ArticlePhysical chemistry chemical physics : PCCP2021
The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(ii) water oxidation catalyst.
Article in Physical chemistry chemical physics : PCCP, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Aqua-Chloro Complexes of Plutonyl in Hydrochloric Aqueous Solutions: Theoretical Study of Individual Contributions to XAS and UV-Vis Spectra.Inorganic chemistry · 2026Article
- Spectroscopic Signature of Dynamical Instability of the Aqueous Complex in the Brown-Ring Nitrate Test.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
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Authors and funding
2 authors.
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Abstract
Consideration of finite temperature and vibrational motion can be an essential component for accurate simulations of absorption spectra. Here we use finite-temperature Wigner phase-space sampling to investigate the intense absorption of the water oxidation catalyst Ru(dppip-NO
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Registered trials
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