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“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface

In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are o...

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Publicat a:Molecules
Autors principals: Ojha, Deepak, Kühne, Thomas D.
Format: Artigo
Idioma:Inglês
Publicat: MDPI 2020
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC7504776/
https://ncbi.nlm.nih.gov/pubmed/32872259
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25173939
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