Electronic structure modeling of metal–organic frameworks

JL Mancuso, AM Mroz, KN Le, CH Hendon - Chemical reviews, 2020 - ACS Publications
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Performance-based screening of porous materials for carbon capture

AH Farmahini, S Krishnamurthy, D Friedrich… - Chemical …, 2021 - ACS Publications
Computational screening methods have changed the way new materials and processes are
discovered and designed. For adsorption-based gas separations and carbon capture, recent …

Towards artificial molecular factories from framework-embedded molecular machines

S Krause, BL Feringa - Nature Reviews Chemistry, 2020 - nature.com
Controlling cooperativity, synchronization, amplification and translation of intermolecular
and intramolecular dynamics over different length scales for applications in stimuli …

Exchange controlled triplet fusion in metal–organic frameworks

DG Ha, R Wan, CA Kim, TA Lin, L Yang… - Nature Materials, 2022 - nature.com
Triplet-fusion-based photon upconversion holds promise for a wide range of applications,
from photovoltaics to bioimaging. The efficiency of triplet fusion, however, is fundamentally …

MOFs in the time domain

DJ Cerasale, DC Ward, TL Easun - Nature Reviews Chemistry, 2022 - nature.com
Many of the proposed applications of metal–organic framework (MOF) materials may fail to
materialize if the community does not fully address the difficult fundamental work needed to …

The role of phonons in switchable MOFs: a model material perspective

AEJ Hoffman, I Senkovska, L Abylgazina… - Journal of Materials …, 2023 - pubs.rsc.org
The large cell volume changes of switchable metal–organic frameworks (MOFs) render them
as promising functional materials. Low-frequency phonon modes are known to influence the …

Spin and phonon design in modular arrays of molecular qubits

CJ Yu, S Von Kugelgen, MD Krzyaniak, W Ji… - Chemistry of …, 2020 - ACS Publications
The transformative applications of quantum information science (QIS) require precise design
and integration of networks of qubits, the fundamental units of QIS systems. Chemical …

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 …

Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions

AEJ Hoffman, I Senkovska, J Wieme, A Krylov… - Journal of Materials …, 2022 - pubs.rsc.org
Phase transitions in flexible metal–organic frameworks or soft porous crystals are mediated
by low-frequency phonons or rigid-unit modes. The alteration of specific building blocks may …

Large-scale free energy calculations on a computational metal–organic frameworks database: toward synthetic likelihood predictions

R Anderson, DA Gómez-Gualdrón - Chemistry of Materials, 2020 - ACS Publications
Metal–organic frameworks (MOFs) have captivated the research community because of their
modular crystal structure that can be tailored to suit diverse applications. However …