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 …

Theoretical studies of metal-organic frameworks: Calculation methods and applications in catalysis, gas separation, and energy storage

G Hai, H Wang - Coordination Chemistry Reviews, 2022 - Elsevier
Abstract Metal-organic frameworks (MOFs), a functional material with a large specific surface
area and high porosity have attracted increasing attention for their great potential in various …

Computational studies of photocatalysis with metal–organic frameworks

XP Wu, I Choudhuri, DG Truhlar - Energy & Environmental …, 2019 - Wiley Online Library
Metal–organic frameworks (MOFs) as photocatalysts and photocatalyst supports combine
several advantages of homogeneous and heterogeneous catalyses, including stability, post …

Imparting Multifunctionality by Utilizing Biporosity in a Zirconium‐Based Metal–Organic Framework

A Jadhav, K Gupta, P Ninawe… - Angewandte Chemie …, 2020 - Wiley Online Library
In this work, we have synthesized nanocomposites made up of a metal–organic framework
(MOF) and conducting polymers by polymerization of specialty monomers such as pyrrole …

[HTML][HTML] Molecular dye-sensitized photocatalysis with metal-organic framework and metal oxide colloids for fuel production

PM Stanley, J Warnan - Energies, 2021 - mdpi.com
Colloidal dye-sensitized photocatalysis is a promising route toward efficient solar fuel
production by merging properties of catalysis, support, light absorption, and electron …

Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications

M Mahmoudi Gahrouei, N Vlastos… - Journal of Chemical …, 2024 - ACS Publications
Recent studies have shown that metal− organic frameworks (MOFs) have potential as
thermoelectric materials, and the topic has received increasing attention. The main …

[PDF][PDF] Angewandte

A Jadhav, K Gupta, P Ninawe, N Ballav - academia.edu
Akzeptierter Artikel Page 1 Angewandte Eine Zeitschrift der Gesellschaft Deutscher Chemiker
www.angewandte.de Chemie Akzeptierter Artikel Titel: Imparting Multi-functionality by Utilizing …

Modulation of Electrical and Thermal Conductivity in Metal-Organic Framework by Conducting Polymer

A JADHAV - 2019 - dr.iiserpune.ac.in
Metal-Organic Frameworks (MOFs) are well explored candidates in numerous fields such as
gas storage, separation, sensing and more, however, most of them are intrinsically …

[引用][C] Theoretical Studies of Metal-Organic Frameworks: Calculation Methods and Applications in Catalysis, Gas Separation and Battery

G Hai, X Liu - Gas Separation and Battery