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Related publications (32)

Decarbonizing The Production of Primary Aluminium Using Renewable Resource

Aluminium is the second most widely used metal in the world, with a variety of applications ranging from transportation to food packaging and construction. While many aluminium producers target increased utilization of recycled aluminium to produce rolled ...

American Institute of Chemical Engineering2023

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

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

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Architecture-Controllable Single-Crystal Helical Self-assembly of Small-Molecule Disulfides with Dynamic Chirality

Lukas Pfeifer, Qixing Zhang

Beyond the common supramolecular helical polymers in solutions, controlling single-crystal helical self-assembly with precisely defined chirality and architectures has been challenging. Here, we report that simply merging static homochiral amino acids with ...

AMER CHEMICAL SOC2023

Biomimetic Photodegradation of Glyphosate in Carborane-Functionalized Nanoconfined Spaces

Kyriakos Stylianou, Arunraj Chidambaram

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 ...

AMER CHEMICAL SOC2023

Implementing Multi-Electron Transfer Strategies in Uranium Chemistry

Dieuwertje Katelijn Modder

In the last decades, the activation of small molecules has attracted increasing attention for their use as cheap and abundant feedstock. Low-oxidation state uranium complexes have displayed high reactivity towards small molecules thanks to their unique pro ...

EPFL2023

Multi-sample/multi-nucleus parallel polarization and monitoring enabled by a fluid path technology compatible cryogenic probe for dissolution dynamic nuclear polarization

Andrea Capozzi, Jean-Noël Hyacinthe, Thanh Phong Kevin Lê

Low throughput is one of dissolution Dynamic Nuclear Polarization (dDNP) main shortcomings. Especially for clinical and preclinical applications, where direct 13C nuclei polarization is usually pursued, it takes hours to generate one single hyperpolarized ...

Nature Research2023

Diagnosing weakly first-order phase transitions by coupling to order parameters

Jonathan D'Emidio

The hunt for exotic quantum phase transitions described by emergent fractionalized de-grees of freedom coupled to gauge fields requires a precise determination of the fixed point structure from the field theoretical side, and an extreme sensitivity to weak ...

2023

N-Terminal Selective C-H Azidation of Proline-Containing Peptides: a Platform for Late-Stage Diversification

Jérôme Waser, Raphaël Michel Henri Simonet-Davin, Emmanuelle Madeline Dominique Allouche

A methodology for the C-H azidation of N-terminal proline-containing peptides was developed employing only commercially available reagents. Peptides bearing a broad range of functionalities and containing up to 6 amino acids were selectively azidated at th ...

2022

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Lukas Pfeifer

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

CHINESE CHEMICAL SOC2022

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