Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Additional filters

Article Language

Species

Sex

Age

Other

Search Results

30 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Publication Date timeline is not available.
Page 1
TURBOMOLE: Today and Tomorrow.
Franzke YJ, Holzer C, Andersen JH, Begušić T, Bruder F, Coriani S, Della Sala F, Fabiano E, Fedotov DA, Fürst S, Gillhuber S, Grotjahn R, Kaupp M, Kehry M, Krstić M, Mack F, Majumdar S, Nguyen BD, Parker SM, Pauly F, Pausch A, Perlt E, Phun GS, Rajabi A, Rappoport D, Samal B, Schrader T, Sharma M, Tapavicza E, Treß RS, Voora V, Wodyński A, Yu JM, Zerulla B, Furche F, Hättig C, Sierka M, Tew DP, Weigend F. Franzke YJ, et al. Among authors: wodynski a. J Chem Theory Comput. 2023 Oct 24;19(20):6859-6890. doi: 10.1021/acs.jctc.3c00347. Epub 2023 Jun 29. J Chem Theory Comput. 2023. PMID: 37382508 Free PMC article. Review.
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.
Balasubramani SG, Chen GP, Coriani S, Diedenhofen M, Frank MS, Franzke YJ, Furche F, Grotjahn R, Harding ME, Hättig C, Hellweg A, Helmich-Paris B, Holzer C, Huniar U, Kaupp M, Marefat Khah A, Karbalaei Khani S, Müller T, Mack F, Nguyen BD, Parker SM, Perlt E, Rappoport D, Reiter K, Roy S, Rückert M, Schmitz G, Sierka M, Tapavicza E, Tew DP, van Wüllen C, Voora VK, Weigend F, Wodyński A, Yu JM. Balasubramani SG, et al. Among authors: wodynski a. J Chem Phys. 2020 May 14;152(18):184107. doi: 10.1063/5.0004635. J Chem Phys. 2020. PMID: 32414256 Free PMC article.
Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems.
Wodyński A, Kaupp M. Wodyński A, et al. J Chem Theory Comput. 2022 Oct 11;18(10):6111-6123. doi: 10.1021/acs.jctc.2c00795. Epub 2022 Sep 28. J Chem Theory Comput. 2022. PMID: 36170626
The recent idea (Wodynski, A.; Arbuznikov, A. V.; Kaupp M. J. Chem. Phys. 2021, 155, 144101) to augment local hybrid functionals by a strong-correlation (sc) factor obtained from the adiabatic connection in the spirit of the KP16 model has been extende …
The recent idea (Wodynski, A.; Arbuznikov, A. V.; Kaupp M. J. Chem. Phys. 2021, 155, 144101) to augment local hybrid fu …
30 results