First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

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Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

An electrophile-induced semipinacol rearrangement of cyclopropenylcarbinols is reported. This transformation gives access to various polyfunctionalized cyclopropanes under mild metal-free conditions. The scope of the reaction includes iodine, sulfur and se ...

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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 ...

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First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

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

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

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Modeling high-entropy transition metal alloys with alchemical compression

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Semipinacol Rearrangement of Cyclopropenylcarbinols for the Synthesis of Highly Substituted Cyclopropanes

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

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

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Hybridization driving distortions and multiferroicity in rare-earth nickelates

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

Many-body screening effects in liquid water

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models