Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021 - ACS Publications
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

25 years of reticular chemistry

R Freund, S Canossa, SM Cohen… - Angewandte Chemie …, 2021 - Wiley Online Library
At its core, reticular chemistry has translated the precision and expertise of organic and
inorganic synthesis to the solid state. While initial excitement over metal–organic …

Understanding MOF flexibility: An analysis focused on pillared layer MOFs as a model system

I Senkovska, V Bon, L Abylgazina, M Mendt… - Angewandte …, 2023 - Wiley Online Library
Flexible porous frameworks are at the forefront of materials research. A unique feature is
their ability to open and close their pores in an adaptive manner induced by chemical and …

Robust atomistic modeling of materials, organometallic, and biochemical systems

S Spicher, S Grimme - Angewandte Chemie International …, 2020 - Wiley Online Library
Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal‐
organic frameworks or biological macromolecules involve complex architectures and a large …

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 …

Chemistry of soft porous crystals: structural dynamics and gas adsorption properties

S Krause, N Hosono, S Kitagawa - … Chemie International Edition, 2020 - Wiley Online Library
In this Minireview, we discuss the fundamental chemistry of soft porous crystals (SPCs) by
characterizing their common structural features and the resulting structural softness and …

Metal–organic and covalent organic frameworks as single-site catalysts

SMJ Rogge, A Bavykina, J Hajek, H Garcia… - Chemical Society …, 2017 - pubs.rsc.org
Heterogeneous single-site catalysts consist of isolated, well-defined, active sites that are
spatially separated in a given solid and, ideally, structurally identical. In this review, the …

[HTML][HTML] Recent advances, opportunities, and challenges in high-throughput computational screening of MOFs for gas separations

H Daglar, S Keskin - Coordination Chemistry Reviews, 2020 - Elsevier
In the last two decades, metal organic frameworks (MOFs) have gained significant attention
as adsorbent and membrane materials for gas separations. Due to the large number and …

The chemistry of reticular framework nanoparticles: MOF, ZIF, and COF materials

E Ploetz, H Engelke, U Lächelt… - Advanced Functional …, 2020 - Wiley Online Library
Nanoparticles have become a vital part of a vast number of established processes and
products; they are used as catalysts, in cosmetics, and even by the pharmaceutical industry …

Computational approach to molecular catalysis by 3d transition metals: challenges and opportunities

KD Vogiatzis, MV Polynski, JK Kirkland… - Chemical …, 2018 - ACS Publications
Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …