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OpenAccess [PUBDB-2018-00410] Journal Article
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Sensitivity of core-level spectroscopy to electrostatic environments of nitrile groups: An ab initio study
Structural dynamics 4(5), 054102 - () [10.1063/1.5003404]  GO
Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bonding on the electronic structure of hydrogen cyanide (HCN). Our calculations determine the origin of nitrogen-specific Raman spectral features from resonant inelastic X-ray scattering occurring in the presence of a water molecule and an electric dipole field. [...]
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