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The Elephant in the Room of Density Functional Theory Calculations.
Jensen SR, Saha S, Flores-Livas JA, Huhn W, Blum V, Goedecker S, Frediani L. Jensen SR, et al. Among authors: frediani l. J Phys Chem Lett. 2017 Apr 6;8(7):1449-1457. doi: 10.1021/acs.jpclett.7b00255. Epub 2017 Mar 20. J Phys Chem Lett. 2017. PMID: 28291362
Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 Species.
Brakestad A, Jensen SR, Wind P, D'Alessandro M, Genovese L, Hopmann KH, Frediani L. Brakestad A, et al. Among authors: frediani l. J Chem Theory Comput. 2020 Aug 11;16(8):4874-4882. doi: 10.1021/acs.jctc.0c00128. Epub 2020 Jul 8. J Chem Theory Comput. 2020. PMID: 32544327 Free PMC article.
Quantifying Intramolecular Basis Set Superposition Errors.
Pitteloud Q, Wind P, Jensen SR, Frediani L, Jensen F. Pitteloud Q, et al. Among authors: frediani l. J Chem Theory Comput. 2023 Sep 12;19(17):5863-5871. doi: 10.1021/acs.jctc.3c00693. Epub 2023 Aug 18. J Chem Theory Comput. 2023. PMID: 37595013
Full Breit Hamiltonian in the Multiwavelets Framework.
Tantardini C, Di Remigio Eikås R, Bjørgve M, Jensen SR, Frediani L. Tantardini C, et al. Among authors: frediani l. J Chem Theory Comput. 2024 Jan 23;20(2):882-890. doi: 10.1021/acs.jctc.3c01056. Epub 2024 Jan 1. J Chem Theory Comput. 2024. PMID: 38163290 Free PMC article.
Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark.
Brakestad A, Jensen SR, Tantardini C, Pitteloud Q, Wind P, Užulis J, Gulans A, Hopmann KH, Frediani L. Brakestad A, et al. Among authors: frediani l. J Chem Theory Comput. 2024 Jan 23;20(2):728-737. doi: 10.1021/acs.jctc.3c01095. Epub 2024 Jan 5. J Chem Theory Comput. 2024. PMID: 38181377 Free PMC article.
53 results