Publication

Shallow and deep trap states of solvated electrons in methanol and their formation, electronic excitation, and relaxation dynamics

Publications associées (40)

Validation of GBS plasma turbulence simulation of the TJ-K stellarator

We present a validation of a three-dimensional, two-fluid simulation of plasma turbulence in the TJ-K stellarator, a low temperature plasma experiment ideally suited for turbulence measurements. The simulation is carried out by the GBS code, recently adapt ...

IOP Publishing Ltd2023

PINION: physics-informed neural network for accelerating radiative transfer simulations for cosmic reionization

Jean-Paul Richard Kneib, Michele Bianco

With the advent of the Square Kilometre Array Observatory (SKAO), scientists will be able to directly observe the Epoch of Reionization by mapping the distribution of neutral hydrogen at different redshifts. While physically motivated results can be simula ...

OXFORD UNIV PRESS2023

Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters

Maria Letizia Merlini

In the last years, it has been demonstrated a link between the overload of metal ions inside nervous system cells and the onset of severe neurodegenerative diseases. This prompted the investigation of the structural and functional properties of transporter ...

EPFL2022

Synthesis, structural characterization, and coordination chemistry of imidazole-based alkylidene ketenes

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Paul Varava, Wolfram Feuerstein

Alkylidene ketenes typically display high intrinsic reactivity, impeding isolation on a preparative scale. Herein, we report the synthesis of alkylidene ketenes by reaction of imidazole-based diazoolefins with carbon monoxide. The good thermal stability of ...

2021

Structure-Property Relationships of Microphase-Separated Metallosupramolecular Polymers

Emad Oveisi, Stephen Schrettl

The structural, thermomechanical, and viscoelastic properties of metallosupramolecular polymers (MSPs) can be controlled through the choice of the multiligand monomer and the nature of the metal salt from which these materials are assembled. This versatili ...

AMER CHEMICAL SOC2020

Picometer Resolution Structure of the Coordination Sphere in the Metal-Binding Site in a Metalloprotein by NMR

David Lyndon Emsley, Andrea Bertarello

Most of our understanding of chemistry derives from atomic-level structures obtained with single-crystal X-ray diffraction. Metal centers in X-ray structures of small organometallic or coordination complexes are often extremely well-defined, with errors in ...

2020

Probabilistic Deep Learning on Spheres for Weather/Climate Applications

Wentao Feng

The climate and weather are modeled by running computer simulations. In a data-driven approach, scientists tailor the simulation to resemble reality (partly through an understanding of the physical processes, partly through their parameterization). With th ...

2020

Numerical Simulations of Pulsating Heat Pipes, Part 2: Comparison to Experimental Data

John Richard Thome, Jackson Braz Marcinichen, Philippe Aubin, Raffaele Luca Amalfi, Filippo Cataldo

Due to the local pulsating/transient nature and complex thermal-hydraulic coupling of a closed loop pulsating heat pipe (CLPHP), there is a need to develop an effective simulation code capable to design and predict the local and overall thermal performance ...

IEEE2019

Computational characteristics and hardware implications of brain tissue simulations

Francesco Cremonesi

Understanding the link between the brain's anatomy and its function through computer simulations of neural tissue models is a widely used approach in computational neuroscience. This technique enables rapid prototyping and testing of hypotheses, allowing r ...

EPFL2019

Biodegradable dendrimer functionalized carbon nanotube-hybrids for biomedical applications

Lakshmi Devi Chakkarapani

In the present study, biodegradable poly(amidoamine) dendrimers (PAMAM G1/G2/G3) was covalently functionalized with carbon nanotubes (CNTs) and nanostructured hydroxyapatite was immobilized onto CNTs-PAMAM matrix through coordination bond between the -NH2 ...

2019

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