Laboratory of Theoretical Chemistry, Namur Institute of Structured Matter (NISM), University of Namur, Rue de Bruxelles, 61, B-5000, Namur, Belgium.
ChemistryOpen. 2023 Jan;12(1):e202200248. doi: 10.1002/open.202200248.
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.
本月的封面图片邀请了比利时那慕尔大学的 Tarcius N. Ramos 博士和 Benoît Champagne 教授。该封面图片展示了水-真空界面上的二次谐波产生的界面选择性，这是这项工作的目标。更详细地说，通过结合经典分子动力学和量子化学模拟，计算了分子的第一超极化率响应，我们的模型能够区分体相和界面贡献。阅读他们在 Open Chemistry 上的研究文章的全文，请点击 10.1002/open.202200045。
