Investigation of the Second Harmonic Generation at the Water–Vacuum Interface by Using Multi‐Scale Modeling Methods |
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| Authors: | Dr. Tá rcius N. Ramos,Prof. Dr. Benoî t Champagne |
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| Affiliation: | 1. Laboratory of Theoretical Chemistry, Namur Institute of Structured Matter (NISM), University of Namur, Rue de Bruxelles, 61, B-5000 Namur Belgium ; 2. Laboratory of Theoretical Chemistry, Namur Institute of Structured Matter (NISM), University of Namur, Rue de Bruxelles, 61, B-5000 Namur Belgium |
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| Abstract: | Invited for this month′s cover picture are Dr. Tárcius N. Ramos and Prof. Benoît Champagne at the University of Namur (Belgium). The cover picture shows the interfacial selectivity of second harmonic generation at the water‐vacuum interface, which is targeted in this work. In more details, the molecular first hyperpolarizability responses have been calculated by combining classical molecular dynamics and quantum chemistry simulations, and our model was able to distinguish between the bulk and the interfacial contributions. Read the full text of their Research Article at 10.1002/open.202200045. “… The orientation of the polarization induced by the explicit surrounding water molecules is essential for describing interfacial second harmonic generation studies….” Find out more about the story behind the front cover research at 10.1002/open.202200045. |
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