Bredow T - Search Results

1

Bridging experiment and theory: enhancing the electrical conductivities of soft-templated niobium-doped mesoporous titania films.

Frisch M , Laun J , Marquardt J , Arinchtein A , Bauerfeind K , Bernsmeier D , Bernicke M , Bredow T , Kraehnert R . Frisch M , et al. Among authors: bredow t. Phys Chem Chem Phys. 2021 Feb 7;23(5):3219-3224. doi: 10.1039/d0cp06544g. Epub 2021 Feb 3. Phys Chem Chem Phys. 2021. PMID: 33534871

2

Chiral self-organized single 2D-layers of tetramers from a functional donor-acceptor molecule by the surface template effect.

Kny AJ, Reimer M, Al-Shamery N, Tomar R, Bredow T, Olthof S, Hertel D, Meerholz K, Sokolowski M. Kny AJ, et al. Among authors: bredow t. Nanoscale. 2023 Jun 23;15(24):10319-10329. doi: 10.1039/d3nr00767g. Nanoscale. 2023. PMID: 37282835

3

Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations.

Laun J, Vilela Oliveira D, Bredow T. Laun J, et al. Among authors: bredow t. J Comput Chem. 2018 Jul 15;39(19):1285-1290. doi: 10.1002/jcc.25195. Epub 2018 Feb 22. J Comput Chem. 2018. PMID: 29468714

4

BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations.

Vilela Oliveira D, Laun J, Peintinger MF, Bredow T. Vilela Oliveira D, et al. Among authors: bredow t. J Comput Chem. 2019 Oct 15;40(27):2364-2376. doi: 10.1002/jcc.26013. Epub 2019 Jul 1. J Comput Chem. 2019. PMID: 31260123

Revised versions of our published pob-TZVP [Peintinger, M. F.; Oliveira, D. V. and Bredow, T., J. Comput. Chem., 2013, 34 (6), 451-459.] and unpublished pob-DZVP basis sets, denoted as pob-TZVP-rev2 and pob-DZVP-rev2, have been derived for the elements HBr. ...

Revised versions of our published pob-TZVP [Peintinger, M. F.; Oliveira, D. V. and Bredow, T., J. Comput. Chem., 2013, 34 (6), …

5

Influence of Spin State and Cation Distribution on Stability and Electronic Properties of Ternary Transition-Metal Oxides.

Ulpe AC, Bauerfeind KCL, Bredow T. Ulpe AC, et al. Among authors: bredow t. ACS Omega. 2019 Feb 25;4(2):4138-4146. doi: 10.1021/acsomega.8b03254. eCollection 2019 Feb 28. ACS Omega. 2019. PMID: 31459622 Free PMC article.

6

BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the sixth period for solid-state calculations.

Laun J, Bredow T. Laun J, et al. Among authors: bredow t. J Comput Chem. 2021 Jun 5;42(15):1064-1072. doi: 10.1002/jcc.26521. Epub 2021 Mar 31. J Comput Chem. 2021. PMID: 33792062

They are an extension of the pob-TZVP-rev2 [Vilela Oliveira, D.; Laun, J.; Peintinger, M. F. and Bredow, T., J. Comput. Chem., 2019, 40 (27), 2364-2376] basis sets and are based on the fully relativistic effective core potentials (ECPs) of the Stuttgart/Cologne grou …

They are an extension of the pob-TZVP-rev2 [Vilela Oliveira, D.; Laun, J.; Peintinger, M. F. and Bredow, T., J. Comput. Chem., …

7

Mesoporous WC_x Films with NiO-Protected Surface: Highly Active Electrocatalysts for the Alkaline Oxygen Evolution Reaction.

Frisch M, Ye MY, Hamid Raza M, Arinchtein A, Bernsmeier D, Gomer A, Bredow T, Pinna N, Kraehnert R. Frisch M, et al. Among authors: bredow t. ChemSusChem. 2021 Nov 4;14(21):4708-4717. doi: 10.1002/cssc.202101243. Epub 2021 Sep 8. ChemSusChem. 2021. PMID: 34498408 Free PMC article.

8

BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculations.

Laun J, Bredow T. Laun J, et al. Among authors: bredow t. J Comput Chem. 2022 May 5;43(12):839-846. doi: 10.1002/jcc.26839. Epub 2022 Mar 18. J Comput Chem. 2022. PMID: 35302265

9

Effect of cation configuration and solvation on the band positions of zinc ferrite (100).

Bauerfeind KCL, Bredow T. Bauerfeind KCL, et al. Among authors: bredow t. Photochem Photobiol Sci. 2022 Jun;21(6):1091-1100. doi: 10.1007/s43630-022-00201-7. Epub 2022 Mar 31. Photochem Photobiol Sci. 2022. PMID: 35355230

10

BSSE-corrected consistent Gaussian basis sets of triple-zeta valence quality of the lanthanides La-Lu for solid-state calculations.

Seidler LM, Laun J, Bredow T. Seidler LM, et al. Among authors: bredow t. J Comput Chem. 2023 Jun 5;44(15):1418-1425. doi: 10.1002/jcc.27097. Epub 2023 Mar 11. J Comput Chem. 2023. PMID: 36905233

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