Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications
Advanced Materials, EarlyView.This review highlights the significance of molecular simulations in expanding the understanding of metal–organic frameworks (MOFs) and improving their gas adsorption applications. The historical development and implementation of molecular simulations in the MOF field are given, high‐throughput computational screening studies used to unlock the ...
Hilal Daglar +3 more
wiley +1 more source
A Semantic Generalization of Shannon's Information Theory and Applications. [PDF]
Entropy (Basel)Lu C.
europepmc +1 more source
Advancing from MOFs and COFs to Functional Macroscopic Porous Constructs
Advanced Materials, EarlyView.This review study investigates the recent progress and methodologies for manufacturing metal–organic framework (MOF) or covalent–organic framework (COF)‐based 3D structured macroscopic porous constructs with high structural integrity, providing the possibility to control their porosity across dimensions.
Seyyed Alireza Hashemi +8 more
wiley +1 more source
Computational Modeling of Reticular Materials: The Past, the Present, and the Future
Advanced Materials, EarlyView.Reticular materials are advanced materials with applications in emerging technologies. A thorough understanding of material properties at operating conditions is critical to accelerate the deployment at an industrial scale. Herein, the status of computational modeling of reticular materials is reviewed, supplemented with topical examples highlighting ...
Wim Temmerman +3 more
wiley +1 more source
An Extended Energy-Biased Aggregation-Volume-Bias Monte Carlo (EB-AVBMC) Method for Nucleation Simulation of a Reactive Water Potential. [PDF]
J Chem Theory ComputCamposano AVC +3 more
europepmc +1 more source
Structural Control of Photoconductivity in a Flexible Titanium‐Organic Framework
Advanced Materials, EarlyView.The concept of flexibility is extended to titanium frameworks and use it to gain control over charge transport. MUV‐35 is a flexible doubly interpenetrated framework that can shrink spontaneously its volume by ≈40% to afford a photoconductive, porous state that is thermodynamically favored by non‐covalent interactions. Abstract The soft nature of Metal‐
Clara Chinchilla‐Garzón +6 more
wiley +1 more source
Adaptive resetting for informed search strategies and the design of non-equilibrium steady-states. [PDF]
Nat CommunKeidar TD +3 more
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Symmetry is the Key to the Design of Reticular Frameworks
Advanced Materials, EarlyView.Computational prediction of the molecular structure of porous materials, particularly reticular framework materials such as MOFs and COFs, remains a significant challenge. Considering the symmetry of the building blocks that form the desired material, and a similarity score with existing experimentally characterized structures, helps identify promising
Andrea Darù +3 more
wiley +1 more source
Novel extensions of k-harmonically convex functions and their applications in information science. [PDF]
PLoS OneFahad A, Furuichi S, Ali Z, Wang Y.
europepmc +1 more source
State‐of‐the‐Art, Insights, and Perspectives for MOFs‐Nanocomposites and MOF‐Derived (Nano)Materials
Advanced Materials, EarlyView.Different approaches to MOF‐NP composite formation, such as ship‐in‐a‐bottle, bottle‐around‐the‐ship and in situ one‐step synthesis, are used. Owing to synergistic effects, the advantageous features of the components of the composites are beneficially combined, and their individual drawbacks are mitigated.
Stefanos Mourdikoudis +6 more
wiley +1 more source