Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the co ...
The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the co ...
Temperature-dependent sum-frequency scattering spectroscopy is used to study the properties of hexadecane and dodecane oil droplets in water. The sum-frequency scattering spectra contain vibrational bands that correspond to the symmetric and antisymmetric ...
A systematic study of the Raman spectra of Pb(Zr1-xTix)O-3 (PZT) ceramics has been performed in a broad temperature interval (10-600 K) and a broad Ti/Zr concentration range around the morphotropic phase boundary (x = 0.25-0.70). The number of the spectral ...
We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedd ...
The plasmonic systems used in surface-enhanced Raman scattering are shown to be quivalent to optomechanical cavities. The new backaction force of the plasmon on the molecular vibration could lead to coherent amplification of vibrational motion. ...
Polyethylene-TiO2 (from now on PE-TiO2) transparent, non-scattering sputtered films have been found effective in the discoloration of methylene blue (MB) under low intensity solar simulated light. By Fourier transform attenuated infrared spectroscopy (ATR- ...
It is known that the permittivity of ferroelectric polydomain films and single crystals in weak electric fields is strongly enhanced by the reversible movement of pinned domain walls. Two mechanisms of the movement exist: first, the bending of free segment ...
It is generally accepted that nuclear quantum effects (NQEs) trigger the transition to the nonmolecular form of ice under increasing pressure. This picture is challenged in salty ice, where Raman scattering measurements up to 130 GPa of molecular ice VII c ...
This paper presents a Particle-In-Cell Monte Carlo Collision simulation of the Radio-Frequency (RF) plasma heating in the Linac4 H- ion source at CERN. The model self-consistently takes into account the electromagnetic field generated by the RF coil, the e ...
