Publications related to Photophysical and Computational Analysis of a Symmetrical Fluorene-Based Janus Dione Derivative

Applications of the thawed Gaussian approximation to electronic spectroscopy

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

EPFL2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Linear Recursive State Estimation of Hybrid and Unbalanced AC/DC Micro-Grids using Synchronized Measurements

Mario Paolone, Willem Lambrichts

In this paper, we present an exact (i. e. non-approximated) and linear measurement model for hybrid AC/DC microgrids for recursive state estimation (SE). More specifically, an exact linear model of a voltage source converter (VSC) is proposed. It relies on ...

New York2023

Linear Recursive State Estimation of Hybrid and Unbalanced AC/DC Micro-Grids using Synchronized Measurements

Mario Paolone, Willem Lambrichts

In this paper, we present an exact (i.e. non-approximated) and linear measurement model for hybrid AC/DC micro-grids for recursive state estimation (SE). More specifically, an exact linear model of a voltage source converter (VSC) is proposed. It relies on ...

2022

Asymptotic Errors for Teacher-Student Convex Generalized Linear Models (Or: How to Prove Kabashima’s Replica Formula)

Florent Gérard Krzakala, Alia Abbara

There has been a recent surge of interest in the study of asymptotic reconstruction performance in various cases of generalized linear estimation problems in the teacher-student setting, especially for the case of i.i.d standard normal matrices. Here, we g ...

2022

Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations

Jiri Vanicek, Tomislav Begusic

Understanding light-induced processes in biological and human-made molecular systems is one of the main goals of physical chemistry. It has been known for years that the photoinduced dynamics of atomic nuclei can be studied by looking at the vibrational su ...

2021

Efficient ab initio semiclassical dynamics for linear and nonlinear electronic spectroscopy

Tomislav Begusic

Molecular spectroscopy is an essential experimental technique in both fundamental physical sciences and applied research. For example, electronic spectroscopy, in which light induces a change in the electronic state of a molecule, is a powerful tool for st ...

EPFL2021

Imaging-based spectrometer-less optofluidic biosensors based on dielectric metasurfaces for detecting extracellular vesicles

Michele De Palma, Hatice Altug, Chiara Cianciaruso, Filiz Yesilköy, Yasaman Jahani, Eduardo Romero Arvelo

Biosensors are indispensable tools for public, global, and personalized healthcare as they provide tests that can be used from early disease detection and treatment monitoring to preventing pandemics. We introduce single-wavelength imaging biosensors capab ...

Nature Research2021

Femtosecond Spectroscopy of Au Hot-Electron Injection into TiO2: Evidence for Au/TiO(2 )Plasmon Photocatalysis by Bactericidal Au Ions and Related Phenomena

Juan Kiwi, Sami Rtimi

In the present work, we provide evidence for visible light irradiation of the Au/TiO2 nanoparticles' surface plasmon resonance band (SPR) leading to electron injection from the Au nanoparticles to the conduction band of TiO2. The Au/TiO2 SPR band is shown ...

2019

Many-body perturbation theory calculations using the yambo code

Gianluca Prandini, Antimo Marrazzo, Andrea Ferretti

yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory c ...

2019

Cryogenic infrared spectroscopy as a probe of structure and dynamics of biomolecules

Valeriu Scutelnic

The pivotal theory of molecular biology states that the structure of biomolecules is directly related to their function in living systems. In this way, the structural investigation of biological molecules allows understanding and intervening in the fundame ...

EPFL2018

Synthesis and Photophysical Characterization of Cyclometalated Ruthenium Complexes with N-Heterocyclic Carbene Ligands

Mohammad Khaja Nazeeruddin, Sadig Aghazada, Valeriu Scutelnic, Iwan Zimmermann

In the search of new ligand environment for the ruthenium(II) complexes with pyridine-type ligands, we developed seven new cyclometalated ruthenium complexes with N-heterocyclic carbenes (NHCs). In a two-step procedure, we synthesized complexes with the ge ...

American Chemical Society2017

Incremental Kinetic Modeling of Spectroscopic Data using a Reduced Calibration Model

Dominique Bonvin, Julien Léo Billeter

The identification of kinetic models is an important step for the monitoring, control and optimization of chemical processes. Kinetic models are often based on first principles that describe the evolution of concentrations by means of conservation and cons ...

2017

Partition function on spheres: How to use zeta function regularization

Alexander Monin

It is known that not all summation methods are linear and stable. Zeta function regularization is in general nonlinear. However, in some cases formal manipulations with zeta function regularization (assuming linearity of sums) lead to correct results. We c ...

American Physical Society2016

Optical properties of small metal clusters

Chongqi Yu

This thesis is devoted to the study of the optical properties of small metal clusters and metal cluster organic compounds. For this purpose a ultra-high vacuum (UHV) experimental apparatus has been built which allows for the deposition of mass selected neu ...

EPFL2015

NEAR-ULTRAVIOLET SPECTROSCOPY OF STAR-FORMING GALAXIES FROM eBOSS: SIGNATURES OF UBIQUITOUS GALACTIC-SCALE OUTFLOWS

Johan Comparat, Jeffrey Newman, Jean-Paul Richard Kneib, Timothée Guy Olivier Delubac, Anand Stéphane Raichoor

We present rest-frame near-ultraviolet (NUV) spectroscopy of star-forming galaxies (SFGs) at 0.6 < z < 1.2 from the Extended Baryon Oscillation Spectroscopic Survey (eBOSS) in SDSS-IV. One of the eBOSS programs is to obtain 2 ''. (about 15 kpc) fiber spect ...

Iop Publishing Ltd2015

Predicting ambient aerosol thermal-optical reflectance (TOR) measurements from infrared spectra: organic carbon

Satoshi Takahama

Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, organic carbon is measured from a quartz fiber filter that has been exposed to a volume of ambient air and analyzed using thermal methods such as therm ...

Copernicus Gesellschaft Mbh2015

Predicting ambient aerosol thermal–optical reflectance measurements from infrared spectra: elemental carbon

Satoshi Takahama

Elemental carbon (EC) is an important constituent of atmospheric particulate matter because it absorbs solar radiation influencing climate and visibility and it adversely affects human health. The EC measured by thermal methods such as thermal-optical refl ...

Copernicus Gesellschaft Mbh2015

LSPR properties of metal nanoparticles adsorbed at a liquid–liquid interface

Hubert Girault, Pingping Fang

Unlike the solid–air and solid–liquid interfaces, the optical properties of metal nanoparticles adsorbed at the liquid–liquid interface have not been theoretically exploited to date. In this work, the three dimensional finite difference time domain (3D-FDT ...

Royal Soc Chemistry2013

A Linear Approach to Multi-Panel Sensing in Personalized Therapy for Cancer Treatment

Giovanni De Micheli, Sandro Carrara, Camilla Baj-Rossi

In this paper, a new approach for evaluating the performance of a multi-panel biosensor using linear algebra is presented. With a system-level mathematical analysis based on graphs and linear algebra, we formulate a new approach for contributions decouplin ...

Institute of Electrical and Electronics Engineers2013