Schmidt WG - Search Results

1

DFT-Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe₂ by Differential Phase Contrast Imaging.

Groll M, Bürger J, Caltzidis I, Jöns KD, Schmidt WG, Gerstmann U, Lindner JKN. Groll M, et al. Among authors: schmidt wg. Small. 2024 Aug;20(35):e2311635. doi: 10.1002/smll.202311635. Epub 2024 May 4. Small. 2024. PMID: 38703033

2

A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide.

Rosenthal M, Lindner JKN, Gerstmann U, Meier A, Schmidt WG, Wilhelm R. Rosenthal M, et al. Among authors: schmidt wg. RSC Adv. 2020 Nov 25;10(70):42930-42937. doi: 10.1039/d0ra08749a. eCollection 2020 Nov 23. RSC Adv. 2020. PMID: 35514879 Free PMC article.

3

Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.

Krenz M, Gerstmann U, Schmidt WG. Krenz M, et al. Among authors: schmidt wg. Phys Rev Lett. 2024 Feb 16;132(7):076201. doi: 10.1103/PhysRevLett.132.076201. Phys Rev Lett. 2024. PMID: 38427899

4

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition.

Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Lücke A, et al. Among authors: schmidt wg. J Comput Chem. 2017 Oct 5;38(26):2276-2282. doi: 10.1002/jcc.24878. Epub 2017 Jul 18. J Comput Chem. 2017. PMID: 28718945

5

Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111).

Aldahhak H, Paszkiewicz M, Rauls E, Allegretti F, Tebi S, Papageorgiou AC, Zhang YQ, Zhang L, Lin T, Paintner T, Koch R, Schmidt WG, Barth JV, Schöfberger W, Müllegger S, Klappenberger F, Gerstmann U. Aldahhak H, et al. Among authors: schmidt wg. Chemistry. 2018 May 7;24(26):6787-6797. doi: 10.1002/chem.201705921. Epub 2018 Apr 23. Chemistry. 2018. PMID: 29493819

6

Oxygen and potassium vacancies in KTP calculated from first principles.

Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Bocchini A, et al. Among authors: schmidt wg. J Phys Condens Matter. 2019 Sep 25;31(38):385401. doi: 10.1088/1361-648X/ab295c. Epub 2019 Jun 12. J Phys Condens Matter. 2019. PMID: 31189148

7

Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.

Krenz M, Gerstmann U, Schmidt WG. Krenz M, et al. Among authors: schmidt wg. ACS Omega. 2020 Sep 9;5(37):24057-24063. doi: 10.1021/acsomega.0c03483. eCollection 2020 Sep 22. ACS Omega. 2020. PMID: 32984727 Free PMC article.

8

Spin Polarization, Electron-Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.

Jurgen von Bardeleben H, Cantin JL, Gerstmann U, Schmidt WG, Biktagirov T. Jurgen von Bardeleben H, et al. Among authors: schmidt wg. Nano Lett. 2021 Oct 13;21(19):8119-8125. doi: 10.1021/acs.nanolett.1c02564. Epub 2021 Sep 28. Nano Lett. 2021. PMID: 34581585

9

Adatom mediated adsorption of N-heterocyclic carbenes on Cu(111) and Au(111).

Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Jain M, et al. Among authors: schmidt wg. J Comput Chem. 2022 Mar 5;43(6):413-420. doi: 10.1002/jcc.26801. Epub 2021 Dec 30. J Comput Chem. 2022. PMID: 34967459

10

[Cu₆ (NGuaS)₆ ]²⁺ and its oxidized and reduced derivatives: Confining electrons on a torus.

Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S. Witte M, et al. Among authors: schmidt wg. J Comput Chem. 2017 Jul 15;38(20):1752-1761. doi: 10.1002/jcc.24798. Epub 2017 Apr 10. J Comput Chem. 2017. PMID: 28394037

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