Publications associées à Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene

Publications associées (32)

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

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

Artur Perek, Lorenzo Martinelli

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

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

Extremely Red Galaxies at z=5-9 with MIRI and NIRSpec: Dusty Galaxies or Obscured Active Galactic Nuclei?

Michaela Hirschmann

We study a new population of extremely red objects (EROs) recently discovered by the James Webb Space Telescope (JWST) based on their NIRCam colors F277W - F444W > 1.5 mag. We find 37 EROs in the Cosmic Evolution Early Release Science Survey (CEERS) field ...

Iop Publishing Ltd2024

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, Vasyl Yatsyna, Ali H Abikhodr

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

Charging and Electric Field Effects on Hydrogen Molecules Physisorbed on Graphene

Klaus Kern, Shai Mangel, Alessio Scavuzzo, Tobias Wollandt

Molecular hydrogen adsorbed on graphene was investigated by analyzing rotational excitation spectra obtained with a gate-tunable scanning tunneling microscope (STM). Through the shift of the rotational excitation energy, the tunability of physisorbed H2 on ...

AMER CHEMICAL SOC2023

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

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

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

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023

Probing Water Dissociation and Oxygen Replacement on Partially Oxygen-Covered Cu(111) by Reflection Absorption Infrared Spectroscopy

Mateusz Suchodol, Rainer Beck, Harmina Vejayan

The presence of chemisorbed oxygen on the Cu(111) surface is known to strongly reduce the activation barrier for water dissociation as compared to bare Cu(111). Here, we present direct experimental evidence for the hydrogen abstraction mechanism responsibl ...

2023

Optical and mid-infrared line emission in nearby Seyfert galaxies

Michaela Hirschmann

Line ratio diagnostics provide valuable clues as to the source of ionizing radiation in galaxies with intense black hole accretion and starbursting events, such as local Seyfert galaxies or galaxies at the peak of their star formation history. We aim to pr ...

2023

Cavity-Mediated Coupling of Terahertz Antiferromagnetic Resonators

Jean-Philippe Ansermet, Marcin Bialek

Coupling of space-separated resonators is interesting for quantum and communication technologies. In this work, we show that antiferromagnetic resonance in separated parallel-plane slabs of hematite (alpha-Fe2O3) couple cooperatively to terahertz electroma ...

American Physical Society (APS)2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Measurement-induced collective vibrational quantum coherence under spontaneous Raman scattering in a liquid

Christophe Marcel Georges Galland, Santiago Tarrago Velez, Valeria Vento, Anna Pogrebna

Spontaneous Raman scattering is classically understood as an incoherent process. Here, the authors demonstrate that macroscopic quantum coherence among billions of vibrating molecules in a liquid is generated when single photon detection and single spatio- ...

Nature Research2023

Near-infrared emission line diagnostics for AGN from the local Universe to z ∼ 3

Michaela Hirschmann

Optical rest-frame spectroscopic diagnostics are usually employed to distinguish between star formation and active galactic nucleus (AGN) powered emission. However, this method is biased against dusty sources, hampering a complete census of the AGN populat ...

Edp Sciences S A2023

Two Massive, Compact, and Dust-obscured Candidate z ≃ 8 Galaxies Discovered by JWST

Michaela Hirschmann

We present a search for extremely red, dust-obscured, z > 7 galaxies with JWST/NIRCam+MIRI imaging over the first 20 arcmin(2) of publicly available Cycle 1 data from the COSMOS-Web, CEERS, and PRIMER surveys. Based on their red color in F277W-F444W (simil ...

Iop Publishing Ltd2023

Antenna-coupled infrared nanospectroscopy of intramolecular vibrational interaction

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

High-Throughput Multiplexed Infrared Spectroscopy of Ion Mobility-Separated Species Using Hadamard Transform

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

Coupling vibrational ion spectroscopy with highresolution ion mobility separation offers a promising approach for detailed analysis of biomolecules in the gas phase. Improvements in the ion mobility technology have made it possible to separate isomers with ...

AMER CHEMICAL SOC2022