Name
Title | ||
|---|---|---|
Impact Of Finite-Temperature And Condensed-Phase Effects On Theoretical X-Ray Absorption Spectra Of Transition Metal Complexes |
Abstract | ||
|---|---|---|
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. (c) 2018 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2019 | 10.1002/jcc.25641 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
ab initio molecular dynamics, Car-Parrinello molecular dynamics, X-ray absorption spectroscopy, X-ray absorption near edge structure, near edge X-ray absorption fine structure | X-ray absorption spectroscopy,Transition metal,Analytical chemistry,X-ray,X-ray absorption near edge structure,Computational chemistry,Chemistry,Absorption spectroscopy | Journal |
Volume | Issue | ISSN |
40 | 5 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
7 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Patrick Müller | 1 | 0 | 0.34 |
| Kristof Karhan | 2 | 0 | 0.34 |
| Matthias Krack | 3 | 0 | 0.34 |
| Uwe Gerstmann | 4 | 0 | 1.69 |
| W G Schmidt | 5 | 4 | 2.84 |
| Matthias Bauer | 6 | 0 | 0.34 |
| Thomas D. Kühne | 7 | 2 | 3.42 |