Front Cover: Investigation of the Second Harmonic Generation at the Water–Vacuum Interface by Using Multi‐Scale Modeling Methods (ChemistryOpen 1/2023) |
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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: | The Front Cover 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. More information can be found in the Research Article by Tárcius N. Ramos et al. |
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| Keywords: | air– water interface, embedding effects, first hyperpolarizability, second harmonic generation, sequential MD-then-QM approach |
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