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   Articles with "core hole" as a keyword



Theoretical double-core-hole spectroscopy of cytosine tautomers

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recommendations! Published in 2018 at "Journal of Electron Spectroscopy and Related Phenomena"

DOI: 10.1016/j.elspec.2018.01.001

Abstract: Abstract Double-core-hole potentials of cytosine tautomers were calculated within the framework of the density functional theory. The differences between the relaxation energies of these tautomers were visualized using a Wagner plot. Relationship of molecular structure… read more here.

Keywords: core hole; cytosine tautomers; double core; spectroscopy ... See more keywords

Modeling Nonresonant X-ray Emission of Second- and Third-Period Elements without Core-Hole Reference States and Empirical Parameters.

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recommendations! Published in 2022 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c00647

Abstract: Nonresonant X-ray emission (XE) energies and oscillator strengths are obtained using the effective potential of the generalized Kohn-Sham semi-canonical projected random phase approximation (GKS-spRPA) method. XE energies are estimated as a difference between the valence… read more here.

Keywords: core hole; period elements; core; third period ... See more keywords

Probing Femtosecond Charge Transfer Dynamics in P3HT–WS2 Nanocomposites via Resonant Core Hole Clock Spectroscopy

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recommendations! Published in 2025 at "ACS Omega"

DOI: 10.1021/acsomega.5c06764

Abstract: We investigate the ultrafast charge transfer (CT) dynamics in a nanocomposite of poly(3-hexylthiophene-2,5-diyl) (P3HT) and tungsten disulfide (WS2) using the core-hole clock (CHC) spectroscopy method, complemented by atomic force microscopy (AFM), near-edge X-ray absorption fine… read more here.

Keywords: hole clock; spectroscopy; charge transfer; transfer ... See more keywords

Core-Hole Coherent Spectroscopy in Molecules.

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recommendations! Published in 2024 at "Physical review letters"

DOI: 10.1103/physrevlett.132.263202

Abstract: We study the ultrafast dynamics initiated by a coherent superposition of core-excited states of nitrous oxide molecule. Using high-level ab initio methods, we show that the decoherence caused by the electronic decay and the nuclear dynamics… read more here.

Keywords: spectroscopy; spectroscopy molecules; hole coherent; coherent spectroscopy ... See more keywords

Ultra-Fast Charge Transfer in P3HT Composites Using the Core Hole Clock Technique

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recommendations! Published in 2025 at "Nanomaterials"

DOI: 10.3390/nano15060433

Abstract: Charge transfer dynamics fundamentally influence energy conversion efficiency in excited electronic states, directly impacting photoelectric conversion, molecular electronics, and catalysis. The core hole clock (CHC) technique enables the precise measurement of interfacial charge transfer time,… read more here.

Keywords: hole clock; charge transfer; charge; core hole ... See more keywords