zhang, M Maliuta… - Science …, 2022 - science.org
Flexible metal-organic frameworks that show reversible guest-induced phase transitions
between closed and open pore phases have enormous potential for highly selective, energy …

Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials

V Zaverkin, D Holzmüller, H Christiansen… - npj Computational …, 2024 - nature.com
Efficiently creating a concise but comprehensive data set for training machine-learned
interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses …

Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

GM Piccini, MS Lee, SF Yuk, D Zhang… - Catalysis Science & …, 2022 - pubs.rsc.org
Ab initio molecular dynamics simulations combined with enhanced sampling techniques are
becoming widespread methods to investigate chemical phenomena in catalytic systems …

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

J Wieme, K Lejaeghere, G Kresse… - Nature …, 2018 - nature.com
Temperature-responsive flexibility in metal-organic frameworks (MOFs) appeals to the
imagination. The ability to transform upon thermal stimuli while retaining a given crystalline …

MIL‐53 and its isoreticular analogues: a review of the chemistry and structure of a prototypical flexible metal‐organic framework

F Millange, RI Walton - Israel Journal of Chemistry, 2018 - Wiley Online Library
We present a review of the structural chemistry of metal‐organic framework materials with
the MIL‐53 type structure. This family of materials is well‐known for its structural flexibility …

Spiers Memorial Lecture: Coordination networks that switch between nonporous and porous structures: an emerging class of soft porous crystals

SQ Wang, S Mukherjee, MJ Zaworotko - Faraday Discussions, 2021 - pubs.rsc.org
Coordination networks (CNs) are a class of (usually) crystalline solids typically comprised of
metal ions or cluster nodes linked into 2 or 3 dimensions by organic and/or inorganic linker …

The use of collective variables and enhanced sampling in the simulations of existing and emerging microporous materials

K Stracke, JD Evans - Nanoscale, 2024 - pubs.rsc.org
Microporous materials, including zeolites, metal–organic frameworks, and cage compounds,
offer diverse functionalities due to their unique dynamics and guest confinement properties …