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MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties.
J Chem Theory Comput. 2023 Jan 10;19(1):137-146. doi: 10.1021/acs.jctc.2c00982. Epub 2022 Nov 21.
J Chem Theory Comput. 2023.
PMID: 36410396
Free PMC article.
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.
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.
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Multiwavelets applied to metal-ligand interactions: Energies free from basis set errors.
Brakestad A, Wind P, Jensen SR, Frediani L, Hopmann KH.
Brakestad A, et al.
J Chem Phys. 2021 Jun 7;154(21):214302. doi: 10.1063/5.0046023.
J Chem Phys. 2021.
PMID: 34240981
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Dynamical Insights into the Decomposition of 1,2-Dioxetane.
Vacher M, Brakestad A, Karlsson HO, Fdez Galván I, Lindh R.
Vacher M, et al. Among authors: brakestad a.
J Chem Theory Comput. 2017 Jun 13;13(6):2448-2457. doi: 10.1021/acs.jctc.7b00198. Epub 2017 May 4.
J Chem Theory Comput. 2017.
PMID: 28437611
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Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes.
Fdez Galván I, Brakestad A, Vacher M.
Fdez Galván I, et al. Among authors: brakestad a.
Phys Chem Chem Phys. 2022 Jan 19;24(3):1638-1653. doi: 10.1039/d1cp05028a.
Phys Chem Chem Phys. 2022.
PMID: 34989378
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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.
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.
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