Publications related to Structural properties and photoreactivity relationships of substituted phenols in TiO2 suspensions

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

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

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

David Lyndon Emsley, Federico De Biasi, Yu Rao, Dominik Józef Kubicki, Amrit Venkatesh

The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transpo ...

2023

Five-Membered Rings Create Off-Zero Modes in Nanographene

Oleg Yazyev, Kristians Cernevics, Ziyi Wang

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Washington2023

Photochemical oxidation of phenols and anilines mediated by phenoxyl radicals in aqueous solution

Urs von Gunten, Silvio Canonica, Stephanie Christa Remke

Reactive intermediates formed upon irradiation of chromophoric dissolved organic matter (CDOM) contribute to the degradation of various organic contaminants in surface waters. Besides well-studied "short-lived" photo oxidants, such as triplet state CDOM (3 ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Cavity Quantum Electrodynamics with strongly correlated fermions

Kevin Etienne Robert Roux

This thesis presents the first cavity quantum electrodynamics experiments performed with a degenerate gas of

^6

Li with strong atom-atom interactions. The first part of this manuscript describes the design and the building of the apparatus that has been e ...

EPFL2022

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Ksenia Briling, Alberto Fabrizio

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

Phototransformation of Organic Contaminants in Aquatic Systems: Characterization of Long-Lived Photooxidants Derived from Dissolved Organic Matter

Stephanie Christa Remke

The increasing interest in the fate of organic contaminants in the aquatic environment requires the elucidation of relevant abiotic transformation processes. These processes often involve the ubiquitous dissolved organic matter (DOM), a complex mixture of ...

EPFL2021

Nuclear Quantum Effects: Fast and Accurate

Venkat Kapil

Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...

EPFL2020

Investigation of the fine structure of antihydrogen

Shirit Cohen

At the historic Shelter Island Conference on the Foundations of Quantum Mechanics in 1947, Willis Lamb reported an unexpected feature in the fine structure of atomic hydrogen: a separation of the 2S(1/2) and 2P(1/2) states(1). The observation of this separ ...

2020

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Ksenia Briling, Alberto Fabrizio, Andrea Grisafi

Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density ...

2020

Structural properties and photoreactivity relationships of substituted phenols in TiO2 suspensions

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

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

Five-Membered Rings Create Off-Zero Modes in Nanographene

Photochemical oxidation of phenols and anilines mediated by phenoxyl radicals in aqueous solution

Cavity Quantum Electrodynamics with strongly correlated fermions

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Phototransformation of Organic Contaminants in Aquatic Systems: Characterization of Long-Lived Photooxidants Derived from Dissolved Organic Matter

Nuclear Quantum Effects: Fast and Accurate

Investigation of the fine structure of antihydrogen

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

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

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

Nuclear Quantum Effects: Fast and Accurate

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Cavity Quantum Electrodynamics with strongly correlated fermions

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Investigation of the fine structure of antihydrogen

Photochemical oxidation of phenols and anilines mediated by phenoxyl radicals in aqueous solution

Phototransformation of Organic Contaminants in Aquatic Systems: Characterization of Long-Lived Photooxidants Derived from Dissolved Organic Matter

Five-Membered Rings Create Off-Zero Modes in Nanographene