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Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory.
Nat Commun. 2024 Apr 26;15(1):3551. doi: 10.1038/s41467-024-47690-x.
Nat Commun. 2024.
PMID: 38670938
Free PMC article.
Particle-Breaking Unrestricted Hartree-Fock Theory for Open Molecular Systems.
Paul Née Matveeva R, Folkestad SD, Sannes BS, Høyvik IM.
Paul Née Matveeva R, et al.
J Phys Chem A. 2024 Feb 29;128(8):1533-1542. doi: 10.1021/acs.jpca.3c07231. Epub 2024 Feb 13.
J Phys Chem A. 2024.
PMID: 38351699
Free PMC article.
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Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium.
Folkestad SD, Paul AC, Paul Née Matveeva R, Reinholdt P, Coriani S, Odelius M, Koch H.
Folkestad SD, et al. Among authors: paul nee matveeva r.
J Chem Theory Comput. 2024 May 7. doi: 10.1021/acs.jctc.4c00105. Online ahead of print.
J Chem Theory Comput. 2024.
PMID: 38713524
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