In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

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JUK-8 ([Zn(oba)(pip)]n, oba2- = 4,4 '-oxybis(benzenedicarboxylate), pip = 4-pyridyl-functionalized benzene-1,3-dicarbohydrazide) is a hydrolytically stable flexible metal-organic framework. Owing to its unusual adsorptive properties, JUK-8 can be considere ...

MOFs are a class of porous crystalline materials whose unique properties have led to applicability in several fields ranging from gas adsorption to drug delivery. Despite their high potential, MOFs are usually found as fine powders, a property that can lim ...

Pt(II)-based molecular catalysts stand as a prototypical system in hydrogen evolution reactions (HER) owing to their consistently elevated activity levels. Their integration into heterogeneous systems thus provides an ideal platform to develop catalytic ma ...

Metal-organic frameworks (MOFs) are a rapidly growing class of materials that offer great promise in various applications. However, the synthesis remains challenging: for example, a range of crystal structures can often be accessed from the same building b ...

Microplastics, especially aged microplastics can become vectors of metals from environment to organisms with potential negative effects on food chain. However, a few studies focused on the bioavailability of adsorbed metals and most studies related to aged ...

The high-throughput exploration and screening of molecules for organic electronics involves either a 'top-down' curation and mining of existing repositories, or a 'bottom-up' assembly of user-defined fragments based on known synthetic templates. Both are t ...

The design of metal-organic frameworks (MOFs) having large pore sizes and volumes often requires the use of complex organic ligands, currently synthesized using costly and time-consuming palladium-catalyzed coupling chemistry. Thus, in the present work, a ...

Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The "Clean, Uniform, Refined with Automatic Tracki ...

The removal of organophosphorus (OP) herbicides fromwater hasbeen studied using adsorptive removal, chemical oxidation, electrooxidation,enzymatic degradation, and photodegradation. The OP herbicide glyphosate(GP) is one of the most used herbicides worldwi ...

Although Al-air batteries are expected to be the candidates for energy conversion systems in renewable energy market due to the higher energy density, richer reserves, and lighter mass of Al metal, the anode self-discharge is seen as a notorious issue that ...

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

The rising atmospheric level of carbon dioxide, CO2, contributes to climate change and poses urgent need to find scalable solutions both to decrease its emissions and to be able to recycle it, if the goals of Paris Agreement to limit the temperature rise a ...

Catalytic hydrogenations are important and widely applied processes for the reduction of organic compounds both in academic laboratories and in industry. To perform these reactions in sustainable and practical manner, the development and applicability of n ...

The first chapter of this thesis describe the development of a general synthesis of ynimines, an under-exploited motif in organic chemistry. In the presence of an inexpensive copper catalyst and 2,2'-biquinoline, reaction of easily accessible O-acyloximes ...

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

Oxidase-type oxidation is an attractive strategy in organic synthesis due to the use of O-2 as the terminal oxidant. Organic photocatalysis can effect metal-free oxidase chemistry. Nevertheless, current methods are limited in reaction scope, possibly due t ...

Metal-organic frameworks (MOFs) have firmly established in the field of porous materials since their early discovery in the 1990s. With a plethora of applications, these materials offer endless possibilities owing to their tunable, modular nature. The vast ...

Defect engineering in heterostructured carbon-based electrode materials has evolved as an emerging strategy to boost the electrocatalytic activity. Herein, a facile single-step route is reported to synthesize novel N-coordinated bimetal doped graphitic car ...

By taking a journey through the events that happened during Professor David A. Evans' lifetime in the context of chemical synthesis and drug discovery, this in-focus article reflects upon Professor Evans' lifelong scientific and padegogical impacts on the ...

Generating value, in the form of functional chemicals, from biomass is a critical need of today. It is expected that replacing petroleum with biomass as the source of many commodity and fine chemicals can lead the transition away from a fossil-fuel based e ...

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

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Co-Adsorption of Alcohols and Water in JUK-8 Studied Using Quasi-Equilibrated Thermodesorption

Densification and shaping of pure Cu-BTC powders using a solid-state chemical transformation

Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework

How Reproducible is the Synthesis of Zr-Porphyrin Metal-Organic Frameworks? An Interlaboratory Study

Adsorption of Copper by Naturally and Artificially Aged Polystyrene Microplastics and Subsequent Release in Simulated Gastrointestinal Fluid

Data-Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top-Down/Bottom-Up Design

A Simple, Transition Metal Catalyst-Free Method for the Design of Complex Organic Building Blocks Used to Construct Porous Metal-Organic Frameworks

In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach

Biomimetic Photodegradation of Glyphosate in Carborane-Functionalized Nanoconfined Spaces

Zinc carboxylate optimization strategy for extending Al-air battery system's lifetime

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Voltage-driven Reactivity of Liquid Ga and CuGa Nanoparticles for Electrocatalytic CO2 Reduction and Synthesis

A general and robust Ni-based nanocatalyst for selective hydrogenation reactions at low temperature and pressure

Synthesis and Applications of Ynimines and Enantioselective Total Synthesis of Artatrovirenol A

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Oxidase-Type C-H/C-H Coupling Using an Isoquinoline-Derived Organic Photocatalyst

Development of metal-organic frameworks based on N-heterocyclic ligands

N-coordinated bimetallic defect-rich nanocarbons as highly efficient electrocatalysts in advanced energy conversion applications

Go to the Board: A Journey through the Life of Professor David A. Evans

Hydro-processing of biomass using novel metal-organic framework (MOF)/polymer composite catalysts