Performance of molecular orbital methods and density functional theory in the computation of geometries and energies of metal aqua ions.

scientific article published in February 2005

Performance of molecular orbital methods and density functional theory in the computation of geometries and energies of metal aqua ions. is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1021/JP045407V
P698PubMed publication ID16851123
P5875ResearchGate publication ID6935035

P2093author name stringFrançois P Rotzinger
P433issue4
P407language of work or nameEnglishQ1860
P921main subjectdensity functional theoryQ1048589
P304page(s)1510-1527
P577publication date2005-02-01
P1433published inJournal of Physical Chemistry BQ668669
P1476titlePerformance of molecular orbital methods and density functional theory in the computation of geometries and energies of metal aqua ions.
P478volume109

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cites work (P2860)
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Q50047515[UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations

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