{"title":"“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer","publication_status":"published","date_updated":"2022-12-09T12:19:55Z","language":[{"iso":"eng"}],"publisher":"Royal Society of Chemistry (RSC)","citation":{"mla":"Spura, Thomas, et al. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.” <i>Physical Chemistry Chemical Physics</i>, vol. 17, no. 22, Royal Society of Chemistry (RSC), 2015, pp. 14355–59, doi:<a href=\"https://doi.org/10.1039/c4cp05192k\">10.1039/c4cp05192k</a>.","short":"T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359.","apa":"Spura, T., Elgabarty, H., &#38; Kühne, T. (2015). “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. <i>Physical Chemistry Chemical Physics</i>, <i>17</i>(22), 14355–14359. <a href=\"https://doi.org/10.1039/c4cp05192k\">https://doi.org/10.1039/c4cp05192k</a>","ieee":"T. Spura, H. Elgabarty, and T. Kühne, “‘On-the-fly’ coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer,” <i>Physical Chemistry Chemical Physics</i>, vol. 17, no. 22, pp. 14355–14359, 2015, doi: <a href=\"https://doi.org/10.1039/c4cp05192k\">10.1039/c4cp05192k</a>.","chicago":"Spura, Thomas, Hossam Elgabarty, and Thomas Kühne. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.” <i>Physical Chemistry Chemical Physics</i> 17, no. 22 (2015): 14355–59. <a href=\"https://doi.org/10.1039/c4cp05192k\">https://doi.org/10.1039/c4cp05192k</a>.","ama":"Spura T, Elgabarty H, Kühne T. “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. <i>Physical Chemistry Chemical Physics</i>. 2015;17(22):14355-14359. doi:<a href=\"https://doi.org/10.1039/c4cp05192k\">10.1039/c4cp05192k</a>","bibtex":"@article{Spura_Elgabarty_Kühne_2015, title={“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer}, volume={17}, DOI={<a href=\"https://doi.org/10.1039/c4cp05192k\">10.1039/c4cp05192k</a>}, number={22}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Spura, Thomas and Elgabarty, Hossam and Kühne, Thomas}, year={2015}, pages={14355–14359} }"},"user_id":"60250","page":"14355-14359","type":"journal_article","publication":"Physical Chemistry Chemical Physics","issue":"22","date_created":"2022-12-09T12:12:11Z","status":"public","author":[{"first_name":"Thomas","last_name":"Spura","full_name":"Spura, Thomas"},{"full_name":"Elgabarty, Hossam","last_name":"Elgabarty","first_name":"Hossam","id":"60250","orcid":"0000-0002-4945-1481"},{"last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079"}],"_id":"34307","intvolume":"        17","publication_identifier":{"issn":["1463-9076","1463-9084"]},"year":"2015","volume":17,"doi":"10.1039/c4cp05192k","abstract":[{"text":"<p>“On-the-fly” coupled cluster-based path-integral molecular dynamics simulations predict that the effective potential of the protonated water–dimer has a single-well only.</p>","lang":"eng"}],"keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"]}