[{"date_created":"2024-10-18T07:00:54Z","type":"journal_article","publication":"The Journal of Physical Chemistry A","issue":"32","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpca.4c04529","title":"On the Theoretical Quantification of Radii of Atoms in Molecules","year":"2024","publication_identifier":{"issn":["1089-5639","1520-5215"]},"author":[{"last_name":"Alibakhshi","first_name":"Amin","full_name":"Alibakhshi, Amin"},{"last_name":"Schäfer","first_name":"Lars V.","full_name":"Schäfer, Lars V."}],"publication_status":"published","date_updated":"2024-10-18T07:01:06Z","intvolume":"       128","citation":{"short":"A. Alibakhshi, L.V. Schäfer, The Journal of Physical Chemistry A 128 (2024) 6819–6823.","chicago":"Alibakhshi, Amin, and Lars V. Schäfer. “On the Theoretical Quantification of Radii of Atoms in Molecules.” <i>The Journal of Physical Chemistry A</i> 128, no. 32 (2024): 6819–23. <a href=\"https://doi.org/10.1021/acs.jpca.4c04529\">https://doi.org/10.1021/acs.jpca.4c04529</a>.","ieee":"A. Alibakhshi and L. V. Schäfer, “On the Theoretical Quantification of Radii of Atoms in Molecules,” <i>The Journal of Physical Chemistry A</i>, vol. 128, no. 32, pp. 6819–6823, 2024, doi: <a href=\"https://doi.org/10.1021/acs.jpca.4c04529\">10.1021/acs.jpca.4c04529</a>.","apa":"Alibakhshi, A., &#38; Schäfer, L. V. (2024). On the Theoretical Quantification of Radii of Atoms in Molecules. <i>The Journal of Physical Chemistry A</i>, <i>128</i>(32), 6819–6823. <a href=\"https://doi.org/10.1021/acs.jpca.4c04529\">https://doi.org/10.1021/acs.jpca.4c04529</a>","bibtex":"@article{Alibakhshi_Schäfer_2024, title={On the Theoretical Quantification of Radii of Atoms in Molecules}, volume={128}, DOI={<a href=\"https://doi.org/10.1021/acs.jpca.4c04529\">10.1021/acs.jpca.4c04529</a>}, number={32}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Alibakhshi, Amin and Schäfer, Lars V.}, year={2024}, pages={6819–6823} }","ama":"Alibakhshi A, Schäfer LV. On the Theoretical Quantification of Radii of Atoms in Molecules. <i>The Journal of Physical Chemistry A</i>. 2024;128(32):6819-6823. doi:<a href=\"https://doi.org/10.1021/acs.jpca.4c04529\">10.1021/acs.jpca.4c04529</a>","mla":"Alibakhshi, Amin, and Lars V. Schäfer. “On the Theoretical Quantification of Radii of Atoms in Molecules.” <i>The Journal of Physical Chemistry A</i>, vol. 128, no. 32, American Chemical Society (ACS), 2024, pp. 6819–23, doi:<a href=\"https://doi.org/10.1021/acs.jpca.4c04529\">10.1021/acs.jpca.4c04529</a>."},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"page":"6819-6823","_id":"56679","publisher":"American Chemical Society (ACS)","user_id":"67287","volume":128,"status":"public"},{"date_created":"2023-01-26T15:31:50Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"}],"type":"journal_article","keyword":["Physical and Theoretical Chemistry"],"issue":"13","publication":"The Journal of Physical Chemistry A","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpca.1c09179","author":[{"full_name":"Bathe, Thomas","first_name":"Thomas","last_name":"Bathe"},{"full_name":"Dong, Chuan-Ding","last_name":"Dong","first_name":"Chuan-Ding","id":"67188"},{"id":"27271","full_name":"Schumacher, Stefan","first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher"}],"publication_identifier":{"issn":["1089-5639","1520-5215"]},"year":"2022","title":"Microscopic Study of Molecular Double Doping","intvolume":"       126","date_updated":"2023-04-20T15:21:26Z","publication_status":"published","citation":{"bibtex":"@article{Bathe_Dong_Schumacher_2022, title={Microscopic Study of Molecular Double Doping}, volume={126}, DOI={<a href=\"https://doi.org/10.1021/acs.jpca.1c09179\">10.1021/acs.jpca.1c09179</a>}, number={13}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Bathe, Thomas and Dong, Chuan-Ding and Schumacher, Stefan}, year={2022}, pages={2075–2081} }","ama":"Bathe T, Dong C-D, Schumacher S. Microscopic Study of Molecular Double Doping. <i>The Journal of Physical Chemistry A</i>. 2022;126(13):2075-2081. doi:<a href=\"https://doi.org/10.1021/acs.jpca.1c09179\">10.1021/acs.jpca.1c09179</a>","mla":"Bathe, Thomas, et al. “Microscopic Study of Molecular Double Doping.” <i>The Journal of Physical Chemistry A</i>, vol. 126, no. 13, American Chemical Society (ACS), 2022, pp. 2075–81, doi:<a href=\"https://doi.org/10.1021/acs.jpca.1c09179\">10.1021/acs.jpca.1c09179</a>.","chicago":"Bathe, Thomas, Chuan-Ding Dong, and Stefan Schumacher. “Microscopic Study of Molecular Double Doping.” <i>The Journal of Physical Chemistry A</i> 126, no. 13 (2022): 2075–81. <a href=\"https://doi.org/10.1021/acs.jpca.1c09179\">https://doi.org/10.1021/acs.jpca.1c09179</a>.","short":"T. Bathe, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry A 126 (2022) 2075–2081.","ieee":"T. Bathe, C.-D. Dong, and S. Schumacher, “Microscopic Study of Molecular Double Doping,” <i>The Journal of Physical Chemistry A</i>, vol. 126, no. 13, pp. 2075–2081, 2022, doi: <a href=\"https://doi.org/10.1021/acs.jpca.1c09179\">10.1021/acs.jpca.1c09179</a>.","apa":"Bathe, T., Dong, C.-D., &#38; Schumacher, S. (2022). Microscopic Study of Molecular Double Doping. <i>The Journal of Physical Chemistry A</i>, <i>126</i>(13), 2075–2081. <a href=\"https://doi.org/10.1021/acs.jpca.1c09179\">https://doi.org/10.1021/acs.jpca.1c09179</a>"},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publisher":"American Chemical Society (ACS)","_id":"40425","page":"2075-2081","volume":126,"user_id":"16199","status":"public"},{"publication_identifier":{"issn":["1089-5639","1520-5215"]},"author":[{"id":"78888","full_name":"Pylaeva, Svetlana","last_name":"Pylaeva","first_name":"Svetlana"},{"first_name":"Patrick","last_name":"Marx","full_name":"Marx, Patrick"},{"full_name":"Singh, Gurjot","first_name":"Gurjot","last_name":"Singh"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"full_name":"Roemelt, Michael","last_name":"Roemelt","first_name":"Michael"},{"full_name":"Elgabarty, Hossam","first_name":"Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","id":"60250"}],"year":"2021","title":"Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids","intvolume":"       125","date_updated":"2022-10-10T08:11:18Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpca.0c11296","issue":"3","publication":"The Journal of Physical Chemistry A","date_created":"2022-10-10T08:10:52Z","department":[{"_id":"613"}],"type":"journal_article","keyword":["Physical and Theoretical Chemistry"],"status":"public","publisher":"American Chemical Society (ACS)","_id":"33644","page":"867-874","volume":125,"user_id":"71051","citation":{"ieee":"S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” <i>The Journal of Physical Chemistry A</i>, vol. 125, no. 3, pp. 867–874, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">10.1021/acs.jpca.0c11296</a>.","apa":"Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., &#38; Elgabarty, H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. <i>The Journal of Physical Chemistry A</i>, <i>125</i>(3), 867–874. <a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">https://doi.org/10.1021/acs.jpca.0c11296</a>","chicago":"Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt, and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” <i>The Journal of Physical Chemistry A</i> 125, no. 3 (2021): 867–74. <a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">https://doi.org/10.1021/acs.jpca.0c11296</a>.","short":"S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.","mla":"Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” <i>The Journal of Physical Chemistry A</i>, vol. 125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:<a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">10.1021/acs.jpca.0c11296</a>.","bibtex":"@article{Pylaeva_Marx_Singh_Kühne_Roemelt_Elgabarty_2021, title={Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">10.1021/acs.jpca.0c11296</a>}, number={3}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Pylaeva, Svetlana and Marx, Patrick and Singh, Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam}, year={2021}, pages={867–874} }","ama":"Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. <i>The Journal of Physical Chemistry A</i>. 2021;125(3):867-874. doi:<a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">10.1021/acs.jpca.0c11296</a>"}},{"type":"journal_article","keyword":["Physical and Theoretical Chemistry"],"date_created":"2023-01-31T22:51:45Z","issue":"1","publication":"The Journal of Physical Chemistry A","doi":"10.1021/acs.jpca.0c07955","language":[{"iso":"eng"}],"intvolume":"       125","date_updated":"2023-02-01T08:50:50Z","publication_status":"published","publication_identifier":{"issn":["1089-5639","1520-5215"]},"author":[{"full_name":"Wojtaszek, Klaudia","first_name":"Klaudia","last_name":"Wojtaszek"},{"first_name":"Wojciech","last_name":"Błachucki","full_name":"Błachucki, Wojciech"},{"first_name":"Krzysztof","last_name":"Tyrała","full_name":"Tyrała, Krzysztof"},{"last_name":"Nowakowski","first_name":"Michał","full_name":"Nowakowski, Michał"},{"full_name":"Zaja̧c, Marcin","last_name":"Zaja̧c","first_name":"Marcin"},{"first_name":"Joanna","last_name":"Stȩpień","full_name":"Stȩpień, Joanna"},{"full_name":"Jagodziński, Paweł","last_name":"Jagodziński","first_name":"Paweł"},{"last_name":"Banaś","first_name":"Dariusz","full_name":"Banaś, Dariusz"},{"full_name":"Stańczyk, Wiktoria","first_name":"Wiktoria","last_name":"Stańczyk"},{"full_name":"Czapla-Masztafiak, Joanna","first_name":"Joanna","last_name":"Czapla-Masztafiak"},{"full_name":"Kwiatek, Wojciech M.","first_name":"Wojciech M.","last_name":"Kwiatek"},{"full_name":"Szlachetko, Jakub","last_name":"Szlachetko","first_name":"Jakub"},{"full_name":"Wach, Anna","last_name":"Wach","first_name":"Anna"}],"year":"2021","title":"Determination of Crystal-Field Splitting Induced by Thermal Oxidation of Titanium","citation":{"chicago":"Wojtaszek, Klaudia, Wojciech Błachucki, Krzysztof Tyrała, Michał Nowakowski, Marcin Zaja̧c, Joanna Stȩpień, Paweł Jagodziński, et al. “Determination of Crystal-Field Splitting Induced by Thermal Oxidation of Titanium.” <i>The Journal of Physical Chemistry A</i> 125, no. 1 (2021): 50–56. <a href=\"https://doi.org/10.1021/acs.jpca.0c07955\">https://doi.org/10.1021/acs.jpca.0c07955</a>.","short":"K. Wojtaszek, W. Błachucki, K. Tyrała, M. Nowakowski, M. Zaja̧c, J. Stȩpień, P. Jagodziński, D. Banaś, W. Stańczyk, J. Czapla-Masztafiak, W.M. Kwiatek, J. Szlachetko, A. Wach, The Journal of Physical Chemistry A 125 (2021) 50–56.","apa":"Wojtaszek, K., Błachucki, W., Tyrała, K., Nowakowski, M., Zaja̧c, M., Stȩpień, J., Jagodziński, P., Banaś, D., Stańczyk, W., Czapla-Masztafiak, J., Kwiatek, W. M., Szlachetko, J., &#38; Wach, A. (2021). Determination of Crystal-Field Splitting Induced by Thermal Oxidation of Titanium. <i>The Journal of Physical Chemistry A</i>, <i>125</i>(1), 50–56. <a href=\"https://doi.org/10.1021/acs.jpca.0c07955\">https://doi.org/10.1021/acs.jpca.0c07955</a>","ieee":"K. Wojtaszek <i>et al.</i>, “Determination of Crystal-Field Splitting Induced by Thermal Oxidation of Titanium,” <i>The Journal of Physical Chemistry A</i>, vol. 125, no. 1, pp. 50–56, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpca.0c07955\">10.1021/acs.jpca.0c07955</a>.","ama":"Wojtaszek K, Błachucki W, Tyrała K, et al. Determination of Crystal-Field Splitting Induced by Thermal Oxidation of Titanium. <i>The Journal of Physical Chemistry A</i>. 2021;125(1):50-56. doi:<a href=\"https://doi.org/10.1021/acs.jpca.0c07955\">10.1021/acs.jpca.0c07955</a>","bibtex":"@article{Wojtaszek_Błachucki_Tyrała_Nowakowski_Zaja̧c_Stȩpień_Jagodziński_Banaś_Stańczyk_Czapla-Masztafiak_et al._2021, title={Determination of Crystal-Field Splitting Induced by Thermal Oxidation of Titanium}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpca.0c07955\">10.1021/acs.jpca.0c07955</a>}, number={1}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Wojtaszek, Klaudia and Błachucki, Wojciech and Tyrała, Krzysztof and Nowakowski, Michał and Zaja̧c, Marcin and Stȩpień, Joanna and Jagodziński, Paweł and Banaś, Dariusz and Stańczyk, Wiktoria and Czapla-Masztafiak, Joanna and et al.}, year={2021}, pages={50–56} }","mla":"Wojtaszek, Klaudia, et al. “Determination of Crystal-Field Splitting Induced by Thermal Oxidation of Titanium.” <i>The Journal of Physical Chemistry A</i>, vol. 125, no. 1, American Chemical Society (ACS), 2021, pp. 50–56, doi:<a href=\"https://doi.org/10.1021/acs.jpca.0c07955\">10.1021/acs.jpca.0c07955</a>."},"volume":125,"user_id":"78878","_id":"41326","publisher":"American Chemical Society (ACS)","page":"50-56","status":"public"},{"doi":"10.1021/acs.jpca.9b00463","user_id":"54038","page":"3575-3581","language":[{"iso":"eng"}],"_id":"16320","date_updated":"2022-01-06T06:52:48Z","publication_status":"published","status":"public","title":"Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes","year":"2019","publication_identifier":{"issn":["1089-5639","1520-5215"]},"author":[{"full_name":"Müller, Patrick","last_name":"Müller","first_name":"Patrick","orcid":"0000-0003-1103-4073","id":"54037"},{"last_name":"Neuba","first_name":"Adam","full_name":"Neuba, Adam"},{"first_name":"Ulrich","last_name":"Flörke","full_name":"Flörke, Ulrich"},{"last_name":"Henkel","first_name":"Gerald","full_name":"Henkel, Gerald"},{"full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne"},{"id":"47241","full_name":"Bauer, Matthias","last_name":"Bauer","first_name":"Matthias"}],"type":"journal_article","department":[{"_id":"35"},{"_id":"306"},{"_id":"304"}],"date_created":"2020-03-23T10:58:15Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"The Journal of Physical Chemistry A","citation":{"apa":"Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., &#38; Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. <i>The Journal of Physical Chemistry A</i>, 3575–3581. <a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">https://doi.org/10.1021/acs.jpca.9b00463</a>","ieee":"P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes,” <i>The Journal of Physical Chemistry A</i>, pp. 3575–3581, 2019.","short":"P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A (2019) 3575–3581.","chicago":"Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne, and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” <i>The Journal of Physical Chemistry A</i>, 2019, 3575–81. <a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">https://doi.org/10.1021/acs.jpca.9b00463</a>.","mla":"Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” <i>The Journal of Physical Chemistry A</i>, 2019, pp. 3575–81, doi:<a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">10.1021/acs.jpca.9b00463</a>.","ama":"Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. <i>The Journal of Physical Chemistry A</i>. 2019:3575-3581. doi:<a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">10.1021/acs.jpca.9b00463</a>","bibtex":"@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes}, DOI={<a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">10.1021/acs.jpca.9b00463</a>}, journal={The Journal of Physical Chemistry A}, author={Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias}, year={2019}, pages={3575–3581} }"}},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"The Journal of Physical Chemistry A","citation":{"ama":"Riesen H, Wiebeler C, Schumacher S. Optical Spectroscopy of Graphene Quantum Dots: The Case of C132. <i>The Journal of Physical Chemistry A</i>. Published online 2014:5189-5195. doi:<a href=\"https://doi.org/10.1021/jp502753a\">10.1021/jp502753a</a>","bibtex":"@article{Riesen_Wiebeler_Schumacher_2014, title={Optical Spectroscopy of Graphene Quantum Dots: The Case of C132}, DOI={<a href=\"https://doi.org/10.1021/jp502753a\">10.1021/jp502753a</a>}, journal={The Journal of Physical Chemistry A}, author={Riesen, Hans and Wiebeler, Christian and Schumacher, Stefan}, year={2014}, pages={5189–5195} }","mla":"Riesen, Hans, et al. “Optical Spectroscopy of Graphene Quantum Dots: The Case of C132.” <i>The Journal of Physical Chemistry A</i>, 2014, pp. 5189–95, doi:<a href=\"https://doi.org/10.1021/jp502753a\">10.1021/jp502753a</a>.","chicago":"Riesen, Hans, Christian Wiebeler, and Stefan Schumacher. “Optical Spectroscopy of Graphene Quantum Dots: The Case of C132.” <i>The Journal of Physical Chemistry A</i>, 2014, 5189–95. <a href=\"https://doi.org/10.1021/jp502753a\">https://doi.org/10.1021/jp502753a</a>.","short":"H. Riesen, C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 5189–5195.","apa":"Riesen, H., Wiebeler, C., &#38; Schumacher, S. (2014). Optical Spectroscopy of Graphene Quantum Dots: The Case of C132. <i>The Journal of Physical Chemistry A</i>, 5189–5195. <a href=\"https://doi.org/10.1021/jp502753a\">https://doi.org/10.1021/jp502753a</a>","ieee":"H. Riesen, C. Wiebeler, and S. Schumacher, “Optical Spectroscopy of Graphene Quantum Dots: The Case of C132,” <i>The Journal of Physical Chemistry A</i>, pp. 5189–5195, 2014, doi: <a href=\"https://doi.org/10.1021/jp502753a\">10.1021/jp502753a</a>."},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"27"},{"_id":"230"}],"date_created":"2020-02-10T11:53:23Z","date_updated":"2025-12-05T14:50:18Z","publication_status":"published","title":"Optical Spectroscopy of Graphene Quantum Dots: The Case of C132","year":"2014","status":"public","author":[{"first_name":"Hans","last_name":"Riesen","full_name":"Riesen, Hans"},{"last_name":"Wiebeler","first_name":"Christian","full_name":"Wiebeler, Christian"},{"first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","full_name":"Schumacher, Stefan","id":"27271"}],"publication_identifier":{"issn":["1089-5639","1520-5215"]},"doi":"10.1021/jp502753a","user_id":"16199","page":"5189-5195","language":[{"iso":"eng"}],"_id":"15861"},{"date_created":"2020-02-10T11:54:03Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"The Journal of Physical Chemistry A","citation":{"chicago":"Wiebeler, Christian, and Stefan Schumacher. “Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type.” <i>The Journal of Physical Chemistry A</i>, 2014, 7816–23. <a href=\"https://doi.org/10.1021/jp506316w\">https://doi.org/10.1021/jp506316w</a>.","short":"C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 7816–7823.","ieee":"C. Wiebeler and S. Schumacher, “Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type,” <i>The Journal of Physical Chemistry A</i>, pp. 7816–7823, 2014, doi: <a href=\"https://doi.org/10.1021/jp506316w\">10.1021/jp506316w</a>.","apa":"Wiebeler, C., &#38; Schumacher, S. (2014). Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type. <i>The Journal of Physical Chemistry A</i>, 7816–7823. <a href=\"https://doi.org/10.1021/jp506316w\">https://doi.org/10.1021/jp506316w</a>","bibtex":"@article{Wiebeler_Schumacher_2014, title={Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type}, DOI={<a href=\"https://doi.org/10.1021/jp506316w\">10.1021/jp506316w</a>}, journal={The Journal of Physical Chemistry A}, author={Wiebeler, Christian and Schumacher, Stefan}, year={2014}, pages={7816–7823} }","ama":"Wiebeler C, Schumacher S. Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type. <i>The Journal of Physical Chemistry A</i>. Published online 2014:7816-7823. doi:<a href=\"https://doi.org/10.1021/jp506316w\">10.1021/jp506316w</a>","mla":"Wiebeler, Christian, and Stefan Schumacher. “Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type.” <i>The Journal of Physical Chemistry A</i>, 2014, pp. 7816–23, doi:<a href=\"https://doi.org/10.1021/jp506316w\">10.1021/jp506316w</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":"7816-7823","language":[{"iso":"eng"}],"_id":"15862","user_id":"16199","doi":"10.1021/jp506316w","year":"2014","status":"public","title":"Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type","author":[{"last_name":"Wiebeler","first_name":"Christian","full_name":"Wiebeler, Christian"},{"id":"27271","full_name":"Schumacher, Stefan","first_name":"Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951"}],"publication_identifier":{"issn":["1089-5639","1520-5215"]},"publication_status":"published","date_updated":"2025-12-16T08:03:40Z"},{"issue":"14","publication":"The Journal of Physical Chemistry A","date_created":"2025-12-05T15:06:48Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"}],"title":"Optical Excitations in Star-Shaped Fluorene Molecules","year":"2011","publication_identifier":{"issn":["1089-5639","1520-5215"]},"author":[{"full_name":"Montgomery, Neil A.","last_name":"Montgomery","first_name":"Neil A."},{"full_name":"Denis, Jean-Christophe","first_name":"Jean-Christophe","last_name":"Denis"},{"full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan","id":"27271"},{"full_name":"Ruseckas, Arvydas","last_name":"Ruseckas","first_name":"Arvydas"},{"full_name":"Skabara, Peter J.","first_name":"Peter J.","last_name":"Skabara"},{"first_name":"Alexander","last_name":"Kanibolotsky","full_name":"Kanibolotsky, Alexander"},{"full_name":"Paterson, Martin J.","first_name":"Martin J.","last_name":"Paterson"},{"full_name":"Galbraith, Ian","last_name":"Galbraith","first_name":"Ian"},{"first_name":"Graham A.","last_name":"Turnbull","full_name":"Turnbull, Graham A."},{"last_name":"Samuel","first_name":"Ifor D. W.","full_name":"Samuel, Ifor D. W."}],"publication_status":"published","date_updated":"2025-12-05T15:07:33Z","intvolume":"       115","language":[{"iso":"eng"}],"doi":"10.1021/jp1109042","citation":{"ieee":"N. A. Montgomery <i>et al.</i>, “Optical Excitations in Star-Shaped Fluorene Molecules,” <i>The Journal of Physical Chemistry A</i>, vol. 115, no. 14, pp. 2913–2919, 2011, doi: <a href=\"https://doi.org/10.1021/jp1109042\">10.1021/jp1109042</a>.","apa":"Montgomery, N. A., Denis, J.-C., Schumacher, S., Ruseckas, A., Skabara, P. J., Kanibolotsky, A., Paterson, M. J., Galbraith, I., Turnbull, G. A., &#38; Samuel, I. D. W. (2011). Optical Excitations in Star-Shaped Fluorene Molecules. <i>The Journal of Physical Chemistry A</i>, <i>115</i>(14), 2913–2919. <a href=\"https://doi.org/10.1021/jp1109042\">https://doi.org/10.1021/jp1109042</a>","short":"N.A. Montgomery, J.-C. Denis, S. Schumacher, A. Ruseckas, P.J. Skabara, A. Kanibolotsky, M.J. Paterson, I. Galbraith, G.A. Turnbull, I.D.W. Samuel, The Journal of Physical Chemistry A 115 (2011) 2913–2919.","chicago":"Montgomery, Neil A., Jean-Christophe Denis, Stefan Schumacher, Arvydas Ruseckas, Peter J. Skabara, Alexander Kanibolotsky, Martin J. Paterson, Ian Galbraith, Graham A. Turnbull, and Ifor D. W. Samuel. “Optical Excitations in Star-Shaped Fluorene Molecules.” <i>The Journal of Physical Chemistry A</i> 115, no. 14 (2011): 2913–19. <a href=\"https://doi.org/10.1021/jp1109042\">https://doi.org/10.1021/jp1109042</a>.","mla":"Montgomery, Neil A., et al. “Optical Excitations in Star-Shaped Fluorene Molecules.” <i>The Journal of Physical Chemistry A</i>, vol. 115, no. 14, American Chemical Society (ACS), 2011, pp. 2913–19, doi:<a href=\"https://doi.org/10.1021/jp1109042\">10.1021/jp1109042</a>.","bibtex":"@article{Montgomery_Denis_Schumacher_Ruseckas_Skabara_Kanibolotsky_Paterson_Galbraith_Turnbull_Samuel_2011, title={Optical Excitations in Star-Shaped Fluorene Molecules}, volume={115}, DOI={<a href=\"https://doi.org/10.1021/jp1109042\">10.1021/jp1109042</a>}, number={14}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Montgomery, Neil A. and Denis, Jean-Christophe and Schumacher, Stefan and Ruseckas, Arvydas and Skabara, Peter J. and Kanibolotsky, Alexander and Paterson, Martin J. and Galbraith, Ian and Turnbull, Graham A. and Samuel, Ifor D. W.}, year={2011}, pages={2913–2919} }","ama":"Montgomery NA, Denis J-C, Schumacher S, et al. Optical Excitations in Star-Shaped Fluorene Molecules. <i>The Journal of Physical Chemistry A</i>. 2011;115(14):2913-2919. doi:<a href=\"https://doi.org/10.1021/jp1109042\">10.1021/jp1109042</a>"},"status":"public","page":"2913-2919","publisher":"American Chemical Society (ACS)","_id":"62928","user_id":"16199","volume":115},{"_id":"41262","publisher":"American Chemical Society (ACS)","page":"12870-12874","volume":114,"user_id":"48467","status":"public","citation":{"short":"M. Bauer, The Journal of Physical Chemistry A 114 (2010) 12870–12874.","chicago":"Bauer, Matthias. “The Chemical Information Contained in the EXAFS Debye−Waller Factor: Covalency in Iron(III) Bis-Diketonato Complexes.” <i>The Journal of Physical Chemistry A</i> 114, no. 49 (2010): 12870–74. <a href=\"https://doi.org/10.1021/jp1079718\">https://doi.org/10.1021/jp1079718</a>.","apa":"Bauer, M. (2010). The Chemical Information Contained in the EXAFS Debye−Waller Factor: Covalency in Iron(III) Bis-diketonato Complexes. <i>The Journal of Physical Chemistry A</i>, <i>114</i>(49), 12870–12874. <a href=\"https://doi.org/10.1021/jp1079718\">https://doi.org/10.1021/jp1079718</a>","ieee":"M. Bauer, “The Chemical Information Contained in the EXAFS Debye−Waller Factor: Covalency in Iron(III) Bis-diketonato Complexes,” <i>The Journal of Physical Chemistry A</i>, vol. 114, no. 49, pp. 12870–12874, 2010, doi: <a href=\"https://doi.org/10.1021/jp1079718\">10.1021/jp1079718</a>.","ama":"Bauer M. The Chemical Information Contained in the EXAFS Debye−Waller Factor: Covalency in Iron(III) Bis-diketonato Complexes. <i>The Journal of Physical Chemistry A</i>. 2010;114(49):12870-12874. doi:<a href=\"https://doi.org/10.1021/jp1079718\">10.1021/jp1079718</a>","bibtex":"@article{Bauer_2010, title={The Chemical Information Contained in the EXAFS Debye−Waller Factor: Covalency in Iron(III) Bis-diketonato Complexes}, volume={114}, DOI={<a href=\"https://doi.org/10.1021/jp1079718\">10.1021/jp1079718</a>}, number={49}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Bauer, Matthias}, year={2010}, pages={12870–12874} }","mla":"Bauer, Matthias. “The Chemical Information Contained in the EXAFS Debye−Waller Factor: Covalency in Iron(III) Bis-Diketonato Complexes.” <i>The Journal of Physical Chemistry A</i>, vol. 114, no. 49, American Chemical Society (ACS), 2010, pp. 12870–74, doi:<a href=\"https://doi.org/10.1021/jp1079718\">10.1021/jp1079718</a>."},"language":[{"iso":"eng"}],"doi":"10.1021/jp1079718","publication_identifier":{"issn":["1089-5639","1520-5215"]},"author":[{"id":"47241","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias","last_name":"Bauer"}],"year":"2010","title":"The Chemical Information Contained in the EXAFS Debye−Waller Factor: Covalency in Iron(III) Bis-diketonato Complexes","intvolume":"       114","publication_status":"published","date_updated":"2023-01-31T15:02:48Z","date_created":"2023-01-31T15:02:36Z","department":[{"_id":"306"}],"keyword":["Physical and Theoretical Chemistry"],"type":"journal_article","issue":"49","publication":"The Journal of Physical Chemistry A"},{"year":"2002","status":"public","title":"Fast Processes in a N2O-Modulated Hollow Cathode Discharge:  Excitation and Diffusion","author":[{"full_name":"de los Arcos de Pedro, Maria Teresa","last_name":"de los Arcos de Pedro","first_name":"Maria Teresa","id":"54556"},{"first_name":"M.","last_name":"Castillo","full_name":"Castillo, M."},{"last_name":"Domingo","first_name":"C.","full_name":"Domingo, C."},{"full_name":"Herrero, V. J.","first_name":"V. J.","last_name":"Herrero"},{"full_name":"Sanz, M. M.","first_name":"M. M.","last_name":"Sanz"},{"full_name":"Tanarro, I.","first_name":"I.","last_name":"Tanarro"}],"publication_identifier":{"issn":["1089-5639","1520-5215"]},"publication_status":"published","date_updated":"2023-01-24T08:31:37Z","page":"8183-8193","language":[{"iso":"eng"}],"_id":"22623","user_id":"54556","doi":"10.1021/jp0010177","publication":"The Journal of Physical Chemistry A","citation":{"mla":"de los Arcos de Pedro, Maria Teresa, et al. “Fast Processes in a N2O-Modulated Hollow Cathode Discharge:  Excitation and Diffusion.” <i>The Journal of Physical Chemistry A</i>, 2002, pp. 8183–93, doi:<a href=\"https://doi.org/10.1021/jp0010177\">10.1021/jp0010177</a>.","ama":"de los Arcos de Pedro MT, Castillo M, Domingo C, Herrero VJ, Sanz MM, Tanarro I. Fast Processes in a N2O-Modulated Hollow Cathode Discharge:  Excitation and Diffusion. <i>The Journal of Physical Chemistry A</i>. Published online 2002:8183-8193. doi:<a href=\"https://doi.org/10.1021/jp0010177\">10.1021/jp0010177</a>","bibtex":"@article{de los Arcos de Pedro_Castillo_Domingo_Herrero_Sanz_Tanarro_2002, title={Fast Processes in a N2O-Modulated Hollow Cathode Discharge:  Excitation and Diffusion}, DOI={<a href=\"https://doi.org/10.1021/jp0010177\">10.1021/jp0010177</a>}, journal={The Journal of Physical Chemistry A}, author={de los Arcos de Pedro, Maria Teresa and Castillo, M. and Domingo, C. and Herrero, V. J. and Sanz, M. M. and Tanarro, I.}, year={2002}, pages={8183–8193} }","apa":"de los Arcos de Pedro, M. T., Castillo, M., Domingo, C., Herrero, V. J., Sanz, M. M., &#38; Tanarro, I. (2002). Fast Processes in a N2O-Modulated Hollow Cathode Discharge:  Excitation and Diffusion. <i>The Journal of Physical Chemistry A</i>, 8183–8193. <a href=\"https://doi.org/10.1021/jp0010177\">https://doi.org/10.1021/jp0010177</a>","ieee":"M. T. de los Arcos de Pedro, M. Castillo, C. Domingo, V. J. Herrero, M. M. Sanz, and I. Tanarro, “Fast Processes in a N2O-Modulated Hollow Cathode Discharge:  Excitation and Diffusion,” <i>The Journal of Physical Chemistry A</i>, pp. 8183–8193, 2002, doi: <a href=\"https://doi.org/10.1021/jp0010177\">10.1021/jp0010177</a>.","short":"M.T. de los Arcos de Pedro, M. Castillo, C. Domingo, V.J. Herrero, M.M. Sanz, I. Tanarro, The Journal of Physical Chemistry A (2002) 8183–8193.","chicago":"Arcos de Pedro, Maria Teresa de los, M. Castillo, C. Domingo, V. J. Herrero, M. M. Sanz, and I. Tanarro. “Fast Processes in a N2O-Modulated Hollow Cathode Discharge:  Excitation and Diffusion.” <i>The Journal of Physical Chemistry A</i>, 2002, 8183–93. <a href=\"https://doi.org/10.1021/jp0010177\">https://doi.org/10.1021/jp0010177</a>."},"extern":"1","date_created":"2021-07-07T11:49:32Z","type":"journal_article","department":[{"_id":"302"}]},{"date_created":"2021-07-07T11:49:44Z","type":"journal_article","department":[{"_id":"302"}],"publication":"The Journal of Physical Chemistry A","citation":{"ama":"de los Arcos de Pedro MT, Domingo C, Herrero VJ, Sanz MM, Tanarro I. Diagnostics and Kinetic Modeling of the Ignition and the Extinction Transients of a Hollow Cathode N2O Discharge. <i>The Journal of Physical Chemistry A</i>. Published online 2002:3974-3983. doi:<a href=\"https://doi.org/10.1021/jp993958t\">10.1021/jp993958t</a>","bibtex":"@article{de los Arcos de Pedro_Domingo_Herrero_Sanz_Tanarro_2002, title={Diagnostics and Kinetic Modeling of the Ignition and the Extinction Transients of a Hollow Cathode N2O Discharge}, DOI={<a href=\"https://doi.org/10.1021/jp993958t\">10.1021/jp993958t</a>}, journal={The Journal of Physical Chemistry A}, author={de los Arcos de Pedro, Maria Teresa and Domingo, C. and Herrero, V. J. and Sanz, M. M. and Tanarro, I.}, year={2002}, pages={3974–3983} }","mla":"de los Arcos de Pedro, Maria Teresa, et al. “Diagnostics and Kinetic Modeling of the Ignition and the Extinction Transients of a Hollow Cathode N2O Discharge.” <i>The Journal of Physical Chemistry A</i>, 2002, pp. 3974–83, doi:<a href=\"https://doi.org/10.1021/jp993958t\">10.1021/jp993958t</a>.","short":"M.T. de los Arcos de Pedro, C. Domingo, V.J. Herrero, M.M. Sanz, I. Tanarro, The Journal of Physical Chemistry A (2002) 3974–3983.","chicago":"Arcos de Pedro, Maria Teresa de los, C. Domingo, V. J. Herrero, M. M. Sanz, and I. Tanarro. “Diagnostics and Kinetic Modeling of the Ignition and the Extinction Transients of a Hollow Cathode N2O Discharge.” <i>The Journal of Physical Chemistry A</i>, 2002, 3974–83. <a href=\"https://doi.org/10.1021/jp993958t\">https://doi.org/10.1021/jp993958t</a>.","apa":"de los Arcos de Pedro, M. T., Domingo, C., Herrero, V. J., Sanz, M. M., &#38; Tanarro, I. (2002). Diagnostics and Kinetic Modeling of the Ignition and the Extinction Transients of a Hollow Cathode N2O Discharge. <i>The Journal of Physical Chemistry A</i>, 3974–3983. <a href=\"https://doi.org/10.1021/jp993958t\">https://doi.org/10.1021/jp993958t</a>","ieee":"M. T. de los Arcos de Pedro, C. Domingo, V. J. Herrero, M. M. Sanz, and I. Tanarro, “Diagnostics and Kinetic Modeling of the Ignition and the Extinction Transients of a Hollow Cathode N2O Discharge,” <i>The Journal of Physical Chemistry A</i>, pp. 3974–3983, 2002, doi: <a href=\"https://doi.org/10.1021/jp993958t\">10.1021/jp993958t</a>."},"extern":"1","page":"3974-3983","_id":"22624","language":[{"iso":"eng"}],"user_id":"54556","doi":"10.1021/jp993958t","status":"public","year":"2002","title":"Diagnostics and Kinetic Modeling of the Ignition and the Extinction Transients of a Hollow Cathode N2O Discharge","publication_identifier":{"issn":["1089-5639","1520-5215"]},"author":[{"first_name":"Maria Teresa","last_name":"de los Arcos de Pedro","full_name":"de los Arcos de Pedro, Maria Teresa","id":"54556"},{"first_name":"C.","last_name":"Domingo","full_name":"Domingo, C."},{"full_name":"Herrero, V. J.","first_name":"V. J.","last_name":"Herrero"},{"full_name":"Sanz, M. M.","first_name":"M. M.","last_name":"Sanz"},{"full_name":"Tanarro, I.","last_name":"Tanarro","first_name":"I."}],"publication_status":"published","date_updated":"2023-01-24T08:31:51Z"},{"author":[{"id":"54556","first_name":"Maria Teresa","last_name":"de los Arcos de Pedro","full_name":"de los Arcos de Pedro, Maria Teresa"},{"full_name":"Domingo, C.","first_name":"C.","last_name":"Domingo"},{"full_name":"Herrero, V. J.","first_name":"V. J.","last_name":"Herrero"},{"first_name":"M. M.","last_name":"Sanz","full_name":"Sanz, M. M."},{"first_name":"A.","last_name":"Schulz","full_name":"Schulz, A."},{"full_name":"Tanarro, I.","last_name":"Tanarro","first_name":"I."}],"publication_identifier":{"issn":["1089-5639","1520-5215"]},"year":"2002","status":"public","title":"Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge","publication_status":"published","date_updated":"2023-01-24T08:32:04Z","language":[{"iso":"eng"}],"_id":"22626","page":"6282-6291","user_id":"54556","doi":"10.1021/jp981749n","citation":{"mla":"de los Arcos de Pedro, Maria Teresa, et al. “Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge.” <i>The Journal of Physical Chemistry A</i>, 2002, pp. 6282–91, doi:<a href=\"https://doi.org/10.1021/jp981749n\">10.1021/jp981749n</a>.","ama":"de los Arcos de Pedro MT, Domingo C, Herrero VJ, Sanz MM, Schulz A, Tanarro I. Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge. <i>The Journal of Physical Chemistry A</i>. Published online 2002:6282-6291. doi:<a href=\"https://doi.org/10.1021/jp981749n\">10.1021/jp981749n</a>","bibtex":"@article{de los Arcos de Pedro_Domingo_Herrero_Sanz_Schulz_Tanarro_2002, title={Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge}, DOI={<a href=\"https://doi.org/10.1021/jp981749n\">10.1021/jp981749n</a>}, journal={The Journal of Physical Chemistry A}, author={de los Arcos de Pedro, Maria Teresa and Domingo, C. and Herrero, V. J. and Sanz, M. M. and Schulz, A. and Tanarro, I.}, year={2002}, pages={6282–6291} }","apa":"de los Arcos de Pedro, M. T., Domingo, C., Herrero, V. J., Sanz, M. M., Schulz, A., &#38; Tanarro, I. (2002). Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge. <i>The Journal of Physical Chemistry A</i>, 6282–6291. <a href=\"https://doi.org/10.1021/jp981749n\">https://doi.org/10.1021/jp981749n</a>","ieee":"M. T. de los Arcos de Pedro, C. Domingo, V. J. Herrero, M. M. Sanz, A. Schulz, and I. Tanarro, “Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge,” <i>The Journal of Physical Chemistry A</i>, pp. 6282–6291, 2002, doi: <a href=\"https://doi.org/10.1021/jp981749n\">10.1021/jp981749n</a>.","short":"M.T. de los Arcos de Pedro, C. Domingo, V.J. Herrero, M.M. Sanz, A. Schulz, I. Tanarro, The Journal of Physical Chemistry A (2002) 6282–6291.","chicago":"Arcos de Pedro, Maria Teresa de los, C. Domingo, V. J. Herrero, M. M. Sanz, A. Schulz, and I. Tanarro. “Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge.” <i>The Journal of Physical Chemistry A</i>, 2002, 6282–91. <a href=\"https://doi.org/10.1021/jp981749n\">https://doi.org/10.1021/jp981749n</a>."},"publication":"The Journal of Physical Chemistry A","extern":"1","date_created":"2021-07-07T11:50:14Z","department":[{"_id":"302"}],"type":"journal_article"}]