“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.
"}],"publisher":"Royal Society of Chemistry (RSC)","publication_status":"published","issue":"22","type":"journal_article","page":"14355-14359","year":"2015","intvolume":" 17","_id":"34307","doi":"10.1039/c4cp05192k","citation":{"apa":"Spura, T., Elgabarty, H., & Kühne, T. (2015). “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics, 17(22), 14355–14359. https://doi.org/10.1039/c4cp05192k","short":"T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359.","mla":"Spura, Thomas, et al. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.” Physical Chemistry Chemical Physics, vol. 17, no. 22, Royal Society of Chemistry (RSC), 2015, pp. 14355–59, doi:10.1039/c4cp05192k.","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.” Physical Chemistry Chemical Physics 17, no. 22 (2015): 14355–59. https://doi.org/10.1039/c4cp05192k.","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,” Physical Chemistry Chemical Physics, vol. 17, no. 22, pp. 14355–14359, 2015, doi: 10.1039/c4cp05192k.","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. Physical Chemistry Chemical Physics. 2015;17(22):14355-14359. doi:10.1039/c4cp05192k","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={10.1039/c4cp05192k}, 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} }"},"keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"volume":17,"author":[{"last_name":"Spura","full_name":"Spura, Thomas","first_name":"Thomas"},{"full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","id":"60250","last_name":"Elgabarty","first_name":"Hossam"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"publication":"Physical Chemistry Chemical Physics","date_updated":"2022-12-09T12:19:55Z","user_id":"60250","language":[{"iso":"eng"}],"date_created":"2022-12-09T12:12:11Z"}