Publications related to On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation

Related publications (32)

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

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

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

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

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

Paola Caterina Forino, Ellen Fogh, Sofie Janas

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

A continuous-wave and pulsed X-band electron spin resonance spectrometer operating in ultra-high vacuum for the study of low dimensional spin ensembles

Giovanni Boero, Fabio Donati, Soyoung Oh

We report the development of a continuous-wave and pulsed X-band electron spin resonance (ESR) spectrometer for the study of spins on ordered surfaces down to cryogenic temperatures. The spectrometer operates in ultra-high vacuum and utilizes a half-wavele ...

Aip Publishing2024

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

Magic Angle Spinning Solid-State 13C Photochemically Induced Dynamic Nuclear Polarization by a Synthetic Donor-Chromophore-Acceptor System at 9.4 T

David Lyndon Emsley, Michael Allan Hope, Federico De Biasi, Máté Visegrádi

Solid-state photochemically induced dynamic nuclear polarization (photo-CIDNP) is a nuclear magnetic resonance spectroscopy technique in which nuclear spin hyperpolarization is generated upon optical irradiation of an appropriate donor-acceptor system. Unt ...

Amer Chemical Soc2024

Reconfigurable nonreciprocal excitation of propagating exchange spin waves in perpendicularly magnetized yttrium iron garnet thin films

Jean-Philippe Ansermet, Haiming Yu, Peng Chen

We report the nonreciprocal excitation of propagating forward volume exchange spin waves in yttrium iron garnet (YIG) thin film with perpendicular anisotropy by bringing the in-plane magnetization of Co20Fe60B20 (CoFeB) nanowires to resonance. All-electric ...

Amer Physical Soc2023

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

Fast, Broad-Band Magnetic Resonance Spectroscopy with Diamond Widefield Relaxometry

Mayeul Sylvain Chipaux, Hoda Shirzad

We present an alternative to conventional Electron the use of bulky magnets and magnetron equipment, we use the photoluminescence of an ensemble of Nitrogen-Vacancy centers at the surface of a diamond. Monitoring their relaxation time (or T1), we detected ...

AMER CHEMICAL SOC2023

Investigation of Electro-Nuclear Spin States in LiHoF4 Using Cavity-Magnon-Polariton Technique

Yikai Yang

LiReF

_4

("Re" stands for the rare-earth element) and their doped derivatives have long been recognized as a family of compounds that exhibit rich phenomena in quantum magnetism, drawing wide attention to them from both fundamental researchers and industr ...

EPFL2023

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

Iurii Timrov

Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kita ...

2023

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

Five-Membered Rings Create Off-Zero Modes in Nanographene

Oleg Yazyev, Kristians Cernevics

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Amer Chemical Soc2023

Single Chip Dynamic Nuclear Polarization Microsystems

Nergiz Sahin Solmaz

Nuclear magnetic resonance (NMR) methods are powerful tools employed in many fields, including physics, chemistry, material science, biology, and medicine. The use of NMR methodologies in an even wider range of applications is often hindered by the relativ ...

EPFL2023

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

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

David Lyndon Emsley, Dominik Józef Kubicki, Yu Rao, Amrit Venkatesh, Federico De Biasi

The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transpo ...

Wiley-VCH Verlag GmbH2023

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

Highly Strained Oxygen‐Doped Chiral Molecular Belts of the Zigzag‐Type with Strong Circularly Polarized Luminescence

Jieping Zhu, Shuo Tong

Herein we report a two-directional cyclization strategy for the synthesis of highly strained depth- expanded oxygen-doped chiral molecular belts of the zigzag-type. From the easily accessible resorcin[4]arenes, an unprecedented cyclization cascade generati ...

Wiley-VCH Verlag GmbH2023

Erbium and thulium on MgO(100)/Ag(100) as candidates for single atom qubits

Harald Brune, François Patthey, Stefano Rusponi, Marina Pivetta, Fabio Donati, Aparajita Singha, Edgar Fernandes

Lanthanide atoms on surfaces are an exceptional platform for atomic-scale magnetic information storage. However, their potential as qubits remains unexplored due to the limited number of experimental setups that can coherently drive the spins of single ada ...

AMER PHYSICAL SOC2023