Engineering metal–organic frameworks for adsorption-based gas separations: From process to atomic scale
Metal–organic frameworks (MOFs) are the object of intense research targeting their
deployment as adsorbents for a wide range of gas separations, such as CO2 capture …
deployment as adsorbents for a wide range of gas separations, such as CO2 capture …
Structural crystal engineering for energy: Unleashing the potential of metal-organic frameworks for photocatalytic reduction of carbon dioxide
S Subbareddy, SA Shivamurthy, SB Ravikumar… - Materials Today …, 2024 - Elsevier
Metal-organic frameworks (MOFs) are unique materials with unparalleled potential in
various domains ranging from catalysis to gas storage. The captivating synergy between …
various domains ranging from catalysis to gas storage. The captivating synergy between …
Linker substituents control the thermodynamic stability in metal–organic frameworks
We report the first systematic experimental and theoretical study of the relationship between
the linker functionalization and the thermodynamic stability of metal–organic frameworks …
the linker functionalization and the thermodynamic stability of metal–organic frameworks …
Structural elucidation of microcrystalline MOFs from powder X-ray diffraction
J Martí-Rujas - Dalton Transactions, 2020 - pubs.rsc.org
Metal organic frameworks (MOFs), also known as coordination polymers/networks, have
experienced a rapid upsurge in the last 20 years in part due to the precise visualization of …
experienced a rapid upsurge in the last 20 years in part due to the precise visualization of …
[HTML][HTML] stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery
Computational software workflows are emerging as all-in-one solutions to speed up the
discovery of new materials. Many computational approaches require the generation of …
discovery of new materials. Many computational approaches require the generation of …
Experimentally validated ab initio crystal structure prediction of novel metal–organic framework materials
First-principles crystal structure prediction (CSP) is the most powerful approach for materials
discovery, enabling the prediction and evaluation of properties of new solid phases based …
discovery, enabling the prediction and evaluation of properties of new solid phases based …
Coordination sphere hydrogen bonding as a structural element in metal–organic Frameworks
CS Hawes - Dalton Transactions, 2021 - pubs.rsc.org
In the design of new metal–organic frameworks, the constant challenges of framework
stability and structural predictability continue to influence ligand choice in favour of well …
stability and structural predictability continue to influence ligand choice in favour of well …
Porous isoreticular non-metal organic frameworks
M O'Shaughnessy, J Glover, R Hafizi, M Barhi… - Nature, 2024 - nature.com
Metal–organic frameworks (MOFs) are useful synthetic materials that are built by the
programmed assembly of metal nodes and organic linkers. The success of MOFs results …
programmed assembly of metal nodes and organic linkers. The success of MOFs results …
Precision-engineered metal–organic frameworks: fine-tuning reverse topological structure prediction and design
Digital discoveries of metal–organic frameworks (MOFs) have been significantly advanced
by the reverse topological approach (RTA). The node-and-linker assembly strategy allows …
by the reverse topological approach (RTA). The node-and-linker assembly strategy allows …
Challenges and opportunities in atomistic simulations of glasses: a review
Atomistic modeling and simulations have been pivotal in our understanding of the glassy
state. Indeed, atomistic modeling offers direct access to the structure and dynamics of atoms …
state. Indeed, atomistic modeling offers direct access to the structure and dynamics of atoms …