--- _id: '64071' abstract: - lang: eng text: Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional NDDO-type (neglect of diatomic differential overlap) methods, e.g. AM1 and PM6, and with DFTB-type (density-functional tight-binding) methods, e.g. DFTB2 and GFN-xTB. Besides the original parameter sets, some specifically reparametrized 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 at ambient conditions are assessed by comparison to well-established experimental data and also to BLYP-D3 density functional theory-based ab initio MD simulations. Our analyses reveal that static and dynamics 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. On the other hand, the reparametrized force-matchcd 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 at ambient conditions. author: - first_name: Xin full_name: Wu, Xin id: '77439' last_name: Wu - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Vahideh full_name: Alizadeh, Vahideh last_name: Alizadeh - first_name: Andres full_name: Henao Aristizabal, Andres id: '67235' last_name: Henao Aristizabal - first_name: Frederik full_name: Zysk, Frederik id: '14757' last_name: Zysk - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Sebastian full_name: Ehlert, Sebastian last_name: Ehlert - first_name: Jürg full_name: Hutter, Jürg last_name: Hutter - first_name: Thomas D. full_name: Kühne, Thomas D. id: '49079' last_name: Kühne citation: ama: Wu X, Elgabarty H, Alizadeh V, et al. Benchmarking semi-empirical quantum chemical methods on liquid water. Published online 2025. apa: Wu, X., Elgabarty, H., Alizadeh, V., Henao Aristizabal, A., Zysk, F., Plessl, C., Ehlert, S., Hutter, J., & Kühne, T. D. (2025). Benchmarking semi-empirical quantum chemical methods on liquid water. bibtex: '@article{Wu_Elgabarty_Alizadeh_Henao Aristizabal_Zysk_Plessl_Ehlert_Hutter_Kühne_2025, title={Benchmarking semi-empirical quantum chemical methods on liquid water}, author={Wu, Xin and Elgabarty, Hossam and Alizadeh, Vahideh and Henao Aristizabal, Andres and Zysk, Frederik and Plessl, Christian and Ehlert, Sebastian and Hutter, Jürg and Kühne, Thomas D.}, year={2025} }' chicago: Wu, Xin, Hossam Elgabarty, Vahideh Alizadeh, Andres Henao Aristizabal, Frederik Zysk, Christian Plessl, Sebastian Ehlert, Jürg Hutter, and Thomas D. Kühne. “Benchmarking Semi-Empirical Quantum Chemical Methods on Liquid Water,” 2025. ieee: X. Wu et al., “Benchmarking semi-empirical quantum chemical methods on liquid water.” 2025. mla: Wu, Xin, et al. Benchmarking Semi-Empirical Quantum Chemical Methods on Liquid Water. 2025. short: X. Wu, H. Elgabarty, V. Alizadeh, A. Henao Aristizabal, F. Zysk, C. Plessl, S. Ehlert, J. Hutter, T.D. Kühne, (2025). date_created: 2026-02-09T09:03:41Z date_updated: 2026-02-09T09:17:07Z department: - _id: '27' - _id: '2' language: - iso: eng main_file_link: - url: https://arxiv.org/abs/2503.11867 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing status: public title: Benchmarking semi-empirical quantum chemical methods on liquid water type: preprint user_id: '77439' year: '2025' ... --- _id: '56080' abstract: - lang: eng text: CPO‐27 is a metal‐organic framework (MOF) with coordinatively unsaturated metal centers (open metal sites). It is therefore an ideal host material for small guest molecules, including water. This opens up numerous possible applications, such as proton conduction, humidity sensing, water harvesting, or adsorption‐driven heat pumps. For all of these applications, profound knowledge of the adsorption and desorption of water in the micropores is mandatory. The hydration and water structure in CPO‐27‐M (M = Zn or Cu) is investigated using water vapor sorption, Fourier transform infrared (FTIR) spectroscopy, density functional theory (DFT) calculations, and molecular dynamics simulation. In the pores of CPO‐27‐Zn, water binds as a ligand to the Zn center. Additional water molecules are stepwise incorporated at defined positions, forming a network of H‐bonds with the framework and with each other. In CPO‐27‐Cu, hydration proceeds by an entirely different mechanism. Here, water does not coordinate to the metal center, but only forms H‐bonds with the framework; pore filling occurs mostly in a single step, with the open metal site remaining unoccupied. Water in the pores forms clusters with extensive intra‐cluster H‐bonding. author: - first_name: Marvin full_name: Kloß, Marvin last_name: Kloß - first_name: Michael full_name: Beerbaum, Michael last_name: Beerbaum - first_name: Dominik full_name: Baier, Dominik last_name: Baier - first_name: Christian full_name: Weinberger, Christian id: '11848' last_name: Weinberger - first_name: Frederik full_name: Zysk, Frederik id: '14757' last_name: Zysk - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Michael full_name: Tiemann, Michael id: '23547' last_name: Tiemann orcid: 0000-0003-1711-2722 citation: ama: 'Kloß M, Beerbaum M, Baier D, et al. Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn). Advanced Materials Interfaces. 2024;11(35):2400476. doi:10.1002/admi.202400476' apa: 'Kloß, M., Beerbaum, M., Baier, D., Weinberger, C., Zysk, F., Elgabarty, H., Kühne, T. D., & Tiemann, M. (2024). Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn). Advanced Materials Interfaces, 11(35), 2400476. https://doi.org/10.1002/admi.202400476' bibtex: '@article{Kloß_Beerbaum_Baier_Weinberger_Zysk_Elgabarty_Kühne_Tiemann_2024, title={Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn)}, volume={11}, DOI={10.1002/admi.202400476}, number={35}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Kloß, Marvin and Beerbaum, Michael and Baier, Dominik and Weinberger, Christian and Zysk, Frederik and Elgabarty, Hossam and Kühne, Thomas D. and Tiemann, Michael}, year={2024}, pages={2400476} }' chicago: 'Kloß, Marvin, Michael Beerbaum, Dominik Baier, Christian Weinberger, Frederik Zysk, Hossam Elgabarty, Thomas D. Kühne, and Michael Tiemann. “Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn).” Advanced Materials Interfaces 11, no. 35 (2024): 2400476. https://doi.org/10.1002/admi.202400476.' ieee: 'M. Kloß et al., “Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn),” Advanced Materials Interfaces, vol. 11, no. 35, p. 2400476, 2024, doi: 10.1002/admi.202400476.' mla: 'Kloß, Marvin, et al. “Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn).” Advanced Materials Interfaces, vol. 11, no. 35, Wiley, 2024, p. 2400476, doi:10.1002/admi.202400476.' short: M. Kloß, M. Beerbaum, D. Baier, C. Weinberger, F. Zysk, H. Elgabarty, T.D. Kühne, M. Tiemann, Advanced Materials Interfaces 11 (2024) 2400476. date_created: 2024-09-06T07:07:17Z date_updated: 2025-01-10T14:23:51Z department: - _id: '35' - _id: '2' - _id: '307' doi: 10.1002/admi.202400476 intvolume: ' 11' issue: '35' language: - iso: eng main_file_link: - open_access: '1' oa: '1' page: '2400476' publication: Advanced Materials Interfaces publication_identifier: issn: - 2196-7350 - 2196-7350 publication_status: published publisher: Wiley quality_controlled: '1' status: public title: 'Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn)' type: journal_article user_id: '23547' volume: 11 year: '2024' ... --- _id: '56075' abstract: - lang: eng text: An isostructural series of FeII, FeIII, and Fe(IV)complexes [Fe(ImP)2]0/+/2+ utilizing the ImP 1,1′-(1,3-phenylene)-bis(3-methyl-1-imidazol-2-ylidene) ligand, combining N-heterocy-clic carbenes and cyclometalating functions, is presented. The strong donor motif stabilizes the high-valent Fe(IV) oxidation state yet keeps the FeII oxidation state accessible from the parent Fe(III)compound. Chemical oxidation of [Fe(ImP)2]+ yields stable [FeIV(ImP)2]2+. In contrast, [FeII(ImP)2]0, obtained by reduction,is highly sensitive toward oxygen. Exhaustive ground state characterization by single-crystal X-ray diffraction, 1H NMR,Mössbauer spectroscopy, temperature-dependent magnetic measurements, a combination of X-ray absorption near edge structureand valence-to-core, as well as core-to-core X-ray emission spectroscopy, complemented by detailed density functional theory (DFT) analysis, reveals that the three complexes[Fe(ImP)2]0/+/2+ can be unequivocally attributed to low-spin d6, d5, and d4 complexes. The excited state landscape of the Fe(II) and Fe(IV) complexes is characterized by short-lived 3MLCT and 3LMCT states, with lifetimes of 5.1 and 1.4 ps, respectively. In the FeII-compound, an energetically low-lying MC state leads to fast deactivation of the MLCT state. The distorted square-pyramidal state, where one carbene is dissociated, can not only relax into the ground state, but also into a singlet dissociated state. Its formation was investigated with time-dependent optical spectroscopy, while insights into its structure were gained by NMR spectroscopy. author: - first_name: Jakob full_name: Steube, Jakob id: '40342' last_name: Steube orcid: 0000-0003-3178-4429 - first_name: Lorena full_name: Fritsch, Lorena id: '44418' last_name: Fritsch - first_name: Ayla full_name: Kruse, Ayla last_name: Kruse - first_name: Olga S. full_name: Bokareva, Olga S. last_name: Bokareva - first_name: Serhiy full_name: Demeshko, Serhiy last_name: Demeshko - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Mohammad full_name: Alaraby, Mohammad last_name: Alaraby - first_name: Hans full_name: Egold, Hans id: '101' last_name: Egold - first_name: Bastian Johannes full_name: Bracht, Bastian Johannes id: '86707' last_name: Bracht - first_name: Lennart full_name: Schmitz, Lennart id: '53140' last_name: Schmitz - first_name: Stephan full_name: Hohloch, Stephan last_name: Hohloch - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Franc full_name: Meyer, Franc last_name: Meyer - first_name: Oliver full_name: Kühn, Oliver last_name: Kühn - first_name: Stefan full_name: Lochbrunner, Stefan last_name: Lochbrunner - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Steube J, Fritsch L, Kruse A, et al. Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States. Inorganic Chemistry. Published online 2024. doi:10.1021/acs.inorgchem.4c02576 apa: Steube, J., Fritsch, L., Kruse, A., Bokareva, O. S., Demeshko, S., Elgabarty, H., Schoch, R., Alaraby, M., Egold, H., Bracht, B. J., Schmitz, L., Hohloch, S., Kühne, T. D., Meyer, F., Kühn, O., Lochbrunner, S., & Bauer, M. (2024). Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States. Inorganic Chemistry. https://doi.org/10.1021/acs.inorgchem.4c02576 bibtex: '@article{Steube_Fritsch_Kruse_Bokareva_Demeshko_Elgabarty_Schoch_Alaraby_Egold_Bracht_et al._2024, title={Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States}, DOI={10.1021/acs.inorgchem.4c02576}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Steube, Jakob and Fritsch, Lorena and Kruse, Ayla and Bokareva, Olga S. and Demeshko, Serhiy and Elgabarty, Hossam and Schoch, Roland and Alaraby, Mohammad and Egold, Hans and Bracht, Bastian Johannes and et al.}, year={2024} }' chicago: Steube, Jakob, Lorena Fritsch, Ayla Kruse, Olga S. Bokareva, Serhiy Demeshko, Hossam Elgabarty, Roland Schoch, et al. “Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States.” Inorganic Chemistry, 2024. https://doi.org/10.1021/acs.inorgchem.4c02576. ieee: 'J. Steube et al., “Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States,” Inorganic Chemistry, 2024, doi: 10.1021/acs.inorgchem.4c02576.' mla: Steube, Jakob, et al. “Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States.” Inorganic Chemistry, American Chemical Society (ACS), 2024, doi:10.1021/acs.inorgchem.4c02576. short: J. Steube, L. Fritsch, A. Kruse, O.S. Bokareva, S. Demeshko, H. Elgabarty, R. Schoch, M. Alaraby, H. Egold, B.J. Bracht, L. Schmitz, S. Hohloch, T.D. Kühne, F. Meyer, O. Kühn, S. Lochbrunner, M. Bauer, Inorganic Chemistry (2024). date_created: 2024-09-05T11:34:20Z date_updated: 2025-08-15T12:17:35Z department: - _id: '306' doi: 10.1021/acs.inorgchem.4c02576 keyword: - Photo language: - iso: eng publication: Inorganic Chemistry publication_identifier: issn: - 0020-1669 - 1520-510X publication_status: published publisher: American Chemical Society (ACS) status: public title: Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States type: journal_article user_id: '48467' year: '2024' ... --- _id: '56074' abstract: - lang: eng text: Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light‐induced proton reduction systems. Developing competitive base metal dyads is mandatory for a more sustainable future. However, the electron transfer mechanisms from the photosensitizer to the proton reduction catalyst in base metal dyads remain so far unexplored. A Fe─Co dyad that exhibits photocatalytic H2 production activity is studied using femtosecond X‐ray emission spectroscopy, complemented by ultrafast optical spectroscopy and theoretical time‐dependent DFT calculations, to understand the electronic and structural dynamics after photoexcitation and during the subsequent charge transfer process from the Fe(II) photosensitizer to the cobaloxime catalyst. This novel approach enables the simultaneous measurement of the transient X‐ray emission at the iron and cobalt K‐edges in a two‐color experiment. With this methodology, the excited state dynamics are correlated to the electron transfer processes, and evidence of the Fe→Co electron transfer as an initial step of proton reduction activity is unraveled. author: - first_name: Michał full_name: Nowakowski, Michał id: '78878' last_name: Nowakowski orcid: 0000-0002-3734-7011 - first_name: Marina full_name: Huber‐Gedert, Marina last_name: Huber‐Gedert - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Aleksandr full_name: Kalinko, Aleksandr last_name: Kalinko - first_name: Jacek full_name: Kubicki, Jacek last_name: Kubicki - first_name: Ahmet full_name: Kertmen, Ahmet last_name: Kertmen - first_name: Natalia full_name: Lindner, Natalia last_name: Lindner - first_name: Dmitry full_name: Khakhulin, Dmitry last_name: Khakhulin - first_name: Frederico A. full_name: Lima, Frederico A. last_name: Lima - first_name: Tae‐Kyu full_name: Choi, Tae‐Kyu last_name: Choi - first_name: Mykola full_name: Biednov, Mykola last_name: Biednov - first_name: Lennart full_name: Schmitz, Lennart id: '53140' last_name: Schmitz - first_name: Natalia full_name: Piergies, Natalia last_name: Piergies - first_name: Peter full_name: Zalden, Peter last_name: Zalden - first_name: Katerina full_name: Kubicek, Katerina last_name: Kubicek - first_name: Angel full_name: Rodriguez‐Fernandez, Angel last_name: Rodriguez‐Fernandez - first_name: Mohammad Alaraby full_name: Salem, Mohammad Alaraby last_name: Salem - first_name: Sophie E. full_name: Canton, Sophie E. last_name: Canton - first_name: Christian full_name: Bressler, Christian last_name: Bressler - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Wojciech full_name: Gawelda, Wojciech last_name: Gawelda - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Nowakowski M, Huber‐Gedert M, Elgabarty H, et al. Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad. Advanced Science. Published online 2024. doi:10.1002/advs.202404348 apa: Nowakowski, M., Huber‐Gedert, M., Elgabarty, H., Kalinko, A., Kubicki, J., Kertmen, A., Lindner, N., Khakhulin, D., Lima, F. A., Choi, T., Biednov, M., Schmitz, L., Piergies, N., Zalden, P., Kubicek, K., Rodriguez‐Fernandez, A., Salem, M. A., Canton, S. E., Bressler, C., … Bauer, M. (2024). Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad. Advanced Science. https://doi.org/10.1002/advs.202404348 bibtex: '@article{Nowakowski_Huber‐Gedert_Elgabarty_Kalinko_Kubicki_Kertmen_Lindner_Khakhulin_Lima_Choi_et al._2024, title={Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad}, DOI={10.1002/advs.202404348}, journal={Advanced Science}, publisher={Wiley}, author={Nowakowski, Michał and Huber‐Gedert, Marina and Elgabarty, Hossam and Kalinko, Aleksandr and Kubicki, Jacek and Kertmen, Ahmet and Lindner, Natalia and Khakhulin, Dmitry and Lima, Frederico A. and Choi, Tae‐Kyu and et al.}, year={2024} }' chicago: Nowakowski, Michał, Marina Huber‐Gedert, Hossam Elgabarty, Aleksandr Kalinko, Jacek Kubicki, Ahmet Kertmen, Natalia Lindner, et al. “Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Advanced Science, 2024. https://doi.org/10.1002/advs.202404348. ieee: 'M. Nowakowski et al., “Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad,” Advanced Science, 2024, doi: 10.1002/advs.202404348.' mla: Nowakowski, Michał, et al. “Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Advanced Science, Wiley, 2024, doi:10.1002/advs.202404348. short: M. Nowakowski, M. Huber‐Gedert, H. Elgabarty, A. Kalinko, J. Kubicki, A. Kertmen, N. Lindner, D. Khakhulin, F.A. Lima, T. Choi, M. Biednov, L. Schmitz, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez‐Fernandez, M.A. Salem, S.E. Canton, C. Bressler, T.D. Kühne, W. Gawelda, M. Bauer, Advanced Science (2024). date_created: 2024-09-05T11:31:30Z date_updated: 2025-08-15T12:49:56Z department: - _id: '306' doi: 10.1002/advs.202404348 keyword: - Photo - Xray language: - iso: eng publication: Advanced Science publication_identifier: issn: - 2198-3844 - 2198-3844 publication_status: published publisher: Wiley status: public title: Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad type: journal_article user_id: '48467' year: '2024' ... --- _id: '45361' abstract: - lang: eng text: The non-orthogonal local submatrix method applied to electronic structure–based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed floating-point arithmetic when using 4400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original method that pushes the sustained fraction of the peak performance to about 80%. Example calculations are performed for SARS-CoV-2 spike proteins with up to 83 million atoms. article_number: '109434202311776' article_type: original author: - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications. Published online 2023. doi:10.1177/10943420231177631 apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Kühne, T., & Plessl, C. (2023). Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications, Article 109434202311776. https://doi.org/10.1177/10943420231177631 bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics}, DOI={10.1177/10943420231177631}, number={109434202311776}, journal={The International Journal of High Performance Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2023} }' chicago: Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas Kühne, and Christian Plessl. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 2023. https://doi.org/10.1177/10943420231177631. ieee: 'R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics,” The International Journal of High Performance Computing Applications, Art. no. 109434202311776, 2023, doi: 10.1177/10943420231177631.' mla: Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 109434202311776, SAGE Publications, 2023, doi:10.1177/10943420231177631. short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023). date_created: 2023-05-30T09:19:09Z date_updated: 2023-08-02T15:04:53Z department: - _id: '27' - _id: '518' doi: 10.1177/10943420231177631 keyword: - Hardware and Architecture - Theoretical Computer Science - Software language: - iso: eng main_file_link: - open_access: '1' url: https://journals.sagepub.com/doi/10.1177/10943420231177631 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: The International Journal of High Performance Computing Applications publication_identifier: issn: - 1094-3420 - 1741-2846 publication_status: published publisher: SAGE Publications quality_controlled: '1' status: public title: Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics type: journal_article user_id: '75963' year: '2023' ... --- _id: '40982' abstract: - lang: eng text: Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light induced proton reduction systems. For a more sustainable future, development of competitive base metal dyads is mandatory. However, the electron transfer mechanisms from the photosensitizer to the proton reduction catalyst in base metal dyads remain so far unexplored. We study a Fe-Co dyad that exhibits photocatalytic H2 production activity using femtosecond X-ray emission spectroscopy, complemented by ultrafast optical spectroscopy and theoretical time-dependent DFT calculations, to understand the electronic and structural dynamics after photoexcitation and during the subsequent charge transfer process from the FeII photosensitizer to the cobaloxime catalyst. Using this novel approach, the simultaneous measurement of the transient Kalpha X-ray emission at the iron and cobalt K-edges in a two-colour experiment is enabled making it possible to correlate the excited state dynamics to the electron transfer processes. The methodology, therefore, provides a clear and direct spectroscopic evidence of the Fe->Co electron transfer responsible for the proton reduction activity. author: - first_name: Michał full_name: Nowakowski, Michał id: '78878' last_name: Nowakowski orcid: 0000-0002-3734-7011 - first_name: Marina full_name: Huber-Gedert, Marina id: '38352' last_name: Huber-Gedert - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Jacek full_name: Kubicki, Jacek last_name: Kubicki - first_name: Ahmet full_name: Kertem, Ahmet last_name: Kertem - first_name: Natalia full_name: Lindner, Natalia last_name: Lindner - first_name: Dimitry full_name: Khakhulin, Dimitry last_name: Khakhulin - first_name: Frederico Alves full_name: Lima, Frederico Alves last_name: Lima - first_name: Tae-Kyu full_name: Choi, Tae-Kyu last_name: Choi - first_name: Mykola full_name: Biednov, Mykola last_name: Biednov - first_name: Natalia full_name: Piergies, Natalia last_name: Piergies - first_name: Peter full_name: Zalden, Peter last_name: Zalden - first_name: Katerina full_name: Kubicek, Katerina last_name: Kubicek - first_name: Angel full_name: Rodriguez-Fernandez, Angel last_name: Rodriguez-Fernandez - first_name: Mohammad Alaraby full_name: Salem, Mohammad Alaraby last_name: Salem - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Wojciech full_name: Gawelda, Wojciech last_name: Gawelda - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Nowakowski M, Huber-Gedert M, Elgabarty H, et al. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. arxiv. Published online 2023. apa: Nowakowski, M., Huber-Gedert, M., Elgabarty, H., Kubicki, J., Kertem, A., Lindner, N., Khakhulin, D., Lima, F. A., Choi, T.-K., Biednov, M., Piergies, N., Zalden, P., Kubicek, K., Rodriguez-Fernandez, A., Salem, M. A., Kühne, T., Gawelda, W., & Bauer, M. (2023). Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. In arxiv. bibtex: '@article{Nowakowski_Huber-Gedert_Elgabarty_Kubicki_Kertem_Lindner_Khakhulin_Lima_Choi_Biednov_et al._2023, title={Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad}, journal={arxiv}, author={Nowakowski, Michał and Huber-Gedert, Marina and Elgabarty, Hossam and Kubicki, Jacek and Kertem, Ahmet and Lindner, Natalia and Khakhulin, Dimitry and Lima, Frederico Alves and Choi, Tae-Kyu and Biednov, Mykola and et al.}, year={2023} }' chicago: Nowakowski, Michał, Marina Huber-Gedert, Hossam Elgabarty, Jacek Kubicki, Ahmet Kertem, Natalia Lindner, Dimitry Khakhulin, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023. ieee: M. Nowakowski et al., “Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad,” arxiv. 2023. mla: Nowakowski, Michał, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023. short: M. Nowakowski, M. Huber-Gedert, H. Elgabarty, J. Kubicki, A. Kertem, N. Lindner, D. Khakhulin, F.A. Lima, T.-K. Choi, M. Biednov, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez-Fernandez, M.A. Salem, T. Kühne, W. Gawelda, M. Bauer, Arxiv (2023). date_created: 2023-01-30T16:08:46Z date_updated: 2023-08-09T08:58:46Z department: - _id: '35' - _id: '306' language: - iso: eng publication: arxiv status: public title: Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad type: preprint user_id: '48467' year: '2023' ... --- _id: '34300' abstract: - lang: eng text: AbstractThe solvation of ions changes the physical, chemical and thermodynamic properties of water, and the microscopic origin of this behaviour is believed to be ion-induced perturbation of water’s hydrogen-bonding network. Here we provide microscopic insights into this process by monitoring the dissipation of energy in salt solutions using time-resolved terahertz–Raman spectroscopy. We resonantly drive the low-frequency rotational dynamics of water molecules using intense terahertz pulses and probe the Raman response of their intermolecular translational motions. We find that the intermolecular rotational-to-translational energy transfer is enhanced by highly charged cations and is drastically reduced by highly charged anions, scaling with the ion surface charge density and ion concentration. Our molecular dynamics simulations reveal that the water–water hydrogen-bond strength between the first and second solvation shells of cations increases, while it decreases around anions. The opposite effects of cations and anions on the intermolecular interactions of water resemble the effects of ions on the stabilization and denaturation of proteins. author: - first_name: Vasileios full_name: Balos, Vasileios last_name: Balos - first_name: Naveen Kumar full_name: Kaliannan, Naveen Kumar last_name: Kaliannan - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Martin full_name: Wolf, Martin last_name: Wolf - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Mohsen full_name: Sajadi, Mohsen last_name: Sajadi citation: ama: Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry. 2022;14(9):1031-1037. doi:10.1038/s41557-022-00977-2 apa: Balos, V., Kaliannan, N. K., Elgabarty, H., Wolf, M., Kühne, T., & Sajadi, M. (2022). Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry, 14(9), 1031–1037. https://doi.org/10.1038/s41557-022-00977-2 bibtex: '@article{Balos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title={Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water}, volume={14}, DOI={10.1038/s41557-022-00977-2}, number={9}, journal={Nature Chemistry}, publisher={Springer Science and Business Media LLC}, author={Balos, Vasileios and Kaliannan, Naveen Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2022}, pages={1031–1037} }' chicago: 'Balos, Vasileios, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. “Time-Resolved Terahertz–Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water.” Nature Chemistry 14, no. 9 (2022): 1031–37. https://doi.org/10.1038/s41557-022-00977-2.' ieee: 'V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and M. Sajadi, “Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water,” Nature Chemistry, vol. 14, no. 9, pp. 1031–1037, 2022, doi: 10.1038/s41557-022-00977-2.' mla: Balos, Vasileios, et al. “Time-Resolved Terahertz–Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water.” Nature Chemistry, vol. 14, no. 9, Springer Science and Business Media LLC, 2022, pp. 1031–37, doi:10.1038/s41557-022-00977-2. short: V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Nature Chemistry 14 (2022) 1031–1037. date_created: 2022-12-09T11:26:57Z date_updated: 2022-12-09T12:22:40Z doi: 10.1038/s41557-022-00977-2 intvolume: ' 14' issue: '9' keyword: - General Chemical Engineering - General Chemistry language: - iso: eng page: 1031-1037 publication: Nature Chemistry publication_identifier: issn: - 1755-4330 - 1755-4349 publication_status: published publisher: Springer Science and Business Media LLC status: public title: Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water type: journal_article user_id: '60250' volume: 14 year: '2022' ... --- _id: '33684' article_number: '102920' author: - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Alfio full_name: Lazzaro, Alfio last_name: Lazzaro - first_name: Hans full_name: Pabst, Hans last_name: Pabst - first_name: Stephan full_name: Mohr, Stephan last_name: Mohr - first_name: Jürg full_name: Hutter, Jürg last_name: Hutter - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing. 2022;111. doi:10.1016/j.parco.2022.102920 apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T., & Plessl, C. (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111, Article 102920. https://doi.org/10.1016/j.parco.2022.102920 bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et al._2022, title={Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms}, volume={111}, DOI={10.1016/j.parco.2022.102920}, number={102920}, journal={Parallel Computing}, publisher={Elsevier BV}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt, Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and Kühne, Thomas and et al.}, year={2022} }' chicago: Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920. ieee: 'R. Schade et al., “Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms,” Parallel Computing, vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.' mla: Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing, vol. 111, 102920, Elsevier BV, 2022, doi:10.1016/j.parco.2022.102920. short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022). date_created: 2022-10-11T08:17:02Z date_updated: 2023-08-02T15:03:55Z department: - _id: '613' - _id: '27' - _id: '518' doi: 10.1016/j.parco.2022.102920 intvolume: ' 111' keyword: - Artificial Intelligence - Computer Graphics and Computer-Aided Design - Computer Networks and Communications - Hardware and Architecture - Theoretical Computer Science - Software language: - iso: eng main_file_link: - open_access: '1' url: https://www.sciencedirect.com/science/article/pii/S0167819122000242 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Parallel Computing publication_identifier: issn: - 0167-8191 publication_status: published publisher: Elsevier BV quality_controlled: '1' status: public title: Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms type: journal_article user_id: '75963' volume: 111 year: '2022' ... --- _id: '33653' author: - first_name: Andrei full_name: Gurinov, Andrei last_name: Gurinov - first_name: Benedikt full_name: Sieland, Benedikt last_name: Sieland - first_name: Andrey full_name: Kuzhelev, Andrey last_name: Kuzhelev - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Thomas full_name: Prisner, Thomas last_name: Prisner - first_name: Jan full_name: Paradies, Jan id: '53339' last_name: Paradies orcid: 0000-0002-3698-668X - first_name: Marc full_name: Baldus, Marc last_name: Baldus - first_name: Konstantin L. full_name: Ivanov, Konstantin L. last_name: Ivanov - first_name: Svetlana full_name: Pylaeva, Svetlana id: '78888' last_name: Pylaeva citation: ama: Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215 apa: Gurinov, A., Sieland, B., Kuzhelev, A., Elgabarty, H., Kühne, T., Prisner, T., Paradies, J., Baldus, M., Ivanov, K. L., & Pylaeva, S. (2021). Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition, 60(28), 15371–15375. https://doi.org/10.1002/anie.202103215 bibtex: '@article{Gurinov_Sieland_Kuzhelev_Elgabarty_Kühne_Prisner_Paradies_Baldus_Ivanov_Pylaeva_2021, title={Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids}, volume={60}, DOI={10.1002/anie.202103215}, number={28}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Gurinov, Andrei and Sieland, Benedikt and Kuzhelev, Andrey and Elgabarty, Hossam and Kühne, Thomas and Prisner, Thomas and Paradies, Jan and Baldus, Marc and Ivanov, Konstantin L. and Pylaeva, Svetlana}, year={2021}, pages={15371–15375} }' chicago: 'Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, and Svetlana Pylaeva. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition 60, no. 28 (2021): 15371–75. https://doi.org/10.1002/anie.202103215.' ieee: 'A. Gurinov et al., “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids,” Angewandte Chemie International Edition, vol. 60, no. 28, pp. 15371–15375, 2021, doi: 10.1002/anie.202103215.' mla: Gurinov, Andrei, et al. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition, vol. 60, no. 28, Wiley, 2021, pp. 15371–75, doi:10.1002/anie.202103215. short: A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition 60 (2021) 15371–15375. date_created: 2022-10-10T08:20:45Z date_updated: 2022-12-09T12:19:12Z department: - _id: '613' doi: 10.1002/anie.202103215 intvolume: ' 60' issue: '28' keyword: - General Chemistry - Catalysis language: - iso: eng page: 15371-15375 publication: Angewandte Chemie International Edition publication_identifier: issn: - 1433-7851 - 1521-3773 publication_status: published publisher: Wiley status: public title: Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids type: journal_article user_id: '60250' volume: 60 year: '2021' ... --- _id: '33644' author: - first_name: Svetlana full_name: Pylaeva, Svetlana id: '78888' last_name: Pylaeva - first_name: Patrick full_name: Marx, Patrick last_name: Marx - first_name: Gurjot full_name: Singh, Gurjot last_name: Singh - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Michael full_name: Roemelt, Michael last_name: Roemelt - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 citation: ama: Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296 apa: Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., & Elgabarty, H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A, 125(3), 867–874. https://doi.org/10.1021/acs.jpca.0c11296 bibtex: '@article{Pylaeva_Marx_Singh_Kühne_Roemelt_Elgabarty_2021, title={Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}, volume={125}, DOI={10.1021/acs.jpca.0c11296}, 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} }' 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.” The Journal of Physical Chemistry A 125, no. 3 (2021): 867–74. https://doi.org/10.1021/acs.jpca.0c11296.' 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,” The Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi: 10.1021/acs.jpca.0c11296.' mla: Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A, vol. 125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:10.1021/acs.jpca.0c11296. short: S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874. date_created: 2022-10-10T08:10:52Z date_updated: 2022-10-10T08:11:18Z department: - _id: '613' doi: 10.1021/acs.jpca.0c11296 intvolume: ' 125' issue: '3' keyword: - Physical and Theoretical Chemistry language: - iso: eng page: 867-874 publication: The Journal of Physical Chemistry A publication_identifier: issn: - 1089-5639 - 1520-5215 publication_status: published publisher: American Chemical Society (ACS) status: public title: Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids type: journal_article user_id: '71051' volume: 125 year: '2021' ... --- _id: '33654' author: - first_name: Vasileios full_name: Balos, Vasileios last_name: Balos - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Martin full_name: Wolf, Martin last_name: Wolf - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Roland full_name: Netz, Roland last_name: Netz - first_name: Douwe Jan full_name: Bonthuis, Douwe Jan last_name: Bonthuis - first_name: Naveen full_name: Kaliannan, Naveen last_name: Kaliannan - first_name: Philip full_name: Loche, Philip last_name: Loche - first_name: Tobias full_name: Kampfrath, Tobias last_name: Kampfrath - first_name: Mohsen full_name: Sajadi, Mohsen last_name: Sajadi citation: ama: 'Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov AN, eds. Terahertz Emitters, Receivers, and Applications XII. SPIE; 2021. doi:10.1117/12.2594143' apa: Balos, V., Elgabarty, H., Wolf, M., Kühne, T., Netz, R., Bonthuis, D. J., Kaliannan, N., Loche, P., Kampfrath, T., & Sajadi, M. (2021). Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In M. Razeghi & A. N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII. SPIE. https://doi.org/10.1117/12.2594143 bibtex: '@inproceedings{Balos_Elgabarty_Wolf_Kühne_Netz_Bonthuis_Kaliannan_Loche_Kampfrath_Sajadi_2021, title={Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields}, DOI={10.1117/12.2594143}, booktitle={Terahertz Emitters, Receivers, and Applications XII}, publisher={SPIE}, author={Balos, Vasileios and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Netz, Roland and Bonthuis, Douwe Jan and Kaliannan, Naveen and Loche, Philip and Kampfrath, Tobias and Sajadi, Mohsen}, editor={Razeghi, Manijeh and Baranov, Alexei N.}, year={2021} }' chicago: Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz, Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” In Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021. https://doi.org/10.1117/12.2594143. ieee: 'V. Balos et al., “Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields,” in Terahertz Emitters, Receivers, and Applications XII, 2021, doi: 10.1117/12.2594143.' mla: Balos, Vasileios, et al. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov, SPIE, 2021, doi:10.1117/12.2594143. short: 'V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.' date_created: 2022-10-10T08:21:46Z date_updated: 2022-10-10T08:22:17Z department: - _id: '613' doi: 10.1117/12.2594143 editor: - first_name: Manijeh full_name: Razeghi, Manijeh last_name: Razeghi - first_name: Alexei N. full_name: Baranov, Alexei N. last_name: Baranov language: - iso: eng publication: Terahertz Emitters, Receivers, and Applications XII publication_status: published publisher: SPIE status: public title: Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields type: conference user_id: '71051' year: '2021' ... --- _id: '34302' abstract: - lang: eng text: Energy flow in the hydrogen bonding network of water is traced by resonant terahertz excitation and off-resonant optical probing. author: - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Tobias full_name: Kampfrath, Tobias last_name: Kampfrath - first_name: Douwe Jan full_name: Bonthuis, Douwe Jan last_name: Bonthuis - first_name: Vasileios full_name: Balos, Vasileios last_name: Balos - first_name: Naveen Kumar full_name: Kaliannan, Naveen Kumar last_name: Kaliannan - first_name: Philip full_name: Loche, Philip last_name: Loche - first_name: Roland R. full_name: Netz, Roland R. last_name: Netz - first_name: Martin full_name: Wolf, Martin last_name: Wolf - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Mohsen full_name: Sajadi, Mohsen last_name: Sajadi citation: ama: Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances. 2020;6(17). doi:10.1126/sciadv.aay7074 apa: Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P., Netz, R. R., Wolf, M., Kühne, T., & Sajadi, M. (2020). Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances, 6(17). https://doi.org/10.1126/sciadv.aay7074 bibtex: '@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_Kühne_Sajadi_2020, title={Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation}, volume={6}, DOI={10.1126/sciadv.aay7074}, number={17}, journal={Science Advances}, publisher={American Association for the Advancement of Science (AAAS)}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis, Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and Netz, Roland R. and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2020} }' chicago: Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020). https://doi.org/10.1126/sciadv.aay7074. ieee: 'H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020, doi: 10.1126/sciadv.aay7074.' mla: Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances, vol. 6, no. 17, American Association for the Advancement of Science (AAAS), 2020, doi:10.1126/sciadv.aay7074. short: H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T. Kühne, M. Sajadi, Science Advances 6 (2020). date_created: 2022-12-09T12:09:29Z date_updated: 2022-12-09T12:20:59Z doi: 10.1126/sciadv.aay7074 intvolume: ' 6' issue: '17' keyword: - Multidisciplinary language: - iso: eng publication: Science Advances publication_identifier: issn: - 2375-2548 publication_status: published publisher: American Association for the Advancement of Science (AAAS) status: public title: Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation type: journal_article user_id: '60250' volume: 6 year: '2020' ... --- _id: '34301' abstract: - lang: eng text: "

\r\n\t\t\t\t\t\tAb initio molecular dynamics simulations of ambient liquid water and energy decomposition analysis have recently shown that water molecules exhibit significant asymmetry between the strengths of the two donor and/or the two acceptor interactions.

" author: - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: 'Elgabarty H, Kühne T. Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics. 2020;22(19):10397-10411. doi:10.1039/c9cp06960g' apa: 'Elgabarty, H., & Kühne, T. (2020). Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics, 22(19), 10397–10411. https://doi.org/10.1039/c9cp06960g' bibtex: '@article{Elgabarty_Kühne_2020, title={Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences}, volume={22}, DOI={10.1039/c9cp06960g}, number={19}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Elgabarty, Hossam and Kühne, Thomas}, year={2020}, pages={10397–10411} }' chicago: 'Elgabarty, Hossam, and Thomas Kühne. “Tumbling with a Limp: Local Asymmetry in Water’s Hydrogen Bond Network and Its Consequences.” Physical Chemistry Chemical Physics 22, no. 19 (2020): 10397–411. https://doi.org/10.1039/c9cp06960g.' ieee: 'H. Elgabarty and T. Kühne, “Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences,” Physical Chemistry Chemical Physics, vol. 22, no. 19, pp. 10397–10411, 2020, doi: 10.1039/c9cp06960g.' mla: 'Elgabarty, Hossam, and Thomas Kühne. “Tumbling with a Limp: Local Asymmetry in Water’s Hydrogen Bond Network and Its Consequences.” Physical Chemistry Chemical Physics, vol. 22, no. 19, Royal Society of Chemistry (RSC), 2020, pp. 10397–411, doi:10.1039/c9cp06960g.' short: H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 22 (2020) 10397–10411. date_created: 2022-12-09T12:08:32Z date_updated: 2022-12-09T12:21:13Z doi: 10.1039/c9cp06960g intvolume: ' 22' issue: '19' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng page: 10397-10411 publication: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: 'Tumbling with a limp: local asymmetry in water''s hydrogen bond network and its consequences' type: journal_article user_id: '60250' volume: 22 year: '2020' ... --- _id: '34303' article_number: '10002' author: - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Naveen Kaliannan full_name: Kaliannan, Naveen Kaliannan last_name: Kaliannan - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5 apa: Elgabarty, H., Kaliannan, N. K., & Kühne, T. (2019). Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports, 9(1), Article 10002. https://doi.org/10.1038/s41598-019-46449-5 bibtex: '@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={10.1038/s41598-019-46449-5}, number={110002}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Kaliannan, Naveen Kaliannan and Kühne, Thomas}, year={2019} }' chicago: Elgabarty, Hossam, Naveen Kaliannan Kaliannan, and Thomas Kühne. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports 9, no. 1 (2019). https://doi.org/10.1038/s41598-019-46449-5. ieee: 'H. Elgabarty, N. K. Kaliannan, and T. Kühne, “Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, no. 1, Art. no. 10002, 2019, doi: 10.1038/s41598-019-46449-5.' mla: Elgabarty, Hossam, et al. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports, vol. 9, no. 1, 10002, Springer Science and Business Media LLC, 2019, doi:10.1038/s41598-019-46449-5. short: H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019). date_created: 2022-12-09T12:10:38Z date_updated: 2022-12-09T12:20:44Z doi: 10.1038/s41598-019-46449-5 intvolume: ' 9' issue: '1' keyword: - Multidisciplinary language: - iso: eng publication: Scientific Reports publication_identifier: issn: - 2045-2322 publication_status: published publisher: Springer Science and Business Media LLC status: public title: Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse type: journal_article user_id: '60250' volume: 9 year: '2019' ... --- _id: '34304' abstract: - lang: eng text:

Extensive molecular dynamics simulations reveal two distinct isoforms of the cyanobacteriochrome AnPixJg2 (in its Pr state) with different chromophore conformations, yielding implications for spectroscopic properties.

author: - first_name: Laura Katharina full_name: Scarbath-Evers, Laura Katharina last_name: Scarbath-Evers - first_name: Sascha full_name: Jähnigen, Sascha last_name: Jähnigen - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Chen full_name: Song, Chen last_name: Song - first_name: Rei full_name: Narikawa, Rei last_name: Narikawa - first_name: Jörg full_name: Matysik, Jörg last_name: Matysik - first_name: Daniel full_name: Sebastiani, Daniel last_name: Sebastiani citation: ama: Scarbath-Evers LK, Jähnigen S, Elgabarty H, et al. Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy. Physical Chemistry Chemical Physics. 2017;19(21):13882-13894. doi:10.1039/c7cp01218g apa: Scarbath-Evers, L. K., Jähnigen, S., Elgabarty, H., Song, C., Narikawa, R., Matysik, J., & Sebastiani, D. (2017). Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy. Physical Chemistry Chemical Physics, 19(21), 13882–13894. https://doi.org/10.1039/c7cp01218g bibtex: '@article{Scarbath-Evers_Jähnigen_Elgabarty_Song_Narikawa_Matysik_Sebastiani_2017, title={Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy}, volume={19}, DOI={10.1039/c7cp01218g}, number={21}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Scarbath-Evers, Laura Katharina and Jähnigen, Sascha and Elgabarty, Hossam and Song, Chen and Narikawa, Rei and Matysik, Jörg and Sebastiani, Daniel}, year={2017}, pages={13882–13894} }' chicago: 'Scarbath-Evers, Laura Katharina, Sascha Jähnigen, Hossam Elgabarty, Chen Song, Rei Narikawa, Jörg Matysik, and Daniel Sebastiani. “Structural Heterogeneity in a Parent Ground-State Structure of AnPixJg2 Revealed by Theory and Spectroscopy.” Physical Chemistry Chemical Physics 19, no. 21 (2017): 13882–94. https://doi.org/10.1039/c7cp01218g.' ieee: 'L. K. Scarbath-Evers et al., “Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy,” Physical Chemistry Chemical Physics, vol. 19, no. 21, pp. 13882–13894, 2017, doi: 10.1039/c7cp01218g.' mla: Scarbath-Evers, Laura Katharina, et al. “Structural Heterogeneity in a Parent Ground-State Structure of AnPixJg2 Revealed by Theory and Spectroscopy.” Physical Chemistry Chemical Physics, vol. 19, no. 21, Royal Society of Chemistry (RSC), 2017, pp. 13882–94, doi:10.1039/c7cp01218g. short: L.K. Scarbath-Evers, S. Jähnigen, H. Elgabarty, C. Song, R. Narikawa, J. Matysik, D. Sebastiani, Physical Chemistry Chemical Physics 19 (2017) 13882–13894. date_created: 2022-12-09T12:11:11Z date_updated: 2022-12-09T12:20:10Z doi: 10.1039/c7cp01218g intvolume: ' 19' issue: '21' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng page: 13882-13894 publication: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy type: journal_article user_id: '60250' volume: 19 year: '2017' ... --- _id: '34306' abstract: - lang: eng text:

The tautomeric equilibrium of 1-lithium-1,2,3-triazolate (1Li-TR) and 2-lithium-1,2,3-triazolate (2Li-TR) is studied by X-ray diffraction, NMR spectroscopy and molecular dynamics simulations.

author: - first_name: Martin full_name: Pulst, Martin last_name: Pulst - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Daniel full_name: Sebastiani, Daniel last_name: Sebastiani - first_name: Jörg full_name: Kressler, Jörg last_name: Kressler citation: ama: Pulst M, Elgabarty H, Sebastiani D, Kressler J. The annular tautomerism of lithium 1,2,3-triazolate. New Journal of Chemistry. 2017;41(4):1430-1435. doi:10.1039/c6nj03732a apa: Pulst, M., Elgabarty, H., Sebastiani, D., & Kressler, J. (2017). The annular tautomerism of lithium 1,2,3-triazolate. New Journal of Chemistry, 41(4), 1430–1435. https://doi.org/10.1039/c6nj03732a bibtex: '@article{Pulst_Elgabarty_Sebastiani_Kressler_2017, title={The annular tautomerism of lithium 1,2,3-triazolate}, volume={41}, DOI={10.1039/c6nj03732a}, number={4}, journal={New Journal of Chemistry}, publisher={Royal Society of Chemistry (RSC)}, author={Pulst, Martin and Elgabarty, Hossam and Sebastiani, Daniel and Kressler, Jörg}, year={2017}, pages={1430–1435} }' chicago: 'Pulst, Martin, Hossam Elgabarty, Daniel Sebastiani, and Jörg Kressler. “The Annular Tautomerism of Lithium 1,2,3-Triazolate.” New Journal of Chemistry 41, no. 4 (2017): 1430–35. https://doi.org/10.1039/c6nj03732a.' ieee: 'M. Pulst, H. Elgabarty, D. Sebastiani, and J. Kressler, “The annular tautomerism of lithium 1,2,3-triazolate,” New Journal of Chemistry, vol. 41, no. 4, pp. 1430–1435, 2017, doi: 10.1039/c6nj03732a.' mla: Pulst, Martin, et al. “The Annular Tautomerism of Lithium 1,2,3-Triazolate.” New Journal of Chemistry, vol. 41, no. 4, Royal Society of Chemistry (RSC), 2017, pp. 1430–35, doi:10.1039/c6nj03732a. short: M. Pulst, H. Elgabarty, D. Sebastiani, J. Kressler, New Journal of Chemistry 41 (2017) 1430–1435. date_created: 2022-12-09T12:11:45Z date_updated: 2022-12-09T12:21:23Z doi: 10.1039/c6nj03732a intvolume: ' 41' issue: '4' keyword: - Materials Chemistry - General Chemistry - Catalysis language: - iso: eng page: 1430-1435 publication: New Journal of Chemistry publication_identifier: issn: - 1144-0546 - 1369-9261 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: The annular tautomerism of lithium 1,2,3-triazolate type: journal_article user_id: '60250' volume: 41 year: '2017' ... --- _id: '34305' author: - first_name: Svetlana full_name: Pylaeva, Svetlana id: '78888' last_name: Pylaeva - first_name: Konstantin L. full_name: Ivanov, Konstantin L. last_name: Ivanov - first_name: Marc full_name: Baldus, Marc last_name: Baldus - first_name: Daniel full_name: Sebastiani, Daniel last_name: Sebastiani - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 citation: ama: Pylaeva S, Ivanov KL, Baldus M, Sebastiani D, Elgabarty H. Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids. The Journal of Physical Chemistry Letters. 2017;8(10):2137-2142. doi:10.1021/acs.jpclett.7b00561 apa: Pylaeva, S., Ivanov, K. L., Baldus, M., Sebastiani, D., & Elgabarty, H. (2017). Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids. The Journal of Physical Chemistry Letters, 8(10), 2137–2142. https://doi.org/10.1021/acs.jpclett.7b00561 bibtex: '@article{Pylaeva_Ivanov_Baldus_Sebastiani_Elgabarty_2017, title={Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids}, volume={8}, DOI={10.1021/acs.jpclett.7b00561}, number={10}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Pylaeva, Svetlana and Ivanov, Konstantin L. and Baldus, Marc and Sebastiani, Daniel and Elgabarty, Hossam}, year={2017}, pages={2137–2142} }' chicago: 'Pylaeva, Svetlana, Konstantin L. Ivanov, Marc Baldus, Daniel Sebastiani, and Hossam Elgabarty. “Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids.” The Journal of Physical Chemistry Letters 8, no. 10 (2017): 2137–42. https://doi.org/10.1021/acs.jpclett.7b00561.' ieee: 'S. Pylaeva, K. L. Ivanov, M. Baldus, D. Sebastiani, and H. Elgabarty, “Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids,” The Journal of Physical Chemistry Letters, vol. 8, no. 10, pp. 2137–2142, 2017, doi: 10.1021/acs.jpclett.7b00561.' mla: Pylaeva, Svetlana, et al. “Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids.” The Journal of Physical Chemistry Letters, vol. 8, no. 10, American Chemical Society (ACS), 2017, pp. 2137–42, doi:10.1021/acs.jpclett.7b00561. short: S. Pylaeva, K.L. Ivanov, M. Baldus, D. Sebastiani, H. Elgabarty, The Journal of Physical Chemistry Letters 8 (2017) 2137–2142. date_created: 2022-12-09T12:11:35Z date_updated: 2022-12-09T12:21:50Z doi: 10.1021/acs.jpclett.7b00561 intvolume: ' 8' issue: '10' keyword: - General Materials Science - Physical and Theoretical Chemistry language: - iso: eng page: 2137-2142 publication: The Journal of Physical Chemistry Letters publication_identifier: issn: - 1948-7185 - 1948-7185 publication_status: published publisher: American Chemical Society (ACS) status: public title: Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids type: journal_article user_id: '60250' volume: 8 year: '2017' ... --- _id: '34307' abstract: - lang: eng text:

“On-the-fly” coupled cluster-based path-integral molecular dynamics simulations predict that the effective potential of the protonated water–dimer has a single-well only.

author: - first_name: Thomas full_name: Spura, Thomas last_name: Spura - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: 'Spura T, Elgabarty H, Kühne T. “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics. 2015;17(22):14355-14359. doi:10.1039/c4cp05192k' apa: 'Spura, T., Elgabarty, H., & Kühne, T. (2015). “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics, 17(22), 14355–14359. https://doi.org/10.1039/c4cp05192k' bibtex: '@article{Spura_Elgabarty_Kühne_2015, title={“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer}, volume={17}, DOI={10.1039/c4cp05192k}, number={22}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Spura, Thomas and Elgabarty, Hossam and Kühne, Thomas}, year={2015}, pages={14355–14359} }' chicago: 'Spura, Thomas, Hossam Elgabarty, and Thomas Kühne. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.” Physical Chemistry Chemical Physics 17, no. 22 (2015): 14355–59. https://doi.org/10.1039/c4cp05192k.' ieee: 'T. Spura, H. Elgabarty, and T. Kühne, “‘On-the-fly’ coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer,” Physical Chemistry Chemical Physics, vol. 17, no. 22, pp. 14355–14359, 2015, doi: 10.1039/c4cp05192k.' mla: 'Spura, Thomas, et al. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.” Physical Chemistry Chemical Physics, vol. 17, no. 22, Royal Society of Chemistry (RSC), 2015, pp. 14355–59, doi:10.1039/c4cp05192k.' short: T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359. date_created: 2022-12-09T12:12:11Z date_updated: 2022-12-09T12:19:55Z doi: 10.1039/c4cp05192k intvolume: ' 17' issue: '22' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng page: 14355-14359 publication: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: '“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer' type: journal_article user_id: '60250' volume: 17 year: '2015' ... --- _id: '34309' author: - first_name: Jan full_name: Kessler, Jan last_name: Kessler - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Thomas full_name: Spura, Thomas last_name: Spura - first_name: Kristof full_name: Karhan, Kristof last_name: Karhan - first_name: Pouya full_name: Partovi-Azar, Pouya last_name: Partovi-Azar - first_name: Ali A. full_name: Hassanali, Ali A. last_name: Hassanali - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Kessler J, Elgabarty H, Spura T, et al. Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry B. 2015;119(31):10079-10086. doi:10.1021/acs.jpcb.5b04185 apa: Kessler, J., Elgabarty, H., Spura, T., Karhan, K., Partovi-Azar, P., Hassanali, A. A., & Kühne, T. (2015). Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry B, 119(31), 10079–10086. https://doi.org/10.1021/acs.jpcb.5b04185 bibtex: '@article{Kessler_Elgabarty_Spura_Karhan_Partovi-Azar_Hassanali_Kühne_2015, title={Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations}, volume={119}, DOI={10.1021/acs.jpcb.5b04185}, number={31}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Kessler, Jan and Elgabarty, Hossam and Spura, Thomas and Karhan, Kristof and Partovi-Azar, Pouya and Hassanali, Ali A. and Kühne, Thomas}, year={2015}, pages={10079–10086} }' chicago: 'Kessler, Jan, Hossam Elgabarty, Thomas Spura, Kristof Karhan, Pouya Partovi-Azar, Ali A. Hassanali, and Thomas Kühne. “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.” The Journal of Physical Chemistry B 119, no. 31 (2015): 10079–86. https://doi.org/10.1021/acs.jpcb.5b04185.' ieee: 'J. Kessler et al., “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations,” The Journal of Physical Chemistry B, vol. 119, no. 31, pp. 10079–10086, 2015, doi: 10.1021/acs.jpcb.5b04185.' mla: Kessler, Jan, et al. “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.” The Journal of Physical Chemistry B, vol. 119, no. 31, American Chemical Society (ACS), 2015, pp. 10079–86, doi:10.1021/acs.jpcb.5b04185. short: J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A.A. Hassanali, T. Kühne, The Journal of Physical Chemistry B 119 (2015) 10079–10086. date_created: 2022-12-09T12:15:34Z date_updated: 2022-12-09T12:18:31Z doi: 10.1021/acs.jpcb.5b04185 intvolume: ' 119' issue: '31' keyword: - Materials Chemistry - Surfaces - Coatings and Films - Physical and Theoretical Chemistry language: - iso: eng page: 10079-10086 publication: The Journal of Physical Chemistry B publication_identifier: issn: - 1520-6106 - 1520-5207 publication_status: published publisher: American Chemical Society (ACS) status: public title: Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations type: journal_article user_id: '60250' volume: 119 year: '2015' ... --- _id: '34308' author: - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: P. full_name: Partovi-Azar, P. last_name: Partovi-Azar - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 citation: ama: Kühne T, Partovi-Azar P, Elgabarty H. Ab-initio-Moleküldynamik. Nachrichten aus der Chemie. 2015;63(3):327-335. doi:10.1002/nadc.201590095 apa: Kühne, T., Partovi-Azar, P., & Elgabarty, H. (2015). Ab-initio-Moleküldynamik. Nachrichten aus der Chemie, 63(3), 327–335. https://doi.org/10.1002/nadc.201590095 bibtex: '@article{Kühne_Partovi-Azar_Elgabarty_2015, title={Ab-initio-Moleküldynamik}, volume={63}, DOI={10.1002/nadc.201590095}, number={3}, journal={Nachrichten aus der Chemie}, publisher={Wiley}, author={Kühne, Thomas and Partovi-Azar, P. and Elgabarty, Hossam}, year={2015}, pages={327–335} }' chicago: 'Kühne, Thomas, P. Partovi-Azar, and Hossam Elgabarty. “Ab-initio-Moleküldynamik.” Nachrichten aus der Chemie 63, no. 3 (2015): 327–35. https://doi.org/10.1002/nadc.201590095.' ieee: 'T. Kühne, P. Partovi-Azar, and H. Elgabarty, “Ab-initio-Moleküldynamik,” Nachrichten aus der Chemie, vol. 63, no. 3, pp. 327–335, 2015, doi: 10.1002/nadc.201590095.' mla: Kühne, Thomas, et al. “Ab-initio-Moleküldynamik.” Nachrichten aus der Chemie, vol. 63, no. 3, Wiley, 2015, pp. 327–35, doi:10.1002/nadc.201590095. short: T. Kühne, P. Partovi-Azar, H. Elgabarty, Nachrichten aus der Chemie 63 (2015) 327–335. date_created: 2022-12-09T12:13:36Z date_updated: 2022-12-09T12:18:16Z doi: 10.1002/nadc.201590095 intvolume: ' 63' issue: '3' keyword: - General Chemical Engineering - General Chemistry language: - iso: ger page: 327-335 publication: Nachrichten aus der Chemie publication_identifier: issn: - 1439-9598 publication_status: published publisher: Wiley status: public title: Ab-initio-Moleküldynamik type: journal_article user_id: '60250' volume: 63 year: '2015' ...