Tag: Astrochemistry Molecular Astrophysics; PAH As

15 documents

Ab Initio Study of the Adducts of Small Molecules with the Isolated Hydroxyl of Silica and the Brønsted Site in Zeolites:  A Comparison between B3-LYP and MP2 Methods

An ab initio study of terminal SiOH and bridging Si(OH)Al groups in zeolites and their interaction with carbon monoxide

CO/MgO(001) at different CO coverages: a periodic ab initio Hartree–Fock and B3-LYP study

Surface Features of P-Doped Silica Explored with CD 3 CN Adsorption:  Can Si Atoms Act as Lewis Centers?

Ab initio modelling of protein–biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces

Computational study of interstellar glycine formation occurring at radical surfaces of wáter-ice dust particles

Comment on “The structure of monolayer SiO2 on Mo(112): A 2-D [Si–O–Si] network or isolated [SiO4] units?”

Characterisation of Lewis and Brønsted acidic sites in H-MFI and H-BEA zeolites: a thermodynamic and ab initio study

Characterisation of defective silicalites †

Elastic and Vibrational Properties of α- and β-PbO

Vibrational Spectrum of Katoite Ca 3 Al 2 [(OH) 4 ] 3 :  A Periodic ab Initio Study

Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum

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