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

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Modeling high-entropy transition metal alloys with alchemical compression

Michele Ceriotti, Guillaume André Jean Fraux, Sandip De, Nataliya Lopanitsyna

Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential application in cat ...

AMER PHYSICAL SOC2023

Semipinacol Rearrangement of Cyclopropenylcarbinols for the Synthesis of Highly Substituted Cyclopropanes

Jérôme Waser, Vladyslav Smyrnov

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 ...

2023

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Luca Binci

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

Amer Physical Soc2023

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

Valery Okatenko

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 ...

EPFL2023

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

Wendy Lee Queen, Jordi Espin Marti, Till Marian Schertenleib, Nazanin Taheri, Ilia Kochetygov, Anita Justin, Jocelyn Richard Roth, Sophia Alessandra Pache

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 ...

Wiley-VCH Verlag GmbH2023

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

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

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

Andreas Züttel, Thi Ha My Pham, Kangning Zhao, Youngdon Ko, Liping Zhong, Manhui Wei

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 ...

Royal Society of Chemistry2023

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

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Giovanni Borghi, Ngoc Linh Nguyen, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Using Complex Hydrides for Hydrogen Storage and Direct Borohydride Fuel Cells for Electricity Production

Youngdon Ko

Hydrogen storage and utilization are the technologies to achieve carbon-neutral energy systems with renewable energy sources. Among the various materials that have been investigated, complex hydrides are a material exhibiting high gravimetric hydrogen dens ...

EPFL2023

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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

Wendy Lee Queen, Jordi Espin Marti, Till Marian Schertenleib, Nazanin Taheri, Ilia Kochetygov, Anita Justin, Jocelyn Richard Roth, Sophia Alessandra Pache

Wiley-VCH Verlag GmbH2023

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

Chiheb Ben Mahmoud

EPFL2023

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

Andreas Züttel, Thi Ha My Pham, Kangning Zhao, Youngdon Ko, Liping Zhong, Manhui Wei

Royal Society of Chemistry2023