{"citation":{"ama":"Alibakhshi A, Schäfer LV. Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces. <i>Nature Communications</i>. 2024;15(1). doi:<a href=\"https://doi.org/10.1038/s41467-024-50408-8\">10.1038/s41467-024-50408-8</a>","chicago":"Alibakhshi, Amin, and Lars V. Schäfer. “Electron Iso-Density Surfaces Provide a Thermodynamically Consistent Representation of Atomic and Molecular Surfaces.” <i>Nature Communications</i> 15, no. 1 (2024). <a href=\"https://doi.org/10.1038/s41467-024-50408-8\">https://doi.org/10.1038/s41467-024-50408-8</a>.","short":"A. Alibakhshi, L.V. Schäfer, Nature Communications 15 (2024).","bibtex":"@article{Alibakhshi_Schäfer_2024, title={Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces}, volume={15}, DOI={<a href=\"https://doi.org/10.1038/s41467-024-50408-8\">10.1038/s41467-024-50408-8</a>}, number={16086}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Alibakhshi, Amin and Schäfer, Lars V.}, year={2024} }","apa":"Alibakhshi, A., &#38; Schäfer, L. V. (2024). Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces. <i>Nature Communications</i>, <i>15</i>(1), Article 6086. <a href=\"https://doi.org/10.1038/s41467-024-50408-8\">https://doi.org/10.1038/s41467-024-50408-8</a>","mla":"Alibakhshi, Amin, and Lars V. Schäfer. “Electron Iso-Density Surfaces Provide a Thermodynamically Consistent Representation of Atomic and Molecular Surfaces.” <i>Nature Communications</i>, vol. 15, no. 1, 6086, Springer Science and Business Media LLC, 2024, doi:<a href=\"https://doi.org/10.1038/s41467-024-50408-8\">10.1038/s41467-024-50408-8</a>.","ieee":"A. Alibakhshi and L. V. Schäfer, “Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces,” <i>Nature Communications</i>, vol. 15, no. 1, Art. no. 6086, 2024, doi: <a href=\"https://doi.org/10.1038/s41467-024-50408-8\">10.1038/s41467-024-50408-8</a>."},"article_number":"6086","doi":"10.1038/s41467-024-50408-8","publication_status":"published","volume":15,"publication":"Nature Communications","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces","abstract":[{"text":"<jats:title>Abstract</jats:title><jats:p>The surface area of atoms and molecules plays a crucial role in shaping many physiochemical properties of materials. Despite its fundamental importance, precisely defining atomic and molecular surfaces has long been a puzzle. Among the available definitions, a straightforward and elegant approach by Bader describes a molecular surface as an iso-density surface beyond which the electron density drops below a certain cut-off. However, so far neither this theory nor a decisive value for the density cut-off have been amenable to experimental verification due to the limitations of conventional experimental methods. In the present study, we employ a state-of-the-art experimental method based on the recently developed concept of thermodynamically effective (TE) surfaces to tackle this longstanding problem. By studying a set of 104 molecules, a close to perfect agreement between quantum chemical evaluations of iso-density surfaces contoured at a cut-off density of 0.0016 a.u. and experimental results obtained via thermodynamic phase change data is demonstrated, with a mean unsigned percentage deviation of 1.6% and a correlation coefficient of 0.995. Accordingly, we suggest the iso-density surface contoured at an electron density value of 0.0016 a.u. as a representation of the surface of atoms and molecules.</jats:p>","lang":"eng"}],"issue":"1","author":[{"full_name":"Alibakhshi, Amin","last_name":"Alibakhshi","first_name":"Amin"},{"first_name":"Lars V.","full_name":"Schäfer, Lars V.","last_name":"Schäfer"}],"year":"2024","publication_identifier":{"issn":["2041-1723"]},"language":[{"iso":"eng"}],"_id":"56678","type":"journal_article","publisher":"Springer Science and Business Media LLC","date_updated":"2024-10-18T07:00:43Z","user_id":"67287","intvolume":"        15","date_created":"2024-10-18T07:00:00Z","status":"public"}