Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
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 …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
25 years of reticular chemistry
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 …
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
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 …
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 …
organic frameworks or biological macromolecules involve complex architectures and a large …
Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Chemistry of soft porous crystals: structural dynamics and gas adsorption properties
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 …
characterizing their common structural features and the resulting structural softness and …
Metal–organic and covalent organic frameworks as single-site catalysts
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 …
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
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 …
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
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 …
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
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 …
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …