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- Fragmentation of natural orbital occupation numbers‐based diagnostic of differential multireference character in complexes with hydrogen bonds
Šulka Martin ; 067000 Dubecký Matúš ; 067000
Journal of Computational Chemistry . Vol. 42, iss. 7 (2021), s. 475-483
coupled-cluster electron correlation multireference character noncovalent interactions
https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26470
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- Ab initio study of NMR shielding of alkali earth metal ions in water complexes and magnetic moments of alkali earth metal nuclei
Antušek Andrej ; M1000 Rodziewicz Pawel Kaczmarek-Kedziera Anna Jaszunski Michal
Chemical Physics Letters . Vol. 588 (2013), s.57-62
molecular-dynamics simulations coupled-cluster
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