9 papers · ranked by Valyu relevance
Yide Zhang, Ufuk Yilmaz, Gustavo Vinicius Bassi Lukasievicz, Liam O’Faolain + 2 more
Atomic force microscopy-infrared spectroscopy (AFM-IR) is a photothermal scanning probe technique that combines nanoscale spatial resolution with the chemical analysis capability of mid-infrared spectroscopy. Using this hybrid technique, chemical identification down to the single molecule level has been demonstrated.…
Yide Zhang, Ufuk Yilmaz, Liam O’Faolain, Bernhard Lendl + 1 more
Atomic force microscopy-infrared spectroscopy (AFM-IR) is a photothermal scanning probe technique that combines nanoscale spatial resolution with the chemical analysis capability of mid-infrared spectroscopy. Using this hybrid technique, chemical identification down to the single molecule level has been demonstrated.…
Amelia Carolina Sparavigna
In an article by Thibault et al., 2002, we can find measurements of Raman linewidths in the Q branch of carbon monoxide, for mixtures with Argon at different temperatures. A plot is available for the Q(5) line with a fitted Voigt function. Here we show that a q-Gaussian Tsallis function can be used for fitting this…
Amelia Carolina Sparavigna
It is important, for further applying the q-Gaussian Tsallis functions, to discuss how they can generalize asymmetric and pseudo-Voigtian functions. Some remarks about Voigt functions are also stressed, regarding the behavior of the wings of Raman spectral components. The use of Voigt and pseudo-Voigt functions implies…
Amelia Carolina Sparavigna
Previous studies (Sparavigna, 2023) have demonstrated the Tsallis q-Gaussian functions suitable for the analysis of Raman spectra. Here we consider two asymmetric forms of them, with the aim of further improving the fitting of Raman spectra. The first asymmetric form, that we are here proposing for the first time, is a…
Amelia Carolina Sparavigna
In previous studies, we used the Tsallis q-Gaussian functions for the analysis of Raman spectra, providing several successful examples. Here we apply q-Gaussians to anatase TiO2 Raman spectra from literature, and from RRUFF and ROD databases. We will discuss, in particular, the Raman band about 515 cm−1, and its…
Nicolai Machholdt Høyer, Ove Christiansen
We present a new quasi-direct quantum molecular dynamics computational method which offer a compromise between quantum dynamics using a pre-computed potential energy surface (PES) and fully direct quantum dynamics. This method is termed the time-dependent adaptive density-guided approach (TD-ADGA) and is a method for…
Michael Hutcheon, Andrew Teale
Algorithms are presented for performing a topological analysis of an arbitrary function, evaluated on an arbitrary grid of points. These algorithms work strictly by post-processing the data and require no additional function evaluations. This is achieved by connecting the grid points with a neighbourhood graph…
Michael Hutcheon, Andrew Teale
Algorithms are presented for performing a topological analysis of an arbitrary function, evaluated on an arbitrary grid of points. These algorithms work strictly by post-processing the data and require no additional function evaluations. This is achieved by connecting the grid points with a neighbourhood graph…