Publications associées à First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals

Publications associées (38)

Giant Purcell Broadening and Lamb Shift for DNA-Assembled Near-Infrared Quantum Emitters

Christophe Marcel Georges Galland, Sachin Suresh Verlekar

Controlling the light emitted by individual molecules is instrumental to a number of advanced nanotechnologies ranging from super-resolution bioimaging and molecular sensing to quantum nanophotonics. Molecular emission can be tailored by modifying the loca ...

2025

Visualizing hot carrier dynamics by nonlinear optical spectroscopy at the atomic length scale

Klaus Kern

Probing and manipulating the spatiotemporal dynamics of hot carriers in nanoscale metals is crucial to a plethora of applications ranging from nonlinear nanophotonics to single-molecule photochemistry. The direct investigation of these highly non-equilibri ...

Springer Science and Business Media LLC2025

Tuning Electronic and Optical Properties of 2D/3D Interfaces of Hybrid Perovskites through Interfacial Charge Transfer: Prediction of Higher-Efficiency Interface Solar Cells Using Hybrid-DFT Methods

Mohammad Khaja Nazeeruddin

The 2D/3D or 2D/quasi-2D composite mixed-dimensional construction of hybrid perovskite interfaces is gaining increasing attention due to their enhanced stability toward degradation without compromising the corresponding solar cell efficiency. Much of this ...

AMER CHEMICAL SOC2025

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

Henrik Moodysson Rønnow

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

Achieving Ultra-Broadband Sunlight-Like Emission in Single-Phase Phosphors: The Interplay of Structure and Luminescence

Jean-Claude Bünzli

The quest for artificial light sources mimicking sunlight has been a long-standing endeavor, particularly for applications in anticounterfeiting, agriculture, and color hue detection. Conventional sunlight simulators are often cost-prohibitive and bulky. T ...

Wiley2024

Investigation of Interface Interactions Between Monolayer MoS2 and Metals: Implications on Strain and Surface Roughness

Klaus Kern

Achieving a low contact resistance has been an important issue in the design of two-dimensional (2D) semiconductor-metal interfaces. The metal contact resistance is dominated by interfacial interactions. Here, we systematically investigate 2D semiconductor ...

2024

Advanced Modeling and Simulation of Luminescence Phenomena in Perovskite Semiconductors

Simon Jérôme Zeder

The utilization of MHPs in optoelectronics has surged over the past decade due to their favorable properties such as direct band gaps, a large JDOS near the band edge resulting in strong optical absorption, and high defect tolerance allowing operation clos ...

EPFL2024

Light-induced renormalization of the band structure of chiral tellurium

Majed Chergui, Marco Grioni, Michele Puppin, Serhii Polishchuk, Ji Dai

Chirality in tellurium arises from a Peierls distortion driven by strong electron-phonon coupling, making this material a unique candidate for observing a light-induced topological phase transition. Using time- and angle-resolved photoelectron spectroscopy ...

2024

TIC-TAC: A Framework for Improved Covariance Estimation in Deep Heteroscedastic Regression

Mathieu Salzmann, Alexandre Massoud Alahi, Megh Hiren Shukla

Deep heteroscedastic regression involves jointly optimizing the mean and covariance of the predicted distribution using the negative log-likelihood. However, recent works show that this may result in sub-optimal convergence due to the challenges associated ...

2024

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

Interfacial engineering through lead binding using crown ethers in perovskite solar cells

Kevin Sivula, Jun Ho Yum, Jovana Milic, Jiyoun Seo, Yeonju Kim

In the domain of perovskite solar cells (PSCs), the imperative to reconcile impressive photovoltaic performance with lead-related issue and environmental stability has driven innovative solutions. This study pioneers an approach that not only rectifies lea ...

Elsevier2024

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

Lorenzo Monacelli, Ji Dai

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

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

Heralded Spectroscopy: a new single-particle probe for nanocrystal photophysics

Edoardo Charbon, Claudio Bruschini, Samuel Burri, Arin Can Ülkü, Ivan Michel Antolovic

Semiconductor nanocrystals feature multiply-excited states that display intriguing physics and significantly impact nanocrystal-based technologies. Fluorescence supplies a natural probe to investigate these states. Still, direct observation of multiexciton ...

SPIE2023

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Alfredo Pasquarello, Stefano Falletta, Jing Yang

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

NATURE PORTFOLIO2023

Improving time-resolution and sensitivity of in situ X-ray photoelectron spectroscopy of a powder catalyst by modulated excitation

Oliver Kröcher, Davide Ferri, Filippo Buttignol

Ambient pressure X-ray photoelectron spectroscopy (APXPS) is a powerful tool to characterize the surface structure of heterogeneous catalysts in situ. In order to improve the time resolution and the signal-to-noise (S/N) ratio of photoemission spectra, we ...

ROYAL SOC CHEMISTRY2023

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

Competition between Carrier Injection and Structural Distortions in Electron-Doped Perovskite Nickelate Thin Films

Duncan Thomas Lindsay Alexander, Bernat Mundet

The discovery of superconductivity in doped infinite-layer nickelate thin films has brought increased attention to the behavior of the doped perovskite phase. Despite this interest, the majority of existing studies pertain to hole-doped perovskite rare-ear ...

WILEY2023

Element- and enantiomer-selective visualization of molecular motion in real-time

Majed Chergui, Malte Oppermann, Jérémy Raymond Jean Maurice Rouxel

Ultrafast optical-domain spectroscopies allow to monitor in real time the motion of nuclei in molecules. Achieving element-selectivity had to await the advent of time resolved X-ray spectroscopy, which is now commonly carried at X-ray free electron lasers. ...

Nature Portfolio2023

Positive Streamer Initiation in SF6/CO2 Based on Zener's Field Ionization

Guang-Yu Sun

In this study, experiments were performed to measure the inception and breakdown voltages of SF6/CO2 mixed gases with varying mixing ratios at two different pressures (1 and 2 bar). Using the preliminary data obtained from the experiments, a 3D particle mo ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2023