Publications related to Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

Related publications (32)

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

Wandering principal optical axes in van der Waals triclinic materials

Arslan Mazitov

Nature is abundant in material platforms with anisotropic permittivities arising from symmetry reduction that feature a variety of extraordinary optical effects. Principal optical axes are essential characteristics for these effects that define light-matte ...

Nature Portfolio2024

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

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

'Fraternal-twin' ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles

Michele Kotiuga

In ferroelectric switching, an applied electric field switches the system between two polar symmetry-equivalent states. In this work, we use first-principles calculations to explore the polar states of hydrogen-doped samarium nickelate (SNO) at a concentra ...

Iop Publishing Ltd2024

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

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

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

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

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

Amer Chemical Soc2024

Measuring electrical properties in semiconductor devices by pixelated STEM and off-axis electron holography (or convergent beams vs. plane waves)

Victor Carle Adrien Boureau

We demonstrate the use of both pixelated differential phase contrast (DPC) scanning transmission electron microscopy (STEM) and off-axis electron holography (EH) for the measurement of electric fields and assess the advantages and limitations of each techn ...

Pergamon-Elsevier Science Ltd2024

Pyroresistive response of percolating conductive polymer composites

Claudio Grimaldi

The pyroresistive response of conductive polymer composites (CPCs) has attracted much interest because of its potential applications in many electronic devices requiring a significant responsiveness to changes in external physical parameters such as temper ...

Amer Physical Soc2024

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Nicola Marzari, Marnik Bercx, Carl Simon Adorf, Elena Gazzarrini

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Nature Portfolio2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli, Paolo Pegolo

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

Frontiers Media Sa2024

Direct observations of X-rays produced by upward positive lightning

Farhad Rachidi-Haeri, Marcos Rubinstein, Antonio Sunjerga, Thomas Chaumont

X-rays have been observed in natural downward cloud-to-ground lightning for over 20 years and in rocket-triggered lightning for slightly less. In both cases, this energetic radiation has been detected during the stepped and dart leader phases of downward n ...

Nature Publishing Group2024

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

Clément Marie Soulard

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

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

Photoinduced Second-Order Nonlinearities in Centrosymmetric Media

Ozan Yakar

The interaction of light and matter enables nonlinear frequency conversion and the creation of coherent currents. The optical control of electric currents is of fundamental relevance and prominent research focus in the last decades. These photocurrents ena ...

EPFL2024

Band Gap Renormalization at Different Symmetry Points in Perovskites

Majed Chergui, Lijie Wang

Using ultrafast broad-band transient absorption (TA) spectroscopy of photoexcited MAPbBr3 thin films with probe continua in the visible and the mid- to deep-ultraviolet (UV) ranges, we capture the ultrafast renormalization at the fundamental gap at the R s ...

Amer Chemical Soc2024

Spin-Reorientation-Driven Linear Magnetoelectric Effect in Topological Antiferromagnet Cu3TeO6

Helmuth Berger

The search for new materials for energy -efficient electronic devices has gained unprecedented importance. Among the various classes of magnetic materials driving this search are antiferromagnets, magnetoelectrics, and systems with topological spin excitat ...

Amer Physical Soc2024