Publications associées à Extent-based Kinetic Identification using Spectroscopic Measurements and Multivariate Calibration

Publications associées (42)

Multi-octave bandwidth supercontinuum generation in crystalline Aluminum Nitride-on-sapphire waveguides

Nicolas Grandjean, Camille Sophie Brès, Jean-François Carlin, Raphaël Butté, Samantha Sbarra, Samuele Brunetta

Applications such as optical clocks, gas spectroscopy, and optical coherent tomography stand to benefit significantly from the integration of on-chip supercontinuum sources. Materials exhibiting both second- and third-order nonlinearities are particularly ...

International Society for Optical Engineering2025

CO Adsorption Dynamics during CO2 Electrolysis in Aprotic Organic Electrolytes

Qiucheng Xu

Carbon dioxide electrolysis (CO 2 E) in fully aprotic organic electrolytes primarily yields oxalate (C 2 O 4 2−), carbon monoxide (CO), and carbonate (CO 3 2−). To understand this system, we investigated the adsorption dynamics in the CO adsorption region ...

American Chemical Society (ACS)2025

Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?

Jiri Vanicek, Alan Scheidegger

Coherent superposition of electronic states, created by ionizing a molecule, can initiate ultrafast dynamics of the electron density. Correlation between nuclear and electron motions, however, typically dissipates the electronic coherence in only a few fem ...

NAS2025

Optical Spatial Dispersion Via Wannier Interpolation

Stepan Tsirkin

We present a numerical implementation, based on Wannier interpolation, of a Kubo-Greenwood formalism for computing the spatially dispersive optical conductivity in crystals at first order in the wave vector of light. This approach is more efficient than di ...

AMER PHYSICAL SOC2025

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

David Daniel Girardier, Fabio Pietrucci, Sara Bonella

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

Towards Quantitative Terahertz Characterisation of Zinc Phosphide Thin Films for Photovoltaic Applications

Anna Fontcuberta i Morral, Jean-Baptiste Leran, Simon Robert Escobar Steinvall, Elias Zsolt Stutz, Rajrupa Paul, Mirjana Dimitrievska, Léa Buswell

The earth-abundant and non-toxic material Zinc phosphide (Zn3P2) is a promising candidate for solar cell applications. However, growth of defect-free, high-quality thin films on substrates that can integrate with current technology (e.g. silicon) remains c ...

IEEE Computer Society2024

Oxidative Water Treatment: The Track Ahead

Urs von Gunten

Chemical oxidation has been applied in municipal water treatment for more than a century, initially for disinfection. In the early decades, chlorine disinfection was adopted in the fight against waterborne disease. However, the oxidative properties of chlo ...

2023

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

Reactivity of Bromine Radical with Dissolved Organic Matter Moieties and Monochloramine: Effect on Bromate Formation during Ozonation

Urs von Gunten, Sung Eun Lim

Bromine radical (Br center dot) has been hypothesized to be a key intermediate of bromate formation during ozonation. Once formed, Br center dot further reacts with ozone to eventually form bromate. However, this reaction competes with the reaction of Br c ...

AMER CHEMICAL SOC2023

Innovative thermophysical characterization of an ATF composite cladding: the case of silicon carbide

Andrea Cavaliere

Nuclear power is a powerful technology that plays an important role in the fight against climate change, and research is continuously engaged in studies that could further improve its safety. After the Fukushima accident, Accident Tolerant Fuels research h ...

EPFL2024

Advancing Glycan Analysis: Cryogenic Ion Spectroscopy for Database-Driven Identification

Ali H Abikhodr

Glycans play a pivotal role in both physiological processes; however, the field of glycobiology remains relatively understudied within biochemistry. The intricate complexity of glycans, coupled with their abundance of isomeric forms, presents formidable ch ...

EPFL2023

Synthesis of Fluorescent Cyclic Peptides via Gold(I)-Catalyzed Macrocyclization

Jérôme Waser, Aleksandra Radenovic, Beat Fierz, Nathan Cyprien Arsène Ronceray, Xingyu Liu, Wei Cai

Rapid and efficient cyclization methods that form structurally novel peptidic macrocycles are of high importance for medicinal chemistry. Herein, we report the first gold(I)-catalyzed macrocyclization of peptide-EBXs (ethynylbenziodoxolones) via C2-Trp C–H ...

2023

IFUM integrated field spectroscopy of ten M104 satellite galaxy candidates

Oliver Müller

We report the spectroscopic analysis of 10 satellite galaxy candidates in the sphere of influence of the Sombrero galaxy (M104, NGC4594), based on data obtained with IFUM (integral field units for Magellan). Based on their newly observed recessional veloci ...

OXFORD UNIV PRESS2024

The elliptical Ornstein-Uhlenbeck process

Sofia Charlotta Olhede

We introduce the elliptical Ornstein-Uhlenbeck (OU) process, which is a generalisation of the well-known univariate OU process to bivariate time series. This process maps out elliptical stochastic oscillations over time in the complex plane, which are obse ...

INT PRESS BOSTON, INC2023

Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics

Jiri Vanicek, Zhan Tong Zhang

We present a numerically exact approach for evaluating vibrationally resolved electronic spectra at finite temperatures using the coherence thermofield dynamics. In this method, which avoids implementing an algorithm for solving the von Neumann equation fo ...

2024

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

Harald Brune, Hao Yin

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Amer Chemical Soc2024

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023

Overview of physics results from MAST upgrade towards core-pedestal-exhaust integration

Olivier Sauter, Holger Reimerdes, Christian Gabriel Theiler, Federico Alberto Alfredo Felici, Matteo Vallar, Samuele Mazzi

Recent results from MAST Upgrade are presented, emphasising understanding the capabilities of this new device and deepening understanding of key physics issues for the operation of ITER and the design of future fusion power plants. The impact of MHD instab ...

IOP Publishing Ltd2024

Nanocavities for Molecular Optomechanics: Their Fundamental Description and Applications

Christophe Marcel Georges Galland

Vibrational Raman scattering-a process where light exchanges energy with a molecular vibration through inelastic scattering-is most fundamentally described in a quantum framework where both light and vibration are quantized. When the Raman scatterer is emb ...

AMER CHEMICAL SOC2024

Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

Pierre Gönczy, Niccolo Banterle

The Spindle Assembly Abnormal Protein 6 (SAS-6) forms dimers, which then self-assemble into rings that are critical for the nine-fold symmetry of the centriole organelle. It has recently been shown experimentally that the self-assembly of SAS-6 rings is st ...

AIP Publishing2023