Publications associées à Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra

Automated all-functionals infrared and Raman spectra

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

Applications of the thawed Gaussian approximation to electronic spectroscopy

Eriks Kletnieks

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

Pressure stabilization effect on the donor-acceptor polyiodide chains in tetraethylammonium bis(diiodine) triiodide - insights from Raman spectroscopy

Nicola Casati, Tomasz Poreba

Polyiodides present high bonding flexibility already at ambient conditions, and undergo significant pressure-induced structural deformations. Resonant Raman spectroscopy has been widely used to study I-I bonds in various polyiodides, but it carries a risk ...

Royal Soc Chemistry2024

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

Toward Wearable Biosensing by Spectroscopy-free Raman Shift Detection and Soft Optofluidics

Ata Jedari Golparvar

This thesis introduces spectroscopy-free Raman biosensing, which may find increasing use in the next generation of wearable devices for preventive healthcare. While wearables have made substantial advancements in detecting physical biomarkers, they have ye ...

EPFL2024

Resonant Tip-Enhanced Raman Spectroscopy of a Single-Molecule Kondo System

Jiri Dolezal

Tip-enhanced Raman spectroscopy (TERS) under ultrahigh vacuum and cryogenic conditions enables exploration of the relations between the adsorption geometry, electronic state, and vibrational fingerprints of individual molecules. TERS capability of reflecti ...

Amer Chemical Soc2024

Advanced Silicon and SWIR Single-Photon Avalanche Diodes: Design, Simulation, and Characterization

Ekin Kizilkan

Low-level light detection with high spatial and timing accuracy is a growing area of interest by virtue of applications such as light detection and ranging (LiDAR), biomedical imaging, time-resolved Raman spectroscopy, and quantum applications. Single-phot ...

EPFL2024

Light Emission and Conductance Fluctuations in Electrically Driven and Plasmonically Enhanced Molecular Junctions

Christophe Marcel Georges Galland, Sakthi Priya Amirtharaj, Wen Chen, Konstantin Malchow

Electrically connected and plasmonically enhanced molecular junctions combine the optical functionalities of high field confinement and enhancement (cavity function), and of high radiative efficiency (antenna function) with the electrical functionalities o ...

Amer Chemical Soc2024

A compact approach to higher-resolution resonant inelastic x-ray scattering detection using photoelectrons

Henrik Moodysson Rønnow, Markus Scholz

The detection of inelastically scattered soft x-rays with high energy resolution usually requires large grating spectrometers. Recently, photoelectron spectrometry for analysis of x-rays (PAX) has been rediscovered for modern spectroscopy experiments at sy ...

Iop Publishing Ltd2024

High brightness neutron source optimized for very high pulsed magnetic field experiments

Mina Akhyani

Conducting neutron scattering experiments in the presence of high pulsed magnetic fields, namely above 40 T, provides valuable information about the magnetic structures of materials. However, these experiments are challenging and time-consuming because the ...

EPFL2024

Demonstration of a sparse sensor placement technique to the limited diagnostic set in a fusion power plant

Lorenzo Martinelli, Artur Perek

DEMO will have a limited diagnostic set for optimization of reactor performance, and limited diagnostic coverage due to challenging reactor conditions. This poses challenges for control, especially for detachment control which is planned to be performed wi ...

Elsevier Science Sa2024

Magnetic structure and magnetoelectric properties of the spin-flop phase in LiFePO4

Sofie Janas, Ellen Fogh, Paola Caterina Forino

We investigate the magnetic structure and magnetoelectric(ME) effect in the high -field phase of the antiferromagnet LiFePO 4 above the critical field of 31 T. A neutron diffraction study in pulsed magnetic fields reveals the propagation vector to be q = 0 ...

Amer Physical Soc2024

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Ji Dai, Lorenzo Monacelli

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Amer Physical Soc2024

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Sakthi Priya Amirtharaj

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

EPFL2024

Quantum state-resolved methane scattering from Ni(111) and NiO(111) by bolometer infrared laser tagging: The effect of surface oxidation

Rainer Beck, Bo-Jung Chen, Patrick Floss, Christopher Scott Reilly

We describe a novel UHV state-to-state molecule/surface scattering apparatus with quan- tum state preparation of the incident molecular beam and angle-resolved quantum state detection of the scattered molecules. State resolved detection is accomplished usi ...

2023

Wigner Gaussian dynamics: Simulating the anharmonic and quantum ionic motion

Lorenzo Monacelli

The atomic motion controls important properties of materials, such as thermal transport, phase transitions, and vibrational spectra. However, simulating the ionic dynamics is exceptionally challenging when quantum fluctuations are relevant (e.g., at low te ...

AMER PHYSICAL SOC2023

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Andrei Zviagin

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

EPFL2023

Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics

Jiri Vanicek, Yannick Calvino Alonso, Eriks Kletnieks

Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating the vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the thawed Gaussia ...

2023

Using Hadamard Transform Multiplexed IR Spectroscopy Together with a Segmented Ion Trap for the Identification of Mobility-Selected Isomers

Thomas Rizzo, Ahmed Ben Faleh, Stephan Warnke, Ali H Abikhodr, Vasyl Yatsyna

The high isomeric complexity of glycans makes them particularly difficult to analyze. While ultra-high-resolution ion mobility spectrometry(IMS) can offer rapid baseline separation of many glycan isomers,their unambiguous identification remains a challengi ...

2023

Antenna-coupled infrared nanospectroscopy of intramolecular vibrational interaction

Felipe Herrera, Hatice Altug, Aurélian Michel John-Herpin

Many photonic and electronic molecular properties, as well as chemical and biochemical reactivities are controlled by fast intramolecular vibrational energy redistribution (IVR). This fundamental ultrafast process limits coherence time in applications from ...

National Academy of Sciences2023