[{"publication_status":"published","date_updated":"2026-07-21T15:43:42Z","intvolume":"       165","year":"2026","title":"Benchmarking semiempirical quantum chemical methods on liquid water","author":[{"id":"77439","full_name":"Wu, Xin","last_name":"Wu","first_name":"Xin"},{"last_name":"Elgabarty","first_name":"Hossam","orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam","id":"60250"},{"full_name":"Alizadeh, Vahideh","last_name":"Alizadeh","first_name":"Vahideh"},{"full_name":"Henao, Andrés","first_name":"Andrés","last_name":"Henao"},{"last_name":"Zysk","first_name":"Frederik","full_name":"Zysk, Frederik"},{"last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian","full_name":"Plessl, Christian","id":"16153"},{"first_name":"Sebastian","last_name":"Ehlert","full_name":"Ehlert, Sebastian"},{"full_name":"Hutter, Jürg","last_name":"Hutter","first_name":"Jürg"},{"last_name":"Kühne","first_name":"Thomas D.","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"}],"abstract":[{"lang":"eng","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>"}],"publication":"The Journal of Chemical Physics","issue":"3","type":"journal_article","date_created":"2026-07-21T15:34:09Z","status":"public","user_id":"77439","volume":165,"_id":"66553","publisher":"AIP Publishing","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>.","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).","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>.","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"},{"date_updated":"2025-11-01T00:43:19Z","publication_status":"published","intvolume":"       163","title":"Submatrix and GPU-accelerated implementation of density matrix tight-binding","year":"2025","publication_identifier":{"issn":["0021-9606","1089-7690"]},"author":[{"full_name":"Katbashev, Abylay","last_name":"Katbashev","first_name":"Abylay"},{"id":"75963","full_name":"Schade, Robert","last_name":"Schade","first_name":"Robert","orcid":"0000-0002-6268-5397"},{"id":"24135","full_name":"Laß, Michael","first_name":"Michael","orcid":"0000-0002-5708-7632","last_name":"Laß"},{"full_name":"Müller, Marcel","last_name":"Müller","first_name":"Marcel"},{"last_name":"Grimme","first_name":"Stefan","full_name":"Grimme, Stefan"},{"full_name":"Hansen, Andreas","first_name":"Andreas","last_name":"Hansen"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"}],"doi":"10.1063/5.0271379","article_number":"132501","language":[{"iso":"eng"}],"abstract":[{"lang":"eng","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."}],"publication":"The Journal of Chemical Physics","issue":"13","type":"journal_article","department":[{"_id":"27"}],"date_created":"2025-11-01T00:41:50Z","status":"public","user_id":"75963","volume":163,"_id":"62034","publisher":"AIP Publishing","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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>","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>.","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>.","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>.","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>","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} }"}},{"citation":{"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>.","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} }","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>","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>.","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>","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>.","short":"H.-G. Steinrück, The Journal of Chemical Physics 154 (2021) 174703."},"publication":"The Journal of Chemical Physics","department":[{"_id":"633"}],"type":"journal_article","date_created":"2021-09-01T09:09:16Z","intvolume":"       154","publication_status":"published","date_updated":"2022-01-06T06:55:57Z","publication_identifier":{"issn":["0021-9606","1089-7690"]},"author":[{"first_name":"Hans-Georg","last_name":"Steinrück","orcid":"0000-0001-6373-0877","full_name":"Steinrück, Hans-Georg","id":"84268"}],"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","status":"public","year":"2021","volume":154,"user_id":"84268","doi":"10.1063/5.0049591","language":[{"iso":"eng"}],"_id":"23611","page":"174703"},{"date_created":"2022-10-10T08:14:44Z","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"type":"journal_article","department":[{"_id":"613"}],"issue":"7","publication":"The Journal of Chemical Physics","article_number":"074107","language":[{"iso":"eng"}],"doi":"10.1063/5.0037319","title":"Artificial neural networks for the kinetic energy functional of non-interacting fermions","year":"2021","author":[{"id":"77282","full_name":"Ghasemi, Alireza","first_name":"Alireza","last_name":"Ghasemi"},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"publication_status":"published","date_updated":"2022-10-10T08:14:57Z","intvolume":"       154","citation":{"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>.","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>","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} }","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>","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>.","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>.","short":"A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021)."},"_id":"33648","publisher":"AIP Publishing","user_id":"71051","volume":154,"status":"public"},{"date_updated":"2022-01-06T06:54:06Z","publication_status":"published","publication_identifier":{"issn":["0021-9606","1089-7690"]},"author":[{"full_name":"Zhao, Bin","last_name":"Zhao","first_name":"Bin"},{"last_name":"Manthe","first_name":"Uwe","full_name":"Manthe, Uwe"}],"status":"public","title":"Non-adiabatic transitions in the reaction of fluorine with methane","year":"2020","doi":"10.1063/5.0013852","user_id":"61189","language":[{"iso":"eng"}],"_id":"19501","article_number":"231102","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ieee":"B. Zhao and U. Manthe, “Non-adiabatic transitions in the reaction of fluorine with methane,” <i>The Journal of Chemical Physics</i>, 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>","short":"B. Zhao, U. Manthe, The Journal of Chemical Physics (2020).","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>.","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>.","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} }","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>"},"publication":"The Journal of Chemical Physics","type":"journal_article","keyword":["pc2-ressources"],"date_created":"2020-09-17T07:35:18Z"},{"status":"public","user_id":"71692","volume":152,"page":"194103","_id":"17386","publisher":"AIP Publishing","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"chicago":"Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” <i>The Journal of Chemical Physics</i> 152, no. 19 (2020): 194103. <a href=\"https://doi.org/10.1063/5.0007045\">https://doi.org/10.1063/5.0007045</a>.","short":"T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann,  et al., The Journal of Chemical Physics 152 (2020) 194103.","apa":"Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., … al.,  et. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>, <i>152</i>(19), 194103. <a href=\"https://doi.org/10.1063/5.0007045\">https://doi.org/10.1063/5.0007045</a>","ieee":"T. D. Kühne <i>et al.</i>, “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, p. 194103, 2020.","ama":"Kühne TD, Iannuzzi M, Del Ben M, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>. 2020;152(19):194103. doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>","bibtex":"@article{Kühne_Iannuzzi_Del Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kühne, Thomas D. and Iannuzzi, Marcella and Del Ben, Mauro and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020}, pages={194103} }","mla":"Kühne, Thomas D., et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, AIP Publishing, 2020, p. 194103, doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>."},"date_updated":"2022-01-06T06:53:10Z","intvolume":"       152","title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","year":"2020","author":[{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."},{"full_name":"Iannuzzi, Marcella","first_name":"Marcella","last_name":"Iannuzzi"},{"first_name":"Mauro","last_name":"Del Ben","full_name":"Del Ben, Mauro"},{"full_name":"Rybkin, Vladimir V.","last_name":"Rybkin","first_name":"Vladimir V."},{"full_name":"Seewald, Patrick","last_name":"Seewald","first_name":"Patrick"},{"full_name":"Stein, Frederick","first_name":"Frederick","last_name":"Stein"},{"full_name":"Laino, Teodoro","first_name":"Teodoro","last_name":"Laino"},{"first_name":"Rustam Z.","last_name":"Khaliullin","full_name":"Khaliullin, Rustam Z."},{"last_name":"Schütt","first_name":"Ole","full_name":"Schütt, Ole"},{"full_name":"Schiffmann, Florian","last_name":"Schiffmann","first_name":"Florian"},{"first_name":"et","last_name":"al.","full_name":"al., et"}],"publication_identifier":{"issn":["1089-7690"]},"doi":"10.1063/5.0007045","language":[{"iso":"eng"}],"issue":"19","publication":"The Journal of Chemical Physics","type":"journal_article","department":[{"_id":"304"}],"date_created":"2020-07-14T09:41:47Z"},{"volume":152,"doi":"10.1063/1.5142643","user_id":"84268","language":[{"iso":"eng"}],"_id":"23618","page":"084702","intvolume":"       152","date_updated":"2022-01-06T06:55:57Z","publication_status":"published","author":[{"id":"84268","first_name":"Hans-Georg","last_name":"Steinrück","orcid":"0000-0001-6373-0877","full_name":"Steinrück, Hans-Georg"},{"first_name":"Chuntian","last_name":"Cao","full_name":"Cao, Chuntian"},{"full_name":"Veith, Gabriel M.","first_name":"Gabriel M.","last_name":"Veith"},{"full_name":"Toney, Michael F.","last_name":"Toney","first_name":"Michael F."}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"status":"public","title":"Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries","year":"2020","department":[{"_id":"633"}],"type":"journal_article","date_created":"2021-09-01T09:46:33Z","citation":{"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.","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>","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>.","ama":"Steinrück H-G, Cao C, Veith GM, Toney MF. 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