Zobrazeno 1 - 10
of 587
pro vyhledávání: '"Kas, J"'
Autor:
Kas, J. J., Rehr, J. J.
Intrinsic inelastic losses in x-ray spectra originate from excitations in an interacting electron system due to a suddenly created core-hole. These losses characterize the features observed in x-ray photoemission spectra (XPS), as well Here we presen
Externí odkaz:
http://arxiv.org/abs/2210.14423
Effects of finite-temperature quasiparticle self-energy corrections to x-ray absorption spectra are investigated within the finite-temperature quasiparticle local density GW approximation up to temperatures $T$ of order the Fermi temperature. To faci
Externí odkaz:
http://arxiv.org/abs/2208.02390
Autor:
Houthuijs, Kas J., van Tetering, Lara, Schuurman, Jelle L., Wootton, Christopher A., Gebhardt, Christoph R., Ridgeway, Mark E., Berden, Giel, Martens, Jonathan, Oomens, Jos
Publikováno v:
In International Journal of Mass Spectrometry November 2024 505
Autor:
Peter H. Moons, Floor ter Braak, Frank F. J. de Kleijne, Bart Bijleveld, Sybren J. R. Corver, Kas J. Houthuijs, Hero R. Almizori, Giel Berden, Jonathan Martens, Jos Oomens, Paul B. White, Thomas J. Boltje
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-13 (2024)
Abstract Attaining complete anomeric control is still one of the biggest challenges in carbohydrate chemistry. Glycosyl cations such as oxocarbenium and dioxanium ions are key intermediates of glycosylation reactions. Characterizing these highly-reac
Externí odkaz:
https://doaj.org/article/03d3bba4f2e34c4c9342a546b695ae9d
Autor:
Lara van Tetering, Sylvia Spies, Quirine D. K. Wildeman, Kas J. Houthuijs, Rianne E. van Outersterp, Jonathan Martens, Ron A. Wevers, David S. Wishart, Giel Berden, Jos Oomens
Publikováno v:
Communications Chemistry, Vol 7, Iss 1, Pp 1-11 (2024)
Abstract Modern untargeted mass spectrometry (MS) analyses quickly detect and resolve thousands of molecular compounds. Although features are readily annotated with a molecular formula in high-resolution small-molecule MS applications, the large majo
Externí odkaz:
https://doaj.org/article/eb2bf19b8e0e4cc8882aa455e8b499a1
Autor:
Kas, J. J., Vila, F. D., Pemmaraju, C. D., Prange, M. P., Persson, K. A., Yang, R. X., Rehr, J. J.
Optical constants characterize the interaction of materials with light and are important properties in material design. Here we present a Python-based Corvus workflow for simulations of full spectrum optical constants from the UV-VIS to hard x-ray wa
Externí odkaz:
http://arxiv.org/abs/2108.10981
Publikováno v:
Comp. Mat. Sci. 200, 110814 (2021)
We present a simplified web-based application for simulating x-ray and photoelectron spectra of transition metals, built around the notion that web-based applications lower the bar for novice users. The application provides a simple interface to simu
Externí odkaz:
http://arxiv.org/abs/2108.07913
The treatment of electronic correlations in open-shell systems is among the most challenging problems of condensed matter theory. Current approximations are only partly successful. Ligand field multiplet theory (LFMT) has been widely successful in de
Externí odkaz:
http://arxiv.org/abs/2107.10409
The real-space Green's function code FEFF has been extensively developed and used for calculations of x-ray and related spectra, including x-ray absorption (XAS), x-ray emission (XES), inelastic x-ray scattering, and electron energy loss spectra (EEL
Externí odkaz:
http://arxiv.org/abs/2106.13334
Publikováno v:
Phys. Rev. B 104, 035144 (2021)
There has been considerable interest in properties of condensed matter at finite temperature, including non-equilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental time resol
Externí odkaz:
http://arxiv.org/abs/2103.07546