[{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"bibtex":"@article{Wu_Elgabarty_Alizadeh_Henao_Zysk_Plessl_Ehlert_Hutter_Kühne_2026, title={Benchmarking semiempirical quantum chemical methods on liquid water}, volume={165}, DOI={<a href=\"https://doi.org/10.1063/5.0343753\">10.1063/5.0343753</a>}, number={3034124}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Wu, Xin and Elgabarty, Hossam and Alizadeh, Vahideh and Henao, Andrés and Zysk, Frederik and Plessl, Christian and Ehlert, Sebastian and Hutter, Jürg and Kühne, Thomas D.}, year={2026} }","ama":"Wu X, Elgabarty H, Alizadeh V, et al. Benchmarking semiempirical quantum chemical methods on liquid water. <i>The Journal of Chemical Physics</i>. 2026;165(3). doi:<a href=\"https://doi.org/10.1063/5.0343753\">10.1063/5.0343753</a>","mla":"Wu, Xin, et al. “Benchmarking Semiempirical Quantum Chemical Methods on Liquid Water.” <i>The Journal of Chemical Physics</i>, vol. 165, no. 3, 034124, AIP Publishing, 2026, doi:<a href=\"https://doi.org/10.1063/5.0343753\">10.1063/5.0343753</a>.","chicago":"Wu, Xin, Hossam Elgabarty, Vahideh Alizadeh, Andrés Henao, Frederik Zysk, Christian Plessl, Sebastian Ehlert, Jürg Hutter, and Thomas D. Kühne. “Benchmarking Semiempirical Quantum Chemical Methods on Liquid Water.” <i>The Journal of Chemical Physics</i> 165, no. 3 (2026). <a href=\"https://doi.org/10.1063/5.0343753\">https://doi.org/10.1063/5.0343753</a>.","short":"X. Wu, H. Elgabarty, V. Alizadeh, A. Henao, F. Zysk, C. Plessl, S. Ehlert, J. Hutter, T.D. Kühne, The Journal of Chemical Physics 165 (2026).","ieee":"X. Wu <i>et al.</i>, “Benchmarking semiempirical quantum chemical methods on liquid water,” <i>The Journal of Chemical Physics</i>, vol. 165, no. 3, Art. no. 034124, 2026, doi: <a href=\"https://doi.org/10.1063/5.0343753\">10.1063/5.0343753</a>.","apa":"Wu, X., Elgabarty, H., Alizadeh, V., Henao, A., Zysk, F., Plessl, C., Ehlert, S., Hutter, J., &#38; Kühne, T. D. (2026). Benchmarking semiempirical quantum chemical methods on liquid water. <i>The Journal of Chemical Physics</i>, <i>165</i>(3), Article 034124. <a href=\"https://doi.org/10.1063/5.0343753\">https://doi.org/10.1063/5.0343753</a>"},"oa":"1","status":"public","user_id":"77439","volume":165,"_id":"66553","publisher":"AIP Publishing","abstract":[{"text":"<jats:p>Stimulated by the renewed interest and recent developments in semiempirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water under ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional neglect of diatomic differential overlap-type methods, e.g., AM1 and PM6, and with DFTB-type (density-functional tight-binding) methods, e.g., DFTB2 and GFN-xTB (Geometry-Frequency-Noncovalent eXtended Tight-Binding). Besides the original parameter sets, some specifically reparameterized SQC methods (denoted as AM1-W, PM6-fm, and DFTB2-iBi) targeting various smaller water systems ranging from molecular clusters to bulk are considered as well. The quality of these different SQC methods for describing liquid water properties under ambient conditions is assessed by comparison with well-established experimental data and also with BLYP-D3 density functional theory-based ab initio MD simulations. Our analyses reveal that static and dynamic properties of bulk water are poorly described by all considered SQC methods with the original parameters, regardless of the underlying theoretical models, with most of the methods suffering from too weak hydrogen bonds and hence predicting a far too fluid water with highly distorted hydrogen bond kinetics. Meanwhile, the reparameterized force-matched PM6-fm method is shown to be able to quantitatively reproduce the static and dynamic features of liquid water and thus can be used as a computationally efficient alternative to electronic structure-based MD simulations for liquid water that requires extended length and time scales. DFTB2-iBi predicts a slightly overstructured water with reduced fluidity, whereas AM1-W gives an amorphous ice-like structure for water under ambient conditions.</jats:p>","lang":"eng"}],"publication":"The Journal of Chemical Physics","issue":"3","type":"journal_article","date_created":"2026-07-21T15:34:09Z","publication_status":"published","date_updated":"2026-07-21T15:43:42Z","intvolume":"       165","title":"Benchmarking semiempirical quantum chemical methods on liquid water","year":"2026","author":[{"id":"77439","full_name":"Wu, Xin","first_name":"Xin","last_name":"Wu"},{"id":"60250","full_name":"Elgabarty, Hossam","last_name":"Elgabarty","first_name":"Hossam","orcid":"0000-0002-4945-1481"},{"full_name":"Alizadeh, Vahideh","last_name":"Alizadeh","first_name":"Vahideh"},{"full_name":"Henao, Andrés","last_name":"Henao","first_name":"Andrés"},{"full_name":"Zysk, Frederik","first_name":"Frederik","last_name":"Zysk"},{"full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","first_name":"Christian","last_name":"Plessl","id":"16153"},{"first_name":"Sebastian","last_name":"Ehlert","full_name":"Ehlert, Sebastian"},{"full_name":"Hutter, Jürg","first_name":"Jürg","last_name":"Hutter"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"doi":"10.1063/5.0343753","article_number":"034124","main_file_link":[{"open_access":"1"}],"language":[{"iso":"eng"}]},{"status":"public","publisher":"AIP Publishing","_id":"62034","user_id":"75963","volume":163,"citation":{"mla":"Katbashev, Abylay, et al. “Submatrix and GPU-Accelerated Implementation of Density Matrix Tight-Binding.” <i>The Journal of Chemical Physics</i>, vol. 163, no. 13, 132501, AIP Publishing, 2025, doi:<a href=\"https://doi.org/10.1063/5.0271379\">10.1063/5.0271379</a>.","bibtex":"@article{Katbashev_Schade_Laß_Müller_Grimme_Hansen_Kühne_2025, title={Submatrix and GPU-accelerated implementation of density matrix tight-binding}, volume={163}, DOI={<a href=\"https://doi.org/10.1063/5.0271379\">10.1063/5.0271379</a>}, number={13132501}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Katbashev, Abylay and Schade, Robert and Laß, Michael and Müller, Marcel and Grimme, Stefan and Hansen, Andreas and Kühne, Thomas}, year={2025} }","ama":"Katbashev A, Schade R, Laß M, et al. Submatrix and GPU-accelerated implementation of density matrix tight-binding. <i>The Journal of Chemical Physics</i>. 2025;163(13). doi:<a href=\"https://doi.org/10.1063/5.0271379\">10.1063/5.0271379</a>","ieee":"A. Katbashev <i>et al.</i>, “Submatrix and GPU-accelerated implementation of density matrix tight-binding,” <i>The Journal of Chemical Physics</i>, vol. 163, no. 13, Art. no. 132501, 2025, doi: <a href=\"https://doi.org/10.1063/5.0271379\">10.1063/5.0271379</a>.","apa":"Katbashev, A., Schade, R., Laß, M., Müller, M., Grimme, S., Hansen, A., &#38; Kühne, T. (2025). Submatrix and GPU-accelerated implementation of density matrix tight-binding. <i>The Journal of Chemical Physics</i>, <i>163</i>(13), Article 132501. <a href=\"https://doi.org/10.1063/5.0271379\">https://doi.org/10.1063/5.0271379</a>","short":"A. Katbashev, R. Schade, M. Laß, M. Müller, S. Grimme, A. Hansen, T. Kühne, The Journal of Chemical Physics 163 (2025).","chicago":"Katbashev, Abylay, Robert Schade, Michael Laß, Marcel Müller, Stefan Grimme, Andreas Hansen, and Thomas Kühne. “Submatrix and GPU-Accelerated Implementation of Density Matrix Tight-Binding.” <i>The Journal of Chemical Physics</i> 163, no. 13 (2025). <a href=\"https://doi.org/10.1063/5.0271379\">https://doi.org/10.1063/5.0271379</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Submatrix and GPU-accelerated implementation of density matrix tight-binding","year":"2025","author":[{"first_name":"Abylay","last_name":"Katbashev","full_name":"Katbashev, Abylay"},{"id":"75963","last_name":"Schade","first_name":"Robert","orcid":"0000-0002-6268-5397","full_name":"Schade, Robert"},{"full_name":"Laß, Michael","first_name":"Michael","last_name":"Laß","orcid":"0000-0002-5708-7632","id":"24135"},{"last_name":"Müller","first_name":"Marcel","full_name":"Müller, Marcel"},{"full_name":"Grimme, Stefan","last_name":"Grimme","first_name":"Stefan"},{"full_name":"Hansen, Andreas","first_name":"Andreas","last_name":"Hansen"},{"id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne"}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"date_updated":"2025-11-01T00:43:19Z","publication_status":"published","intvolume":"       163","article_number":"132501","language":[{"iso":"eng"}],"doi":"10.1063/5.0271379","issue":"13","publication":"The Journal of Chemical Physics","abstract":[{"text":"Effective single-particle theories, such as Hartree–Fock, density functional theory, and tight-binding, are limited by the computational cost of the self-consistent field (SCF) procedure, which typically scales cubically with the system size. This makes large-scale applications impractical without specialized algorithms and hardware. Here, we present the submatrix and graphical processing unit (GPU)-accelerated software implementation of the PTB tight-binding potential, realized in the open-source ptb codebase [M. Mueller, A. Katbashev, and S. Ehlert (2025). “grimme-lab/ptb: v3.8.1,” Zenodo. https://zenodo.org/records/17015872]. We first benchmark a traditional diagonalization-based SCF solver against density-matrix-based purification approaches, systematically varying both system size and computer hardware. Our findings show that the usage of GPUs permits shifting the boundaries to much larger systems than previously thought feasible, achieving an overall 10–15-fold performance speedup. Second, we introduce the implementation of a decomposition-type submatrix method, specifically designed for efficient operation on mid- to large-sized systems, to address the computational overhead associated with full-system diagonalization. We demonstrate that, from a certain dimension (≈104 basis functions) on, our submatrix method reduces the overall computational cost while maintaining acceptable numerical accuracy. Our study demonstrates the significance of the interplay between modern hardware, algorithmic considerations, and novel tight-binding methods, paving the way for further development in this direction.","lang":"eng"}],"date_created":"2025-11-01T00:41:50Z","type":"journal_article","department":[{"_id":"27"}]},{"date_updated":"2022-01-06T06:55:57Z","publication_status":"published","intvolume":"       154","status":"public","title":"Modeling cyclic voltammetry during solid electrolyte interphase formation: Baseline scenario of a dynamically evolving tunneling barrier resulting from a homogeneous single-phase insulating film","year":"2021","author":[{"id":"84268","last_name":"Steinrück","first_name":"Hans-Georg","orcid":"0000-0001-6373-0877","full_name":"Steinrück, Hans-Georg"}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"doi":"10.1063/5.0049591","user_id":"84268","volume":154,"page":"174703","language":[{"iso":"eng"}],"_id":"23611","publication":"The Journal of Chemical Physics","citation":{"short":"H.-G. Steinrück, The Journal of Chemical Physics 154 (2021) 174703.","chicago":"Steinrück, Hans-Georg. “Modeling Cyclic Voltammetry during Solid Electrolyte Interphase Formation: Baseline Scenario of a Dynamically Evolving Tunneling Barrier Resulting from a Homogeneous Single-Phase Insulating Film.” <i>The Journal of Chemical Physics</i> 154 (2021): 174703. <a href=\"https://doi.org/10.1063/5.0049591\">https://doi.org/10.1063/5.0049591</a>.","apa":"Steinrück, H.-G. (2021). Modeling cyclic voltammetry during solid electrolyte interphase formation: Baseline scenario of a dynamically evolving tunneling barrier resulting from a homogeneous single-phase insulating film. <i>The Journal of Chemical Physics</i>, <i>154</i>, 174703. <a href=\"https://doi.org/10.1063/5.0049591\">https://doi.org/10.1063/5.0049591</a>","ieee":"H.-G. Steinrück, “Modeling cyclic voltammetry during solid electrolyte interphase formation: Baseline scenario of a dynamically evolving tunneling barrier resulting from a homogeneous single-phase insulating film,” <i>The Journal of Chemical Physics</i>, vol. 154, p. 174703, 2021, doi: <a href=\"https://doi.org/10.1063/5.0049591\">10.1063/5.0049591</a>.","ama":"Steinrück H-G. Modeling cyclic voltammetry during solid electrolyte interphase formation: Baseline scenario of a dynamically evolving tunneling barrier resulting from a homogeneous single-phase insulating film. <i>The Journal of Chemical Physics</i>. 2021;154:174703. doi:<a href=\"https://doi.org/10.1063/5.0049591\">10.1063/5.0049591</a>","bibtex":"@article{Steinrück_2021, title={Modeling cyclic voltammetry during solid electrolyte interphase formation: Baseline scenario of a dynamically evolving tunneling barrier resulting from a homogeneous single-phase insulating film}, volume={154}, DOI={<a href=\"https://doi.org/10.1063/5.0049591\">10.1063/5.0049591</a>}, journal={The Journal of Chemical Physics}, author={Steinrück, Hans-Georg}, year={2021}, pages={174703} }","mla":"Steinrück, Hans-Georg. “Modeling Cyclic Voltammetry during Solid Electrolyte Interphase Formation: Baseline Scenario of a Dynamically Evolving Tunneling Barrier Resulting from a Homogeneous Single-Phase Insulating Film.” <i>The Journal of Chemical Physics</i>, vol. 154, 2021, p. 174703, doi:<a href=\"https://doi.org/10.1063/5.0049591\">10.1063/5.0049591</a>."},"type":"journal_article","department":[{"_id":"633"}],"date_created":"2021-09-01T09:09:16Z"},{"publication":"The Journal of Chemical Physics","issue":"7","date_created":"2022-10-10T08:14:44Z","type":"journal_article","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"department":[{"_id":"613"}],"title":"Artificial neural networks for the kinetic energy functional of non-interacting fermions","year":"2021","author":[{"full_name":"Ghasemi, Alireza","first_name":"Alireza","last_name":"Ghasemi","id":"77282"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"publication_status":"published","date_updated":"2022-10-10T08:14:57Z","intvolume":"       154","article_number":"074107","language":[{"iso":"eng"}],"doi":"10.1063/5.0037319","citation":{"ieee":"A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” <i>The Journal of Chemical Physics</i>, vol. 154, no. 7, Art. no. 074107, 2021, doi: <a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>.","apa":"Ghasemi, A., &#38; Kühne, T. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. <i>The Journal of Chemical Physics</i>, <i>154</i>(7), Article 074107. <a href=\"https://doi.org/10.1063/5.0037319\">https://doi.org/10.1063/5.0037319</a>","short":"A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).","chicago":"Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” <i>The Journal of Chemical Physics</i> 154, no. 7 (2021). <a href=\"https://doi.org/10.1063/5.0037319\">https://doi.org/10.1063/5.0037319</a>.","mla":"Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” <i>The Journal of Chemical Physics</i>, vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:<a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>.","bibtex":"@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the kinetic energy functional of non-interacting fermions}, volume={154}, DOI={<a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>}, number={7074107}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ghasemi, Alireza and Kühne, Thomas}, year={2021} }","ama":"Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional of non-interacting fermions. <i>The Journal of Chemical Physics</i>. 2021;154(7). doi:<a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>"},"status":"public","publisher":"AIP Publishing","_id":"33648","user_id":"71051","volume":154},{"status":"public","title":"Non-adiabatic transitions in the reaction of fluorine with methane","year":"2020","author":[{"full_name":"Zhao, Bin","first_name":"Bin","last_name":"Zhao"},{"first_name":"Uwe","last_name":"Manthe","full_name":"Manthe, Uwe"}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"publication_status":"published","date_updated":"2022-01-06T06:54:06Z","article_number":"231102","language":[{"iso":"eng"}],"_id":"19501","user_id":"61189","doi":"10.1063/5.0013852","publication":"The Journal of Chemical Physics","citation":{"chicago":"Zhao, Bin, and Uwe Manthe. “Non-Adiabatic Transitions in the Reaction of Fluorine with Methane.” <i>The Journal of Chemical Physics</i>, 2020. <a href=\"https://doi.org/10.1063/5.0013852\">https://doi.org/10.1063/5.0013852</a>.","short":"B. Zhao, U. Manthe, The Journal of Chemical Physics (2020).","apa":"Zhao, B., &#38; Manthe, U. (2020). Non-adiabatic transitions in the reaction of fluorine with methane. <i>The Journal of Chemical Physics</i>. <a href=\"https://doi.org/10.1063/5.0013852\">https://doi.org/10.1063/5.0013852</a>","ieee":"B. Zhao and U. Manthe, “Non-adiabatic transitions in the reaction of fluorine with methane,” <i>The Journal of Chemical Physics</i>, 2020.","ama":"Zhao B, Manthe U. Non-adiabatic transitions in the reaction of fluorine with methane. <i>The Journal of Chemical Physics</i>. 2020. doi:<a href=\"https://doi.org/10.1063/5.0013852\">10.1063/5.0013852</a>","bibtex":"@article{Zhao_Manthe_2020, title={Non-adiabatic transitions in the reaction of fluorine with methane}, DOI={<a href=\"https://doi.org/10.1063/5.0013852\">10.1063/5.0013852</a>}, number={231102}, journal={The Journal of Chemical Physics}, author={Zhao, Bin and Manthe, Uwe}, year={2020} }","mla":"Zhao, Bin, and Uwe Manthe. “Non-Adiabatic Transitions in the Reaction of Fluorine with Methane.” <i>The Journal of Chemical Physics</i>, 231102, 2020, doi:<a href=\"https://doi.org/10.1063/5.0013852\">10.1063/5.0013852</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-09-17T07:35:18Z","type":"journal_article","keyword":["pc2-ressources"]},{"citation":{"ieee":"H.-G. Steinrück, C. Cao, G. M. Veith, and M. F. Toney, “Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries,” <i>The Journal of Chemical Physics</i>, vol. 152, p. 084702, 2020, doi: <a href=\"https://doi.org/10.1063/1.5142643\">10.1063/1.5142643</a>.","apa":"Steinrück, H.-G., Cao, C., Veith, G. M., &#38; Toney, M. F. (2020). Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries. <i>The Journal of Chemical Physics</i>, <i>152</i>, 084702. <a href=\"https://doi.org/10.1063/1.5142643\">https://doi.org/10.1063/1.5142643</a>","chicago":"Steinrück, Hans-Georg, Chuntian Cao, Gabriel M. Veith, and Michael F. Toney. “Toward Quantifying Capacity Losses Due to Solid Electrolyte Interphase Evolution in Silicon Thin Film Batteries.” <i>The Journal of Chemical Physics</i> 152 (2020): 084702. <a href=\"https://doi.org/10.1063/1.5142643\">https://doi.org/10.1063/1.5142643</a>.","short":"H.-G. Steinrück, C. Cao, G.M. Veith, M.F. Toney, The Journal of Chemical Physics 152 (2020) 084702.","mla":"Steinrück, Hans-Georg, et al. “Toward Quantifying Capacity Losses Due to Solid Electrolyte Interphase Evolution in Silicon Thin Film Batteries.” <i>The Journal of Chemical Physics</i>, vol. 152, 2020, p. 084702, doi:<a href=\"https://doi.org/10.1063/1.5142643\">10.1063/1.5142643</a>.","bibtex":"@article{Steinrück_Cao_Veith_Toney_2020, title={Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries}, volume={152}, DOI={<a href=\"https://doi.org/10.1063/1.5142643\">10.1063/1.5142643</a>}, journal={The Journal of Chemical Physics}, author={Steinrück, Hans-Georg and Cao, Chuntian and Veith, Gabriel M. and Toney, Michael F.}, year={2020}, pages={084702} }","ama":"Steinrück H-G, Cao C, Veith GM, Toney MF. Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries. <i>The Journal of Chemical Physics</i>. 2020;152:084702. doi:<a href=\"https://doi.org/10.1063/1.5142643\">10.1063/1.5142643</a>"},"publication":"The Journal of Chemical Physics","date_created":"2021-09-01T09:46:33Z","department":[{"_id":"633"}],"type":"journal_article","author":[{"id":"84268","first_name":"Hans-Georg","orcid":"0000-0001-6373-0877","last_name":"Steinrück","full_name":"Steinrück, Hans-Georg"},{"first_name":"Chuntian","last_name":"Cao","full_name":"Cao, Chuntian"},{"full_name":"Veith, Gabriel M.","last_name":"Veith","first_name":"Gabriel M."},{"full_name":"Toney, Michael F.","first_name":"Michael F.","last_name":"Toney"}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"title":"Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries","status":"public","year":"2020","intvolume":"       152","publication_status":"published","date_updated":"2022-01-06T06:55:57Z","_id":"23618","language":[{"iso":"eng"}],"page":"084702","volume":152,"user_id":"84268","doi":"10.1063/1.5142643"},{"publication":"The Journal of Chemical Physics","citation":{"ama":"Chatwell RS, Vrabec J. Bulk viscosity of liquid noble gases. <i>The Journal of Chemical Physics</i>. 2020. doi:<a href=\"https://doi.org/10.1063/1.5142364\">10.1063/1.5142364</a>","short":"R.S. Chatwell, J. Vrabec, The Journal of Chemical Physics (2020).","chicago":"Chatwell, René Spencer, and Jadran Vrabec. “Bulk Viscosity of Liquid Noble Gases.” <i>The Journal of Chemical Physics</i>, 2020. <a href=\"https://doi.org/10.1063/1.5142364\">https://doi.org/10.1063/1.5142364</a>.","bibtex":"@article{Chatwell_Vrabec_2020, title={Bulk viscosity of liquid noble gases}, DOI={<a href=\"https://doi.org/10.1063/1.5142364\">10.1063/1.5142364</a>}, number={094503}, journal={The Journal of Chemical Physics}, author={Chatwell, René Spencer and Vrabec, Jadran}, year={2020} }","mla":"Chatwell, René Spencer, and Jadran Vrabec. “Bulk Viscosity of Liquid Noble Gases.” <i>The Journal of Chemical Physics</i>, 094503, 2020, doi:<a href=\"https://doi.org/10.1063/1.5142364\">10.1063/1.5142364</a>.","apa":"Chatwell, R. S., &#38; Vrabec, J. (2020). Bulk viscosity of liquid noble gases. <i>The Journal of Chemical Physics</i>. <a href=\"https://doi.org/10.1063/1.5142364\">https://doi.org/10.1063/1.5142364</a>","ieee":"R. S. Chatwell and J. Vrabec, “Bulk viscosity of liquid noble gases,” <i>The Journal of Chemical Physics</i>, 2020."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-05-15T07:25:13Z","type":"journal_article","keyword":["pc2-ressources"],"status":"public","title":"Bulk viscosity of liquid noble gases","year":"2020","author":[{"full_name":"Chatwell, René Spencer","last_name":"Chatwell","first_name":"René Spencer"},{"full_name":"Vrabec, Jadran","first_name":"Jadran","last_name":"Vrabec"}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"date_updated":"2022-01-06T06:53:00Z","publication_status":"published","article_number":"094503","language":[{"iso":"eng"}],"_id":"16956","doi":"10.1063/1.5142364","user_id":"61189"},{"date_updated":"2023-01-31T08:25:38Z","publication_status":"published","intvolume":"       152","title":"Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum","year":"2020","publication_identifier":{"issn":["0021-9606","1089-7690"]},"author":[{"full_name":"Naumova, Maria A.","first_name":"Maria A.","last_name":"Naumova"},{"full_name":"Kalinko, Aleksandr","first_name":"Aleksandr","last_name":"Kalinko"},{"last_name":"Wong","first_name":"Joanne W. L.","full_name":"Wong, Joanne W. 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Variational tensor approach for approximating the rare-event kinetics of macromolecular systems. <i>The Journal of Chemical Physics</i>. 2016. doi:<a href=\"https://doi.org/10.1063/1.4940774\">10.1063/1.4940774</a>","bibtex":"@article{Nüske_Schneider_Vitalini_Noé_2016, title={Variational tensor approach for approximating the rare-event kinetics of macromolecular systems}, DOI={<a href=\"https://doi.org/10.1063/1.4940774\">10.1063/1.4940774</a>}, number={054105}, journal={The Journal of Chemical Physics}, author={Nüske, Feliks and Schneider, Reinhold and Vitalini, Francesca and Noé, Frank}, year={2016} }","mla":"Nüske, Feliks, et al. “Variational Tensor Approach for Approximating the Rare-Event Kinetics of Macromolecular Systems.” <i>The Journal of Chemical Physics</i>, 054105, 2016, doi:<a href=\"https://doi.org/10.1063/1.4940774\">10.1063/1.4940774</a>."},"publication":"The Journal of Chemical Physics","department":[{"_id":"101"}],"type":"journal_article","date_created":"2021-04-30T16:54:43Z"},{"publication_status":"published","date_updated":"2022-01-06T06:50:27Z","publication_identifier":{"issn":["0021-9606","1089-7690"]},"author":[{"full_name":"Li, Yanlu","first_name":"Yanlu","last_name":"Li"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"title":"Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model","year":"2014","status":"public","user_id":"16199","doi":"10.1063/1.4883737","language":[{"iso":"eng"}],"_id":"10035","article_number":"234113","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"citation":{"mla":"Li, Yanlu, et al. “Modeling Intrinsic Defects in LiNbO3 within the Slater-Janak Transition State Model.” <i>The Journal of Chemical Physics</i>, 234113, 2014, doi:<a href=\"https://doi.org/10.1063/1.4883737\">10.1063/1.4883737</a>.","apa":"Li, Y., Sanna, S., &#38; Schmidt, W. G. (2014). Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model. <i>The Journal of Chemical Physics</i>. <a href=\"https://doi.org/10.1063/1.4883737\">https://doi.org/10.1063/1.4883737</a>","ieee":"Y. Li, S. Sanna, and W. G. Schmidt, “Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model,” <i>The Journal of Chemical Physics</i>, 2014.","chicago":"Li, Yanlu, Simone Sanna, and Wolf Gero Schmidt. “Modeling Intrinsic Defects in LiNbO3 within the Slater-Janak Transition State Model.” <i>The Journal of Chemical Physics</i>, 2014. <a href=\"https://doi.org/10.1063/1.4883737\">https://doi.org/10.1063/1.4883737</a>.","ama":"Li Y, Sanna S, Schmidt WG. Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model. <i>The Journal of Chemical Physics</i>. 2014. doi:<a href=\"https://doi.org/10.1063/1.4883737\">10.1063/1.4883737</a>","short":"Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).","bibtex":"@article{Li_Sanna_Schmidt_2014, title={Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model}, DOI={<a href=\"https://doi.org/10.1063/1.4883737\">10.1063/1.4883737</a>}, number={234113}, journal={The Journal of Chemical Physics}, author={Li, Yanlu and Sanna, Simone and Schmidt, Wolf Gero}, year={2014} }"},"publication":"The Journal of Chemical Physics","department":[{"_id":"15"}],"type":"journal_article","date_created":"2019-05-29T08:55:30Z"},{"citation":{"chicago":"Denis, Jean-Christophe, Stefan Schumacher, and Ian Galbraith. “Quantitative Description of Interactions between Linear Organic Chromophores.” <i>The Journal of Chemical Physics</i> 137, no. 22 (2012). <a href=\"https://doi.org/10.1063/1.4768244\">https://doi.org/10.1063/1.4768244</a>.","short":"J.-C. Denis, S. Schumacher, I. Galbraith, The Journal of Chemical Physics 137 (2012).","apa":"Denis, J.-C., Schumacher, S., &#38; Galbraith, I. (2012). Quantitative description of interactions between linear organic chromophores. <i>The Journal of Chemical Physics</i>, <i>137</i>(22), Article 224102. <a href=\"https://doi.org/10.1063/1.4768244\">https://doi.org/10.1063/1.4768244</a>","ieee":"J.-C. Denis, S. Schumacher, and I. Galbraith, “Quantitative description of interactions between linear organic chromophores,” <i>The Journal of Chemical Physics</i>, vol. 137, no. 22, Art. no. 224102, 2012, doi: <a href=\"https://doi.org/10.1063/1.4768244\">10.1063/1.4768244</a>.","ama":"Denis J-C, Schumacher S, Galbraith I. Quantitative description of interactions between linear organic chromophores. <i>The Journal of Chemical Physics</i>. 2012;137(22). doi:<a href=\"https://doi.org/10.1063/1.4768244\">10.1063/1.4768244</a>","bibtex":"@article{Denis_Schumacher_Galbraith_2012, title={Quantitative description of interactions between linear organic chromophores}, volume={137}, DOI={<a href=\"https://doi.org/10.1063/1.4768244\">10.1063/1.4768244</a>}, number={22224102}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Denis, Jean-Christophe and Schumacher, Stefan and Galbraith, Ian}, year={2012} }","mla":"Denis, Jean-Christophe, et al. “Quantitative Description of Interactions between Linear Organic Chromophores.” <i>The Journal of Chemical Physics</i>, vol. 137, no. 22, 224102, AIP Publishing, 2012, doi:<a href=\"https://doi.org/10.1063/1.4768244\">10.1063/1.4768244</a>."},"status":"public","publisher":"AIP Publishing","_id":"62927","user_id":"16199","volume":137,"issue":"22","publication":"The Journal of Chemical Physics","abstract":[{"lang":"eng","text":"<jats:p>To model intermolecular excitation transfer between organic chromophores in the framework of Förster theory, the interaction matrix element is needed for all relative orientations and separations of chromophores. Simulations of extended multi-chromophoric systems thus require a fast but reliable approximation scheme to calculate these dipole interactions. By means of a comparative study of the dipole approximation with quantum chemistry, we demonstrate that the usual line-dipole theory, while suitable for short molecules, breaks down for longer molecules with inter-molecular separations similar to or smaller than the length of the interacting chromophores; a limit that is typically found in conjugated polymer thin films. As a remedy, we propose an improved way of distributing the sub-dipole moments within a line which provides results in very good agreement with the quantum chemistry, and is still simple enough to be used in large scale simulations.</jats:p>"}],"date_created":"2025-12-05T14:58:30Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"}],"title":"Quantitative description of interactions between linear organic chromophores","year":"2012","author":[{"full_name":"Denis, Jean-Christophe","first_name":"Jean-Christophe","last_name":"Denis"},{"last_name":"Schumacher","first_name":"Stefan","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","id":"27271"},{"full_name":"Galbraith, Ian","last_name":"Galbraith","first_name":"Ian"}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"date_updated":"2025-12-05T14:59:12Z","publication_status":"published","intvolume":"       137","article_number":"224102","language":[{"iso":"eng"}],"doi":"10.1063/1.4768244"}]