Modeling and spectral simulation of formic acid dimer in Ar matrix using ONIOM calculations
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DOI: 10.1016/j.comptc.2019.06.005
Abstract: Abstract The supermolecule approach has been used to model molecules embedded in a solid argon matrix. The interaction between the guest and the host atoms in the first solvation shell (FSS) are evaluated using density… read more here.
Keywords: using oniom; formic acid; matrix; oniom calculations ... See more keywords