{"volume":25,"doi":"10.3390/molecules25173939","abstract":[{"text":"<jats:p>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 obtained using the maximally localized Wannier functions, the fluctuations in polarizability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes.</jats:p>","lang":"eng"}],"status":"public","author":[{"first_name":"Deepak","full_name":"Ojha, Deepak","last_name":"Ojha"},{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne"}],"_id":"19679","intvolume":"        25","publication_identifier":{"issn":["1420-3049"]},"year":"2020","type":"journal_article","publication":"Molecules","date_created":"2020-09-25T08:34:34Z","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"short":"D. Ojha, T.D. Kühne, Molecules 25 (2020).","chicago":"Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” <i>Molecules</i> 25 (2020). <a href=\"https://doi.org/10.3390/molecules25173939\">https://doi.org/10.3390/molecules25173939</a>.","ama":"Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. <i>Molecules</i>. 2020;25. doi:<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>","bibtex":"@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>}, number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.}, year={2020} }","mla":"Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” <i>Molecules</i>, vol. 25, 3939, 2020, doi:<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>.","apa":"Ojha, D., &#38; Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. <i>Molecules</i>, <i>25</i>. <a href=\"https://doi.org/10.3390/molecules25173939\">https://doi.org/10.3390/molecules25173939</a>","ieee":"D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” <i>Molecules</i>, vol. 25, 2020."},"user_id":"71692","publication_status":"published","date_updated":"2022-01-06T06:54:09Z","language":[{"iso":"eng"}],"article_number":"3939","title":"“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface"}