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Cover Image, Volume 37, Issue 30
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24514
Subject(s) - cover (algebra) , ab initio , volume (thermodynamics) , image (mathematics) , citation , computer science , physics , library science , quantum mechanics , artificial intelligence , engineering , mechanical engineering
On page 2659 (DOI: 10.1002/jcc.24509 ), Alessandro Damin and colleagues seek to underline the role of dispersive forces in correctly determining the adsorption energies of H 2 O and NH 3 in Ti chabazite: first dispersive contributions have been included through an ONIOM scheme, comparing the results from semiempirical Grimme scheme and fully ab initio MP2. Being the key contribution of dispersion proved, a fully periodic, Grimme dispersions inclusive approach has been applied, coming to results close to the experimental values.