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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045.
J Chem Phys. 2020.
PMID: 33687235
Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods.
Hehn AS, Sertcan B, Belleflamme F, Chulkov SK, Watkins MB, Hutter J.
Hehn AS, et al. Among authors: belleflamme f.
J Chem Theory Comput. 2022 Jul 12;18(7):4186-4202. doi: 10.1021/acs.jctc.2c00144. Epub 2022 Jun 27.
J Chem Theory Comput. 2022.
PMID: 35759470
Free PMC article.
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Radicals in aqueous solution: assessment of density-corrected SCAN functional.
Belleflamme F, Hutter J.
Belleflamme F, et al.
Phys Chem Chem Phys. 2023 Aug 9;25(31):20817-20836. doi: 10.1039/d3cp02517a.
Phys Chem Chem Phys. 2023.
PMID: 37497572
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A variational formulation of the Harris functional as a correction to approximate Kohn-Sham density functional theory.
Belleflamme F, Hehn AS, Iannuzzi M, Hutter J.
Belleflamme F, et al.
J Chem Phys. 2023 Feb 7;158(5):054111. doi: 10.1063/5.0122671.
J Chem Phys. 2023.
PMID: 36754794
Free article.
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