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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25641
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|a eng
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|a Müller, Patrick
|e verfasserin
|4 aut
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|a Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
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|c 2018
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|a Text
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|a ƒaComputermedien
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|a Date Revised 27.02.2024
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|a published: Print-Electronic
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|a Citation Status Publisher
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|a © 2018 Wiley Periodicals, Inc.
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|a The impact of condensed-phase and finite-temperature effects on the theoretical X-ray absorption spectra of transition metal complexes is assessed. The former are included in terms of the all-electron Gaussian and augmented plane-wave approach, whereas the latter are taken into account by extensive ensemble averaging along second-generation Car-Parrinello ab initio molecular dynamics trajectories. We find that employing the periodic boundary conditions and including finite-temperature effects systematically improves the agreement between our simulated X-ray absorption spectra and experimental measurements. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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|a Car-Parrinello molecular dynamics
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|a X-ray absorption near edge structure
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|a X-ray absorption spectroscopy
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|a ab initio molecular dynamics
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| 650 |
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4 |
|a near edge X-ray absorption fine structure
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| 700 |
1 |
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|a Karhan, Kristof
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Krack, Matthias
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Gerstmann, Uwe
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Schmidt, Wolf Gero
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Bauer, Matthias
|e verfasserin
|4 aut
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1 |
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|a Kühne, Thomas D
|e verfasserin
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|t Journal of computational chemistry
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|u http://dx.doi.org/10.1002/jcc.25641
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