Egger DA - Search Results

1

Rapid Characterization of Point Defects in Solid-State Ion Conductors Using Raman Spectroscopy, Machine-Learning Force Fields, and Atomic Raman Tensors.

O'Leary W, Grumet M, Kaiser W, Bučko T, Rupp JLM, Egger DA. O'Leary W, et al. Among authors: egger da. J Am Chem Soc. 2024 Oct 2;146(39):26863-26876. doi: 10.1021/jacs.4c07812. Epub 2024 Sep 18. J Am Chem Soc. 2024. PMID: 39292100 Free PMC article.

2

Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures.

Egger DA, Ruiz VG, Saidi WA, Bučko T, Tkatchenko A, Zojer E. Egger DA, et al. J Phys Chem C Nanomater Interfaces. 2013 Feb 14;117(6):3055-3061. doi: 10.1021/jp309943k. Epub 2013 Jan 8. J Phys Chem C Nanomater Interfaces. 2013. PMID: 23447750 Free PMC article.

3

Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy.

Huang YL, Wruss E, Egger DA, Kera S, Ueno N, Saidi WA, Bucko T, Wee AT, Zojer E. Huang YL, et al. Among authors: egger da. Molecules. 2014 Mar 7;19(3):2969-92. doi: 10.3390/molecules19032969. Molecules. 2014. PMID: 24609018 Free PMC article.

4

Anharmonic Lattice Dynamics in Sodium Ion Conductors.

Brenner TM, Grumet M, Till P, Asher M, Zeier WG, Egger DA, Yaffe O. Brenner TM, et al. Among authors: egger da. J Phys Chem Lett. 2022 Jun 30;13(25):5938-5945. doi: 10.1021/acs.jpclett.2c00904. Epub 2022 Jun 22. J Phys Chem Lett. 2022. PMID: 35731950 Free PMC article.

5

Temperature-transferable tight-binding model using a hybrid-orbital basis.

Schwade M, Schilcher MJ, Reverón Baecker C, Grumet M, Egger DA. Schwade M, et al. Among authors: egger da. J Chem Phys. 2024 Apr 7;160(13):134102. doi: 10.1063/5.0197986. J Chem Phys. 2024. PMID: 38557853

6

Disentangling the effects of structure and lone-pair electrons in the lattice dynamics of halide perovskites.

Caicedo-Dávila S, Cohen A, Motti SG, Isobe M, McCall KM, Grumet M, Kovalenko MV, Yaffe O, Herz LM, Fabini DH, Egger DA. Caicedo-Dávila S, et al. Among authors: egger da. Nat Commun. 2024 May 17;15(1):4184. doi: 10.1038/s41467-024-48581-x. Nat Commun. 2024. PMID: 38760360 Free PMC article.

7

Optically Induced Long-Lived Chirality Memory in the Color-Tunable Chiral Lead-Free Semiconductor (R)/(S)-CHEA₄Bi₂Br_xI_10-x (x = 0-10).

Liu S, Heindl MW, Fehn N, Caicedo-Dávila S, Eyre L, Kronawitter SM, Zerhoch J, Bodnar S, Shcherbakov A, Stadlbauer A, Kieslich G, Sharp ID, Egger DA, Kartouzian A, Deschler F. Liu S, et al. Among authors: egger da. J Am Chem Soc. 2022 Aug 10;144(31):14079-14089. doi: 10.1021/jacs.2c01994. Epub 2022 Jul 27. J Am Chem Soc. 2022. PMID: 35895312

8

Accurate non-adiabatic couplings from optimally tuned range-separated hybrid functionals.

Kretz B, Egger DA. Kretz B, et al. Among authors: egger da. J Chem Phys. 2022 Sep 14;157(10):101104. doi: 10.1063/5.0099854. J Chem Phys. 2022. PMID: 36109234

9

Collectively induced quantum-confined Stark effect in monolayers of molecules consisting of polar repeating units.

Rissner F, Egger DA, Natan A, Körzdörfer T, Kümmel S, Kronik L, Zojer E. Rissner F, et al. Among authors: egger da. J Am Chem Soc. 2011 Nov 23;133(46):18634-45. doi: 10.1021/ja203579c. Epub 2011 Oct 27. J Am Chem Soc. 2011. PMID: 21955058 Free PMC article.

10

Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory.

Kretz B, Egger DA. Kretz B, et al. Among authors: egger da. J Chem Theory Comput. 2021 Jan 12;17(1):357-366. doi: 10.1021/acs.jctc.0c00858. Epub 2020 Dec 7. J Chem Theory Comput. 2021. PMID: 33284603

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