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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: grotjahn r. 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: grotjahn r. J Chem Phys. 2020 May 14;152(18):184107. doi: 10.1063/5.0004635. J Chem Phys. 2020. PMID: 32414256 Free PMC article.
Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra.
Grotjahn R, Kaupp M. Grotjahn R, et al. J Chem Theory Comput. 2020 Sep 8;16(9):5821-5834. doi: 10.1021/acs.jctc.0c00520. Epub 2020 Aug 7. J Chem Theory Comput. 2020. PMID: 32698580
Computation of such properties requires the optimization of excited states, which is facilitated by the recent implementation of excited-state gradients for local hybrid functionals in the TURBOMOLE program (Grotjahn, R.; Furche, F.; Kaupp, M. J. Chem. Theory Comput …
Computation of such properties requires the optimization of excited states, which is facilitated by the recent implementation of excited-sta …
23 results