Zobrazeno 1 - 10
of 38 601
pro vyhledávání: '"X-RAY PHOTOELECTRON SPECTRA"'
Publikováno v:
Phys. Rev. A 2024, 110, 043110
We integrated full core-hole density functional theory with Franck-Condon calculations, considering Duschinsky rotation, to simulate vibrationally-resolved C1s X-ray photoelectron spectra (XPS) of eight linear alkanes, from methane to octane (C$_{n}$
Externí odkaz:
http://arxiv.org/abs/2408.00589
X-ray photoelectron spectroscopy (XPS) is a versatile tool for identifying the chemical and electronic state of an element. However, the presence of various initial- and final-state effects makes the interpretation of XPS spectra tricky and erroneous
Externí odkaz:
http://arxiv.org/abs/2409.15237
Autor:
Kumazoe, Hiroyuki1 (AUTHOR) h.kumazoe@r.hit-u.ac.jp, Iwamitsu, Kazunori2 (AUTHOR), Imamura, Masaki3 (AUTHOR), Takahashi, Kazutoshi3 (AUTHOR), Mototake, Yoh-ichi1 (AUTHOR), Okada, Masato4,5 (AUTHOR), Akai, Ichiro6 (AUTHOR)
Publikováno v:
Scientific Reports. 11/20/2023, Vol. 13 Issue 1, p1-12. 12p.
We present machine learning models based on kernel-ridge regression for predicting X-ray photoelectron spectra of organic molecules originating from the $K$-shell ionization energies of carbon (C), nitrogen (N), oxygen (O), and fluorine (F) atoms. We
Externí odkaz:
http://arxiv.org/abs/2405.20033
Publikováno v:
J. Phys. Chem. A 2024, 128, 5816-5831
We present an efficient implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron spectra (XPS). Taking advantage of spin adaptation, automatic code generation, and
Externí odkaz:
http://arxiv.org/abs/2405.08161
Publikováno v:
Phys. Chem. Chem. Phys., 2024, 26, 15927-15938
Accurate simulations of transient X-ray photoelectron spectra (XPS) provide unique opportunities to bridge the gap between theory and experiment in understanding the photoactivated dynamics in molecules and materials. However, simulating X-ray photoe
Externí odkaz:
http://arxiv.org/abs/2402.15599
Akademický článek
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Autor:
Balal, Mohammad, Sarkar, Shuvam, Bhakuni, Pramod, Gloskovskii, Andrei, Chakrabarti, Aparna, Barman, Sudipta Roy
Publikováno v:
Physical Review B 109, 205419 (2024)
Collective plasmon excitations in solids that result from the process of photoemission are an important area of fundamental research. In this study, we identify a significant number ($n$) of multiple bulk plasmons ($n\omega_p$) in the hard x-ray phot
Externí odkaz:
http://arxiv.org/abs/2404.16620
Autor:
Ondračka, Pavel, Kümmerl, Pauline, Hans, Marcus, Mráz, Stanislav, Primetzhofer, Daniel, Holec, David, Vašina, Petr, Schneider, Jochen M.
We investigate the effect of selected N and Ti point defects in $B$1 TiN on N 1s and Ti 2p$_{3/2}$ binding energies (BE) by experiments and ab initio calculations. X-ray photoelectron spectroscopy (XPS) measurements of Ti-deficient TiN films reveal a
Externí odkaz:
http://arxiv.org/abs/2403.19190