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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: weigend f. J Chem Phys. 2020 May 14;152(18):184107. doi: 10.1063/5.0004635. J Chem Phys. 2020. PMID: 32414256 Free PMC article.
Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: a systematic and unbiased approach to structures of mixed-metallic clusters.
Weigend F. Weigend F. J Chem Phys. 2014 Oct 7;141(13):134103. doi: 10.1063/1.4896658. J Chem Phys. 2014. PMID: 25296780
In the framework of electronic structure methods this second issue is treatable at comparably low cost at least for elements with similar atomic number by means of first-order perturbation theory, as shown previously [F. Weigend, C. Schrodt, and R. Ahlrichs, J. Chem …
In the framework of electronic structure methods this second issue is treatable at comparably low cost at least for elements with similar at …
{μ-PbSe}: a heavy CO homologue as an unexpected ligand.
Thiele G, Franzke Y, Weigend F, Dehnen S. Thiele G, et al. Among authors: weigend f. Angew Chem Int Ed Engl. 2015 Sep 14;54(38):11283-8. doi: 10.1002/anie.201504863. Epub 2015 Jul 31. Angew Chem Int Ed Engl. 2015. PMID: 26230752
Quasi-Particle Self-Consistent GW for Molecules.
Kaplan F, Harding ME, Seiler C, Weigend F, Evers F, van Setten MJ. Kaplan F, et al. Among authors: weigend f. J Chem Theory Comput. 2016 Jun 14;12(6):2528-41. doi: 10.1021/acs.jctc.5b01238. Epub 2016 May 26. J Chem Theory Comput. 2016. PMID: 27168352
148 results