Ehlert C - Search Results

1

Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy.

Mayer D, Lever F, Picconi D, Metje J, Alisauskas S, Calegari F, Düsterer S, Ehlert C, Feifel R, Niebuhr M, Manschwetus B, Kuhlmann M, Mazza T, Robinson MS, Squibb RJ, Trabattoni A, Wallner M, Saalfrank P, Wolf TJA, Gühr M. Mayer D, et al. Among authors: ehlert c. Nat Commun. 2022 Jan 11;13(1):198. doi: 10.1038/s41467-021-27908-y. Nat Commun. 2022. PMID: 35017539 Free PMC article.

2

C K-edge NEXAFS spectra of graphene with physical and chemical defects: a study based on density functional theory.

Ehlert C, Unger WE, Saalfrank P. Ehlert C, et al. Phys Chem Chem Phys. 2014 Jul 21;16(27):14083-95. doi: 10.1039/c4cp01106f. Epub 2014 Jun 5. Phys Chem Chem Phys. 2014. PMID: 24901898

3

A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids.

Ehlert C, Holzweber M, Lippitz A, Unger WE, Saalfrank P. Ehlert C, et al. Phys Chem Chem Phys. 2016 Mar 28;18(12):8654-61. doi: 10.1039/c5cp07434g. Phys Chem Chem Phys. 2016. PMID: 26948544

4

An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzene.

Ehlert C, Gühr M, Saalfrank P. Ehlert C, et al. J Chem Phys. 2018 Oct 14;149(14):144112. doi: 10.1063/1.5050488. J Chem Phys. 2018. PMID: 30316280

5

Publisher Correction: Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy.

Mayer D, Lever F, Picconi D, Metje J, Alisauskas S, Calegari F, Düsterer S, Ehlert C, Feifel R, Niebuhr M, Manschwetus B, Kuhlmann M, Mazza T, Robinson MS, Squibb RJ, Trabattoni A, Wallner M, Saalfrank P, Wolf TJA, Gühr M. Mayer D, et al. Among authors: ehlert c. Nat Commun. 2022 Mar 9;13(1):1356. doi: 10.1038/s41467-022-28584-2. Nat Commun. 2022. PMID: 35264572 Free PMC article. No abstract available.

6

Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001).

Tetenoire A, Ehlert C, Juaristi JI, Saalfrank P, Alducin M. Tetenoire A, et al. Among authors: ehlert c. J Phys Chem Lett. 2022 Sep 15;13(36):8516-8521. doi: 10.1021/acs.jpclett.2c02327. Epub 2022 Sep 6. J Phys Chem Lett. 2022. PMID: 36067002 Free PMC article.

7

Control of Oxidation and Spin State in a Single-Molecule Junction.

Heinrich BW, Ehlert C, Hatter N, Braun L, Lotze C, Saalfrank P, Franke KJ. Heinrich BW, et al. Among authors: ehlert c. ACS Nano. 2018 Apr 24;12(4):3172-3177. doi: 10.1021/acsnano.8b00312. Epub 2018 Mar 5. ACS Nano. 2018. PMID: 29489330

8

PSIXAS: A Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potential and Δ-Kohn-Sham method.

Ehlert C, Klamroth T. Ehlert C, et al. J Comput Chem. 2020 Jul 15;41(19):1781-1789. doi: 10.1002/jcc.26219. Epub 2020 May 12. J Comput Chem. 2020. PMID: 32394459

9

Quantification of silane molecules on oxidized silicon: are there options for a traceable and absolute determination?

Dietrich PM, Streeck C, Glamsch S, Ehlert C, Lippitz A, Nutsch A, Kulak N, Beckhoff B, Unger WE. Dietrich PM, et al. Among authors: ehlert c. Anal Chem. 2015 Oct 6;87(19):10117-24. doi: 10.1021/acs.analchem.5b02846. Epub 2015 Sep 10. Anal Chem. 2015. PMID: 26334589

10

The quest for best suited references for configuration interaction singles calculations of core excited states.

Ehlert C, Klamroth T. Ehlert C, et al. J Comput Chem. 2017 Jan 15;38(2):116-126. doi: 10.1002/jcc.24531. Epub 2016 Nov 9. J Comput Chem. 2017. PMID: 27862049

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