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Toward Detection of the Molecular Parity Violation in Chiral Ru(acac)3 and Os(acac)3.
J Phys Chem Lett. 2022 Oct 27;13(42):10011-10017. doi: 10.1021/acs.jpclett.2c02434. Epub 2022 Oct 20.
J Phys Chem Lett. 2022.
PMID: 36264147
Free PMC article.
Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties.
Haase PAB, Eliav E, Iliaš M, Borschevsky A.
Haase PAB, et al.
J Phys Chem A. 2020 Apr 23;124(16):3157-3169. doi: 10.1021/acs.jpca.0c00877. Epub 2020 Apr 8.
J Phys Chem A. 2020.
PMID: 32202783
Free PMC article.
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Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study.
Sami S, Haase PAB, Alessandri R, Broer R, Havenith RWA.
Sami S, et al. Among authors: haase pab.
J Phys Chem A. 2018 Apr 19;122(15):3919-3926. doi: 10.1021/acs.jpca.8b01348. Epub 2018 Apr 5.
J Phys Chem A. 2018.
PMID: 29561616
Free PMC article.
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Quantum chemical topology at the spin-orbit configuration interaction level: Application to astatine compounds.
Gomez Pech C, Haase PAB, Sergentu DC, Borschevsky A, Pilmé J, Galland N, Maurice R.
Gomez Pech C, et al. Among authors: haase pab.
J Comput Chem. 2020 Sep 5;41(23):2055-2065. doi: 10.1002/jcc.26373. Epub 2020 Jul 3.
J Comput Chem. 2020.
PMID: 32618362
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Systematic study and uncertainty evaluation of P, T-odd molecular enhancement factors in BaF.
Haase PAB, Doeglas DJ, Boeschoten A, Eliav E, Iliaš M, Aggarwal P, Bethlem HL, Borschevsky A, Esajas K, Hao Y, Hoekstra S, Marshall VR, Meijknecht TB, Mooij MC, Steinebach K, Timmermans RGE, Touwen AP, Ubachs W, Willmann L, Yin Y; (NL-eEDM Collaboration).
Haase PAB, et al.
J Chem Phys. 2021 Jul 21;155(3):034309. doi: 10.1063/5.0047344.
J Chem Phys. 2021.
PMID: 34293876
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Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2- and [IrF6 ]2.
Haase PAB, Repisky M, Komorovsky S, Bendix J, Sauer SPA.
Haase PAB, et al.
Chemistry. 2018 Apr 6;24(20):5124-5133. doi: 10.1002/chem.201704653. Epub 2017 Dec 4.
Chemistry. 2018.
PMID: 29027277
Free PMC article.
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RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constants.
Schnack-Petersen AK, Haase PAB, Faber R, Provasi PF, Sauer SPA.
Schnack-Petersen AK, et al. Among authors: haase pab.
J Comput Chem. 2018 Dec 15;39(32):2647-2666. doi: 10.1002/jcc.25712.
J Comput Chem. 2018.
PMID: 30515901
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Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies.
Haase PAB, Faber R, Provasi PF, Sauer SPA.
Haase PAB, et al.
J Comput Chem. 2020 Jan 5;41(1):43-55. doi: 10.1002/jcc.26074. Epub 2019 Oct 1.
J Comput Chem. 2020.
PMID: 31576598
Free PMC article.
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