Publications associées à Computational Quantum Chemical Studies on Radicals : from the Gas Phase to Aqueous Solution

Publications associées (38)

Resonant inelastic X-ray scattering tools to count 5 f electrons of actinides and probe bond covalency

The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding prope ...

NATURE PORTFOLIO2025

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Direct Electrical Access to the Spin Manifolds of Individual Lanthanide Atoms

Harald Brune

Lanthanide atoms show long magnetic lifetimes because of their strongly localized 4f electrons, but electrical control of their spins has been difficult because of their closed valence shell configurations. We achieved electron spin resonance of individual ...

AMER CHEMICAL SOC2025

CementFF4: Formal atomic charge polarizable force field for cementitious systems – Bulk and surface

Tecla Bottinelli Montandon, Karen Scrivener, Paul Bowen, Manuel Cordova, Ziga Casar

A general-purpose formal charge polarizable force field for cementitious systems, CementFF4, is presented. The force field includes the following species: Ca, Si, O, H, Al, Zn, OH− and H2O. The force field is a significant extension of previous force field ...

Pergamon-Elsevier Science Ltd2025

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Structure and Interactions in 1:2 K+–Crown Ether Complexes via Gas-Phase Cold UV and IR Spectroscopy

Thomas Rizzo

We obtained gas-phase UV and IR spectra of 1:2 potassium ion-crown ether (CE) complexes (benzo-15-crown-5 (B15C5), benzo-18-crown-6 (B18C6), dibenzo-18-crown-6 (DB18C6), and 18-crown-6 (18C6)) at approximately 10 K and determined the structure and intermol ...

American Chemical Society (ACS)2025

Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives

Patrick Michael Langrzyk

American Chemical Society (ACS)2025

Development of Sustainable Carbohydrate-Based Solvents by Acetal Functionalisation of Biomass

Anastasiia Komarova

Organic solvents are ubiquitous in industrial and domestic applications from the production of pharmaceuticals to household consumer products. The negative impact of most traditional solvents, especially aprotic types, on the environment, health, and safet ...

EPFL2024

Plasma-activated water retains antimicrobial properties against Escherichia coli after 72 h of storage

Laurens Joachim Balthazar Pipoz, Ivo Furno, Fabio Avino, Rita Agus, Brayden Graham Myers, Aleksandra Lavrikova

Plasma-activated water (PAW) is increasingly recognized for its bactericidal properties. To advance this technology toward practical applications and deepen the understanding of its mechanisms, it is crucial to study the storage stability of PAW, focusing ...

IOP Publishing Ltd2025

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Ona Segura Lecina

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

EPFL2024

Criticality-Enhanced Quantum Sensing with a Parametric Superconducting Resonator

Pasquale Scarlino, Fabrizio Minganti, Simone Frasca, Marco Scigliuzzo, Guillaume Beaulieu

Quantum metrology, a cornerstone of quantum technologies, exploits entanglement and superposition to achieve higher precision than classical protocols in parameter-estimation tasks. When combined with critical phenomena such as phase transitions, the diver ...

American Physical Society (APS)2025

The Mn(VII)-H2O2 oxidation process: Abatement of electron-deficient N-containing organic compounds

Urs von Gunten

Chemical oxidants applied in water treatment are electrophiles, which preferentially attack sites with higher electron density. This typically results in less efficient oxidative abatement of organic compounds with electronwithdrawing substituents. In this ...

Elsevier Science Sa2024

Constructing multicomponent cluster expansions with machine-learning and chemical embedding

Yann Lorris Müller, Anirudh Raju Natarajan

Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to a rapid increas ...

NATURE PORTFOLIO2025

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Exploring the reactivity of N-heterocyclic diazoolefins

Bastiaan Kooij

Diazo compounds of the type R1R2CN2 are widely used in organometallic catalysis and synthetic chemistry. Stable diazoolefins, R1R2C=CN2, have only been isolated recently. Diazoolefins undergo cycloaddition reactions and tend to be carbon donors when used a ...

EPFL2025

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Tuning Electronic and Optical Properties of 2D/3D Interfaces of Hybrid Perovskites through Interfacial Charge Transfer: Prediction of Higher-Efficiency Interface Solar Cells Using Hybrid-DFT Methods

Mohammad Khaja Nazeeruddin

The 2D/3D or 2D/quasi-2D composite mixed-dimensional construction of hybrid perovskite interfaces is gaining increasing attention due to their enhanced stability toward degradation without compromising the corresponding solar cell efficiency. Much of this ...

AMER CHEMICAL SOC2025

Pulsed Magnetophononics in Gapped Quantum Magnets

Baptiste Paul Eloi Demazure

One route to the control of quantum magnetism at ultrafast timescales is magnetophononics, the modulation of magnetic interactions by coherently driven lattice excitations. Theoretical studies of a gapped quantum magnet subject to continuous, single-freque ...

AMER PHYSICAL SOC2025

Oxidation processes and me

Urs von Gunten

This publication summarizes my journey in the field of chemical oxidation processes for water treatment over the last 30+ years. Initially, the efficiency of the application of chemical oxidants for micropollutant abatement was assessed by the abatement of ...

Pergamon-Elsevier Science Ltd2024

Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water

Oleg Boyarkine, Andrei Zviagin

Protein ubiquitin in its +7 charge state microhydrated by 5 and 10 water molecules has been interrogated in the gas phase by cold ion UV/IR spectroscopy. The complexes were formed either by condensing water onto the unfolded bare proteins in a temperature- ...

Amer Chemical Soc2024