--- _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: '62034' 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.' article_number: '132501' author: - first_name: Abylay full_name: Katbashev, Abylay last_name: Katbashev - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-5397 - first_name: Michael full_name: Laß, Michael id: '24135' last_name: Laß orcid: 0000-0002-5708-7632 - first_name: Marcel full_name: Müller, Marcel last_name: Müller - first_name: Stefan full_name: Grimme, Stefan last_name: Grimme - first_name: Andreas full_name: Hansen, Andreas last_name: Hansen - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Katbashev A, Schade R, Laß M, et al. Submatrix and GPU-accelerated implementation of density matrix tight-binding. The Journal of Chemical Physics. 2025;163(13). doi:10.1063/5.0271379 apa: Katbashev, A., Schade, R., Laß, M., Müller, M., Grimme, S., Hansen, A., & Kühne, T. (2025). Submatrix and GPU-accelerated implementation of density matrix tight-binding. The Journal of Chemical Physics, 163(13), Article 132501. https://doi.org/10.1063/5.0271379 bibtex: '@article{Katbashev_Schade_Laß_Müller_Grimme_Hansen_Kühne_2025, title={Submatrix and GPU-accelerated implementation of density matrix tight-binding}, volume={163}, DOI={10.1063/5.0271379}, 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} }' 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.” The Journal of Chemical Physics 163, no. 13 (2025). https://doi.org/10.1063/5.0271379. ieee: 'A. Katbashev et al., “Submatrix and GPU-accelerated implementation of density matrix tight-binding,” The Journal of Chemical Physics, vol. 163, no. 13, Art. no. 132501, 2025, doi: 10.1063/5.0271379.' mla: Katbashev, Abylay, et al. “Submatrix and GPU-Accelerated Implementation of Density Matrix Tight-Binding.” The Journal of Chemical Physics, vol. 163, no. 13, 132501, AIP Publishing, 2025, doi:10.1063/5.0271379. short: A. Katbashev, R. Schade, M. Laß, M. Müller, S. Grimme, A. Hansen, T. Kühne, The Journal of Chemical Physics 163 (2025). date_created: 2025-11-01T00:41:50Z date_updated: 2025-11-01T00:43:19Z department: - _id: '27' doi: 10.1063/5.0271379 intvolume: ' 163' issue: '13' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Chemical Physics publication_identifier: issn: - 0021-9606 - 1089-7690 publication_status: published publisher: AIP Publishing status: public title: Submatrix and GPU-accelerated implementation of density matrix tight-binding type: journal_article user_id: '75963' volume: 163 year: '2025' ... --- _id: '43228' abstract: - lang: eng text: "The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical simulations, several trillions of ERIs may have to be\r\ncomputed for every time step.\r\nIn this work, we investigate FPGAs as accelerators for the ERI computation. We use template parameters, here within the Intel oneAPI tool flow, to create customized designs for 256 different ERI quartet classes, based on their orbitals. To maximize data reuse, all intermediates are buffered in FPGA on-chip memory with customized layout. The pre-calculation of intermediates also helps to overcome data dependencies caused by multi-dimensional recurrence\r\nrelations. The involved loop structures are partially or even fully unrolled for high throughput of FPGA kernels. Furthermore, a lossy compression algorithm utilizing arbitrary bitwidth integers is integrated in the FPGA kernels. To our\r\nbest knowledge, this is the first work on ERI computation on FPGAs that supports more than just the single most basic quartet class. Also, the integration of ERI computation and compression it a novelty that is not even covered by CPU or GPU libraries so far.\r\nOur evaluation shows that using 16-bit integer for the ERI compression, the fastest FPGA kernels exceed the performance of 10 GERIS ($10 \\times 10^9$ ERIs per second) on one Intel Stratix 10 GX 2800 FPGA, with maximum absolute errors around $10^{-7}$ - $10^{-5}$ Hartree. The measured throughput can be accurately explained by a performance model. The FPGA kernels deployed on 2 FPGAs outperform similar computations using the widely used libint reference on a two-socket server with 40 Xeon Gold 6148 CPU cores of the same process technology by factors up to 6.0x and on a new two-socket server with 128 EPYC 7713 CPU cores by up to 1.9x." author: - first_name: Xin full_name: Wu, Xin id: '77439' last_name: Wu - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - 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: 'Wu X, Kenter T, Schade R, Kühne T, Plessl C. Computing and Compressing Electron Repulsion Integrals on FPGAs. In: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM). ; 2023:162-173. doi:10.1109/FCCM57271.2023.00026' apa: Wu, X., Kenter, T., Schade, R., Kühne, T., & Plessl, C. (2023). Computing and Compressing Electron Repulsion Integrals on FPGAs. 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 162–173. https://doi.org/10.1109/FCCM57271.2023.00026 bibtex: '@inproceedings{Wu_Kenter_Schade_Kühne_Plessl_2023, title={Computing and Compressing Electron Repulsion Integrals on FPGAs}, DOI={10.1109/FCCM57271.2023.00026}, booktitle={2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)}, author={Wu, Xin and Kenter, Tobias and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2023}, pages={162–173} }' chicago: Wu, Xin, Tobias Kenter, Robert Schade, Thomas Kühne, and Christian Plessl. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” In 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 162–73, 2023. https://doi.org/10.1109/FCCM57271.2023.00026. ieee: 'X. Wu, T. Kenter, R. Schade, T. Kühne, and C. Plessl, “Computing and Compressing Electron Repulsion Integrals on FPGAs,” in 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–173, doi: 10.1109/FCCM57271.2023.00026.' mla: Wu, Xin, et al. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–73, doi:10.1109/FCCM57271.2023.00026. short: 'X. Wu, T. Kenter, R. Schade, T. Kühne, C. Plessl, in: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–173.' date_created: 2023-03-30T11:15:40Z date_updated: 2023-08-02T15:05:42Z department: - _id: '27' - _id: '518' doi: 10.1109/FCCM57271.2023.00026 external_id: arxiv: - '2303.13632' language: - iso: eng main_file_link: - url: https://ieeexplore.ieee.org/document/10171537 page: 162-173 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM) quality_controlled: '1' status: public title: Computing and Compressing Electron Repulsion Integrals on FPGAs type: conference user_id: '75963' year: '2023' ... --- _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: '33679' article_number: '085409' author: - first_name: Ruiming full_name: Zhang, Ruiming last_name: Zhang - first_name: Wei full_name: Ruan, Wei last_name: Ruan - first_name: Junyao full_name: Yu, Junyao last_name: Yu - first_name: Libo full_name: Gao, Libo last_name: Gao - first_name: Helmuth full_name: Berger, Helmuth last_name: Berger - first_name: László full_name: Forró, László last_name: Forró - first_name: Kenji full_name: Watanabe, Kenji last_name: Watanabe - first_name: Takashi full_name: Taniguchi, Takashi last_name: Taniguchi - first_name: Ahmad full_name: Ranjbar, Ahmad last_name: Ranjbar - first_name: Rodion V. full_name: Belosludov, Rodion V. last_name: Belosludov - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Mohammad Saeed full_name: Bahramy, Mohammad Saeed last_name: Bahramy - first_name: Xiaoxiang full_name: Xi, Xiaoxiang last_name: Xi citation: ama: Zhang R, Ruan W, Yu J, et al. Second-harmonic generation in atomically thin <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions. Physical Review B. 2022;105(8). doi:10.1103/physrevb.105.085409 apa: Zhang, R., Ruan, W., Yu, J., Gao, L., Berger, H., Forró, L., Watanabe, K., Taniguchi, T., Ranjbar, A., Belosludov, R. V., Kühne, T., Bahramy, M. S., & Xi, X. (2022). Second-harmonic generation in atomically thin <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions. Physical Review B, 105(8), Article 085409. https://doi.org/10.1103/physrevb.105.085409 bibtex: '@article{Zhang_Ruan_Yu_Gao_Berger_Forró_Watanabe_Taniguchi_Ranjbar_Belosludov_et al._2022, title={Second-harmonic generation in atomically thin <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions}, volume={105}, DOI={10.1103/physrevb.105.085409}, number={8085409}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Zhang, Ruiming and Ruan, Wei and Yu, Junyao and Gao, Libo and Berger, Helmuth and Forró, László and Watanabe, Kenji and Taniguchi, Takashi and Ranjbar, Ahmad and Belosludov, Rodion V. and et al.}, year={2022} }' chicago: Zhang, Ruiming, Wei Ruan, Junyao Yu, Libo Gao, Helmuth Berger, László Forró, Kenji Watanabe, et al. “Second-Harmonic Generation in Atomically Thin <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mn>1</Mml:Mn><mml:Mi>T</Mml:Mi><mml:Mtext>−</Mml:Mtext><mml:Mi>Ti</Mml:Mi><mml:Msub><mml:Mrow><mml:Mi>Se</Mml:Mi></Mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Msub></Mml:Math> and Its Possible Origin from Charge Density Wave Transitions.” Physical Review B 105, no. 8 (2022). https://doi.org/10.1103/physrevb.105.085409. ieee: 'R. Zhang et al., “Second-harmonic generation in atomically thin <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions,” Physical Review B, vol. 105, no. 8, Art. no. 085409, 2022, doi: 10.1103/physrevb.105.085409.' mla: Zhang, Ruiming, et al. “Second-Harmonic Generation in Atomically Thin <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mn>1</Mml:Mn><mml:Mi>T</Mml:Mi><mml:Mtext>−</Mml:Mtext><mml:Mi>Ti</Mml:Mi><mml:Msub><mml:Mrow><mml:Mi>Se</Mml:Mi></Mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Msub></Mml:Math> and Its Possible Origin from Charge Density Wave Transitions.” Physical Review B, vol. 105, no. 8, 085409, American Physical Society (APS), 2022, doi:10.1103/physrevb.105.085409. short: R. Zhang, W. Ruan, J. Yu, L. Gao, H. Berger, L. Forró, K. Watanabe, T. Taniguchi, A. Ranjbar, R.V. Belosludov, T. Kühne, M.S. Bahramy, X. Xi, Physical Review B 105 (2022). date_created: 2022-10-11T08:12:23Z date_updated: 2022-10-11T08:12:43Z department: - _id: '613' doi: 10.1103/physrevb.105.085409 intvolume: ' 105' issue: '8' language: - iso: eng publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published publisher: American Physical Society (APS) status: public title: Second-harmonic generation in atomically thin 1T−TiSe2 and its possible origin from charge density wave transitions type: journal_article user_id: '71051' volume: 105 year: '2022' ... --- _id: '33682' article_number: '2110930' author: - first_name: Mohammad full_name: Khazaei, Mohammad last_name: Khazaei - first_name: Ahmad full_name: Ranjbar, Ahmad last_name: Ranjbar - first_name: Yoon‐Gu full_name: Kang, Yoon‐Gu last_name: Kang - first_name: Yunye full_name: Liang, Yunye last_name: Liang - first_name: Rasoul full_name: Khaledialidusti, Rasoul last_name: Khaledialidusti - first_name: Soungmin full_name: Bae, Soungmin last_name: Bae - first_name: Hannes full_name: Raebiger, Hannes last_name: Raebiger - first_name: Vei full_name: Wang, Vei last_name: Wang - first_name: Myung Joon full_name: Han, Myung Joon last_name: Han - first_name: Hiroshi full_name: Mizoguchi, Hiroshi last_name: Mizoguchi - first_name: Mohammad S. full_name: Bahramy, Mohammad S. last_name: Bahramy - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Rodion V. full_name: Belosludov, Rodion V. last_name: Belosludov - first_name: Kaoru full_name: Ohno, Kaoru last_name: Ohno - first_name: Hideo full_name: Hosono, Hideo last_name: Hosono citation: ama: 'Khazaei M, Ranjbar A, Kang Y, et al. Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. Advanced Functional Materials. 2022;32(20). doi:10.1002/adfm.202110930' apa: 'Khazaei, M., Ranjbar, A., Kang, Y., Liang, Y., Khaledialidusti, R., Bae, S., Raebiger, H., Wang, V., Han, M. J., Mizoguchi, H., Bahramy, M. S., Kühne, T., Belosludov, R. V., Ohno, K., & Hosono, H. (2022). Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. Advanced Functional Materials, 32(20), Article 2110930. https://doi.org/10.1002/adfm.202110930' bibtex: '@article{Khazaei_Ranjbar_Kang_Liang_Khaledialidusti_Bae_Raebiger_Wang_Han_Mizoguchi_et al._2022, title={Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators}, volume={32}, DOI={10.1002/adfm.202110930}, number={202110930}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Khazaei, Mohammad and Ranjbar, Ahmad and Kang, Yoon‐Gu and Liang, Yunye and Khaledialidusti, Rasoul and Bae, Soungmin and Raebiger, Hannes and Wang, Vei and Han, Myung Joon and Mizoguchi, Hiroshi and et al.}, year={2022} }' chicago: 'Khazaei, Mohammad, Ahmad Ranjbar, Yoon‐Gu Kang, Yunye Liang, Rasoul Khaledialidusti, Soungmin Bae, Hannes Raebiger, et al. “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators.” Advanced Functional Materials 32, no. 20 (2022). https://doi.org/10.1002/adfm.202110930.' ieee: 'M. Khazaei et al., “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators,” Advanced Functional Materials, vol. 32, no. 20, Art. no. 2110930, 2022, doi: 10.1002/adfm.202110930.' mla: 'Khazaei, Mohammad, et al. “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators.” Advanced Functional Materials, vol. 32, no. 20, 2110930, Wiley, 2022, doi:10.1002/adfm.202110930.' short: M. Khazaei, A. Ranjbar, Y. Kang, Y. Liang, R. Khaledialidusti, S. Bae, H. Raebiger, V. Wang, M.J. Han, H. Mizoguchi, M.S. Bahramy, T. Kühne, R.V. Belosludov, K. Ohno, H. Hosono, Advanced Functional Materials 32 (2022). date_created: 2022-10-11T08:15:11Z date_updated: 2022-10-11T08:15:28Z department: - _id: '613' doi: 10.1002/adfm.202110930 intvolume: ' 32' issue: '20' keyword: - Electrochemistry - Condensed Matter Physics - Biomaterials - Electronic - Optical and Magnetic Materials language: - iso: eng publication: Advanced Functional Materials publication_identifier: issn: - 1616-301X - 1616-3028 publication_status: published publisher: Wiley status: public title: 'Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators' type: journal_article user_id: '71051' volume: 32 year: '2022' ... --- _id: '33676' author: - first_name: Bertram full_name: Schulze Lammers, Bertram last_name: Schulze Lammers - first_name: Nieves full_name: López-Salas, Nieves last_name: López-Salas - first_name: Julya full_name: Stein Siena, Julya last_name: Stein Siena - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Damla full_name: Yesilpinar, Damla last_name: Yesilpinar - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Harald full_name: Fuchs, Harald last_name: Fuchs - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Harry full_name: Mönig, Harry last_name: Mönig citation: ama: Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano. 2022;16(9):14284-14296. doi:10.1021/acsnano.2c04439 apa: Schulze Lammers, B., López-Salas, N., Stein Siena, J., Mirhosseini, H., Yesilpinar, D., Heske, J. J., Kühne, T., Fuchs, H., Antonietti, M., & Mönig, H. (2022). Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano, 16(9), 14284–14296. https://doi.org/10.1021/acsnano.2c04439 bibtex: '@article{Schulze Lammers_López-Salas_Stein Siena_Mirhosseini_Yesilpinar_Heske_Kühne_Fuchs_Antonietti_Mönig_2022, title={Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks}, volume={16}, DOI={10.1021/acsnano.2c04439}, number={9}, journal={ACS Nano}, publisher={American Chemical Society (ACS)}, author={Schulze Lammers, Bertram and López-Salas, Nieves and Stein Siena, Julya and Mirhosseini, Hossein and Yesilpinar, Damla and Heske, Julian Joachim and Kühne, Thomas and Fuchs, Harald and Antonietti, Markus and Mönig, Harry}, year={2022}, pages={14284–14296} }' chicago: 'Schulze Lammers, Bertram, Nieves López-Salas, Julya Stein Siena, Hossein Mirhosseini, Damla Yesilpinar, Julian Joachim Heske, Thomas Kühne, Harald Fuchs, Markus Antonietti, and Harry Mönig. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS Nano 16, no. 9 (2022): 14284–96. https://doi.org/10.1021/acsnano.2c04439.' ieee: 'B. Schulze Lammers et al., “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,” ACS Nano, vol. 16, no. 9, pp. 14284–14296, 2022, doi: 10.1021/acsnano.2c04439.' mla: Schulze Lammers, Bertram, et al. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS Nano, vol. 16, no. 9, American Chemical Society (ACS), 2022, pp. 14284–96, doi:10.1021/acsnano.2c04439. short: B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar, J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296. date_created: 2022-10-11T08:09:28Z date_updated: 2022-10-11T08:09:52Z department: - _id: '613' doi: 10.1021/acsnano.2c04439 intvolume: ' 16' issue: '9' keyword: - General Physics and Astronomy - General Engineering - General Materials Science language: - iso: eng page: 14284-14296 publication: ACS Nano publication_identifier: issn: - 1936-0851 - 1936-086X publication_status: published publisher: American Chemical Society (ACS) status: public title: Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks type: journal_article user_id: '71051' volume: 16 year: '2022' ... --- _id: '33678' abstract: - lang: eng text: 'Accelerated chemistry at the interface with water has received increasing attention. The mechanisms behind the enhanced reactivity On-Water are not yet clear. In this work we use a Langevin scheme in the spirit of second generation Car-Parrinello to accelerate the second-order density functional Tight-Binding (DFTB2) method in order to investigate the free energy of two Diels-Alder reaction On-Water: the cycloaddition between cyclopentadiene and ethyl cinnamate or thionocinnamate. The only difference between the reactants is the substitution of a carbonyl oxygen for a thiocarbonyl sulfur, making possible the distinction between them as strong and weak hydrogen-bond acceptors. We find a different mechanism for the reaction during the transition states and uncover the role of hydrogen bonds along with the reaction path. Our results suggest that acceleration of Diels-Alder reactions do not arise from an increased number of hydrogen bonds at the transition state and charge transfer plays a significant role. However, the presence of water and hydrogen-bonds is determinant for the catalysis of these reactions.' author: - first_name: Andres full_name: Henao Aristizabal, Andres id: '67235' last_name: Henao Aristizabal - first_name: Yomna full_name: Gohar, Yomna last_name: Gohar - first_name: René full_name: Whilhelm, René last_name: Whilhelm - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: 'Henao Aristizabal A, Gohar Y, Whilhelm R, Kühne T. On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. Published online 2022.' apa: 'Henao Aristizabal, A., Gohar, Y., Whilhelm, R., & Kühne, T. (2022). On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. American Chemical Society (ACS).' bibtex: '@article{Henao Aristizabal_Gohar_Whilhelm_Kühne_2022, title={On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.}, publisher={American Chemical Society (ACS)}, author={Henao Aristizabal, Andres and Gohar, Yomna and Whilhelm, René and Kühne, Thomas}, year={2022} }' chicago: 'Henao Aristizabal, Andres, Yomna Gohar, René Whilhelm, and Thomas Kühne. “On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.” American Chemical Society (ACS), 2022.' ieee: 'A. Henao Aristizabal, Y. Gohar, R. Whilhelm, and T. Kühne, “On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.” American Chemical Society (ACS), 2022.' mla: 'Henao Aristizabal, Andres, et al. On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. American Chemical Society (ACS), 2022.' short: A. Henao Aristizabal, Y. Gohar, R. Whilhelm, T. Kühne, (2022). date_created: 2022-10-11T08:11:10Z date_updated: 2022-10-11T08:11:23Z department: - _id: '613' language: - iso: eng publication_status: published publisher: American Chemical Society (ACS) status: public title: 'On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.' type: preprint user_id: '71051' year: '2022' ... --- _id: '33680' article_number: '144106' author: - first_name: Ehsan Rahmatizad full_name: Khajehpasha, Ehsan Rahmatizad last_name: Khajehpasha - first_name: Jonas A. full_name: Finkler, Jonas A. last_name: Finkler - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Alireza full_name: Ghasemi, Alireza id: '77282' last_name: Ghasemi citation: ama: 'Khajehpasha ER, Finkler JA, Kühne T, Ghasemi A. CENT2: Improved charge equilibration via neural network technique. Physical Review B. 2022;105(14). doi:10.1103/physrevb.105.144106' apa: 'Khajehpasha, E. R., Finkler, J. A., Kühne, T., & Ghasemi, A. (2022). CENT2: Improved charge equilibration via neural network technique. Physical Review B, 105(14), Article 144106. https://doi.org/10.1103/physrevb.105.144106' bibtex: '@article{Khajehpasha_Finkler_Kühne_Ghasemi_2022, title={CENT2: Improved charge equilibration via neural network technique}, volume={105}, DOI={10.1103/physrevb.105.144106}, number={14144106}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Khajehpasha, Ehsan Rahmatizad and Finkler, Jonas A. and Kühne, Thomas and Ghasemi, Alireza}, year={2022} }' chicago: 'Khajehpasha, Ehsan Rahmatizad, Jonas A. Finkler, Thomas Kühne, and Alireza Ghasemi. “CENT2: Improved Charge Equilibration via Neural Network Technique.” Physical Review B 105, no. 14 (2022). https://doi.org/10.1103/physrevb.105.144106.' ieee: 'E. R. Khajehpasha, J. A. Finkler, T. Kühne, and A. Ghasemi, “CENT2: Improved charge equilibration via neural network technique,” Physical Review B, vol. 105, no. 14, Art. no. 144106, 2022, doi: 10.1103/physrevb.105.144106.' mla: 'Khajehpasha, Ehsan Rahmatizad, et al. “CENT2: Improved Charge Equilibration via Neural Network Technique.” Physical Review B, vol. 105, no. 14, 144106, American Physical Society (APS), 2022, doi:10.1103/physrevb.105.144106.' short: E.R. Khajehpasha, J.A. Finkler, T. Kühne, A. Ghasemi, Physical Review B 105 (2022). date_created: 2022-10-11T08:13:47Z date_updated: 2022-10-11T08:14:01Z department: - _id: '613' doi: 10.1103/physrevb.105.144106 intvolume: ' 105' issue: '14' language: - iso: eng publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published publisher: American Physical Society (APS) status: public title: 'CENT2: Improved charge equilibration via neural network technique' type: journal_article user_id: '71051' volume: 105 year: '2022' ... --- _id: '33686' author: - first_name: Amala full_name: Elizabeth, Amala last_name: Elizabeth - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: Himanshu full_name: Phirke, Himanshu last_name: Phirke - first_name: Tim full_name: Kodalle, Tim last_name: Kodalle - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Jean-Nicolas full_name: Audinot, Jean-Nicolas last_name: Audinot - first_name: Tom full_name: Wirtz, Tom last_name: Wirtz - first_name: Alex full_name: Redinger, Alex last_name: Redinger - first_name: Christian A. full_name: Kaufmann, Christian A. last_name: Kaufmann - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Harry full_name: Mönig, Harry last_name: Mönig citation: ama: Elizabeth A, Sahoo SK, Phirke H, et al. Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials &amp; Interfaces. 2022;14(29):34101-34112. doi:10.1021/acsami.2c08257 apa: Elizabeth, A., Sahoo, S. K., Phirke, H., Kodalle, T., Kühne, T., Audinot, J.-N., Wirtz, T., Redinger, A., Kaufmann, C. A., Mirhosseini, H., & Mönig, H. (2022). Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials &amp; Interfaces, 14(29), 34101–34112. https://doi.org/10.1021/acsami.2c08257 bibtex: '@article{Elizabeth_Sahoo_Phirke_Kodalle_Kühne_Audinot_Wirtz_Redinger_Kaufmann_Mirhosseini_et al._2022, title={Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers}, volume={14}, DOI={10.1021/acsami.2c08257}, number={29}, journal={ACS Applied Materials &amp; Interfaces}, publisher={American Chemical Society (ACS)}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Phirke, Himanshu and Kodalle, Tim and Kühne, Thomas and Audinot, Jean-Nicolas and Wirtz, Tom and Redinger, Alex and Kaufmann, Christian A. and Mirhosseini, Hossein and et al.}, year={2022}, pages={34101–34112} }' chicago: 'Elizabeth, Amala, Sudhir K. Sahoo, Himanshu Phirke, Tim Kodalle, Thomas Kühne, Jean-Nicolas Audinot, Tom Wirtz, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials &amp; Interfaces 14, no. 29 (2022): 34101–12. https://doi.org/10.1021/acsami.2c08257.' ieee: 'A. Elizabeth et al., “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers,” ACS Applied Materials &amp; Interfaces, vol. 14, no. 29, pp. 34101–34112, 2022, doi: 10.1021/acsami.2c08257.' mla: Elizabeth, Amala, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials &amp; Interfaces, vol. 14, no. 29, American Chemical Society (ACS), 2022, pp. 34101–12, doi:10.1021/acsami.2c08257. short: A. Elizabeth, S.K. Sahoo, H. Phirke, T. Kodalle, T. Kühne, J.-N. Audinot, T. Wirtz, A. Redinger, C.A. Kaufmann, H. Mirhosseini, H. Mönig, ACS Applied Materials &amp; Interfaces 14 (2022) 34101–34112. date_created: 2022-10-11T08:18:45Z date_updated: 2022-10-11T08:19:07Z department: - _id: '613' doi: 10.1021/acsami.2c08257 intvolume: ' 14' issue: '29' keyword: - General Materials Science language: - iso: eng page: 34101-34112 publication: ACS Applied Materials & Interfaces publication_identifier: issn: - 1944-8244 - 1944-8252 publication_status: published publisher: American Chemical Society (ACS) status: public title: Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers type: journal_article user_id: '71051' volume: 14 year: '2022' ... --- _id: '33689' article_number: '2203954' author: - first_name: Mohit full_name: Raghuwanshi, Mohit last_name: Raghuwanshi - first_name: Manjusha full_name: Chugh, Manjusha id: '71511' last_name: Chugh - first_name: Giovanna full_name: Sozzi, Giovanna last_name: Sozzi - first_name: Ana full_name: Kanevce, Ana last_name: Kanevce - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Roland full_name: Wuerz, Roland last_name: Wuerz - first_name: Oana full_name: Cojocaru‐Mirédin, Oana last_name: Cojocaru‐Mirédin citation: ama: Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells. Advanced Materials. 2022;34(37). doi:10.1002/adma.202203954 apa: Raghuwanshi, M., Chugh, M., Sozzi, G., Kanevce, A., Kühne, T., Mirhosseini, H., Wuerz, R., & Cojocaru‐Mirédin, O. (2022). Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells. Advanced Materials, 34(37), Article 2203954. https://doi.org/10.1002/adma.202203954 bibtex: '@article{Raghuwanshi_Chugh_Sozzi_Kanevce_Kühne_Mirhosseini_Wuerz_Cojocaru‐Mirédin_2022, title={Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells}, volume={34}, DOI={10.1002/adma.202203954}, number={372203954}, journal={Advanced Materials}, publisher={Wiley}, author={Raghuwanshi, Mohit and Chugh, Manjusha and Sozzi, Giovanna and Kanevce, Ana and Kühne, Thomas and Mirhosseini, Hossein and Wuerz, Roland and Cojocaru‐Mirédin, Oana}, year={2022} }' chicago: Raghuwanshi, Mohit, Manjusha Chugh, Giovanna Sozzi, Ana Kanevce, Thomas Kühne, Hossein Mirhosseini, Roland Wuerz, and Oana Cojocaru‐Mirédin. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells.” Advanced Materials 34, no. 37 (2022). https://doi.org/10.1002/adma.202203954. ieee: 'M. Raghuwanshi et al., “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells,” Advanced Materials, vol. 34, no. 37, Art. no. 2203954, 2022, doi: 10.1002/adma.202203954.' mla: Raghuwanshi, Mohit, et al. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells.” Advanced Materials, vol. 34, no. 37, 2203954, Wiley, 2022, doi:10.1002/adma.202203954. short: M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022). date_created: 2022-10-11T08:21:08Z date_updated: 2022-10-11T08:21:29Z department: - _id: '613' doi: 10.1002/adma.202203954 intvolume: ' 34' issue: '37' keyword: - Mechanical Engineering - Mechanics of Materials - General Materials Science language: - iso: eng publication: Advanced Materials publication_identifier: issn: - 0935-9648 - 1521-4095 publication_status: published publisher: Wiley status: public title: Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells type: journal_article user_id: '71051' volume: 34 year: '2022' ... --- _id: '33690' author: - first_name: Josefa full_name: Ibaceta-Jaña, Josefa last_name: Ibaceta-Jaña - first_name: Manjusha full_name: Chugh, Manjusha id: '71511' last_name: Chugh - first_name: Alexander S. full_name: Novikov, Alexander S. last_name: Novikov - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Bernd full_name: Szyszka, Bernd last_name: Szyszka - first_name: Markus R. full_name: Wagner, Markus R. last_name: Wagner - first_name: Ruslan full_name: Muydinov, Ruslan last_name: Muydinov citation: ama: Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226. doi:10.1021/acs.jpcc.2c02984 apa: Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., & Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C, 126(38), 16215–16226. https://doi.org/10.1021/acs.jpcc.2c02984 bibtex: '@article{Ibaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022, title={Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}, volume={126}, DOI={10.1021/acs.jpcc.2c02984}, number={38}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Ibaceta-Jaña, Josefa and Chugh, Manjusha and Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka, Bernd and Wagner, Markus R. and Muydinov, Ruslan}, year={2022}, pages={16215–16226} }' chicago: 'Ibaceta-Jaña, Josefa, Manjusha Chugh, Alexander S. Novikov, Hossein Mirhosseini, Thomas Kühne, Bernd Szyszka, Markus R. Wagner, and Ruslan Muydinov. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C 126, no. 38 (2022): 16215–26. https://doi.org/10.1021/acs.jpcc.2c02984.' ieee: 'J. Ibaceta-Jaña et al., “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,” The Journal of Physical Chemistry C, vol. 126, no. 38, pp. 16215–16226, 2022, doi: 10.1021/acs.jpcc.2c02984.' mla: Ibaceta-Jaña, Josefa, et al. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C, vol. 126, no. 38, American Chemical Society (ACS), 2022, pp. 16215–26, doi:10.1021/acs.jpcc.2c02984. short: J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka, M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226. date_created: 2022-10-11T08:21:47Z date_updated: 2022-10-11T08:22:03Z department: - _id: '613' doi: 10.1021/acs.jpcc.2c02984 intvolume: ' 126' issue: '38' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 16215-16226 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? type: journal_article user_id: '71051' volume: 126 year: '2022' ... --- _id: '33683' article_number: '107191' author: - first_name: Enrico full_name: Lepre, Enrico last_name: Lepre - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Michal full_name: Nowakowski, Michal last_name: Nowakowski - first_name: Ernesto full_name: Scoppola, Ernesto last_name: Scoppola - first_name: Ivo full_name: Zizak, Ivo last_name: Zizak - first_name: Tobias full_name: Heil, Tobias last_name: Heil - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Nieves full_name: López-Salas, Nieves last_name: López-Salas - first_name: Josep full_name: Albero, Josep last_name: Albero citation: ama: Lepre E, Heske JJ, Nowakowski M, et al. Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. Nano Energy. 2022;97. doi:10.1016/j.nanoen.2022.107191 apa: Lepre, E., Heske, J. J., Nowakowski, M., Scoppola, E., Zizak, I., Heil, T., Kühne, T., Antonietti, M., López-Salas, N., & Albero, J. (2022). Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. Nano Energy, 97, Article 107191. https://doi.org/10.1016/j.nanoen.2022.107191 bibtex: '@article{Lepre_Heske_Nowakowski_Scoppola_Zizak_Heil_Kühne_Antonietti_López-Salas_Albero_2022, title={Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid}, volume={97}, DOI={10.1016/j.nanoen.2022.107191}, number={107191}, journal={Nano Energy}, publisher={Elsevier BV}, author={Lepre, Enrico and Heske, Julian Joachim and Nowakowski, Michal and Scoppola, Ernesto and Zizak, Ivo and Heil, Tobias and Kühne, Thomas and Antonietti, Markus and López-Salas, Nieves and Albero, Josep}, year={2022} }' chicago: Lepre, Enrico, Julian Joachim Heske, Michal Nowakowski, Ernesto Scoppola, Ivo Zizak, Tobias Heil, Thomas Kühne, Markus Antonietti, Nieves López-Salas, and Josep Albero. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” Nano Energy 97 (2022). https://doi.org/10.1016/j.nanoen.2022.107191. ieee: 'E. Lepre et al., “Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid,” Nano Energy, vol. 97, Art. no. 107191, 2022, doi: 10.1016/j.nanoen.2022.107191.' mla: Lepre, Enrico, et al. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” Nano Energy, vol. 97, 107191, Elsevier BV, 2022, doi:10.1016/j.nanoen.2022.107191. short: E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne, M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022). date_created: 2022-10-11T08:16:30Z date_updated: 2022-10-11T08:16:47Z department: - _id: '613' doi: 10.1016/j.nanoen.2022.107191 intvolume: ' 97' keyword: - Electrical and Electronic Engineering - General Materials Science - Renewable Energy - Sustainability and the Environment language: - iso: eng publication: Nano Energy publication_identifier: issn: - 2211-2855 publication_status: published publisher: Elsevier BV status: public title: Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid type: journal_article user_id: '71051' volume: 97 year: '2022' ... --- _id: '33688' 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 last_name: Elgabarty - 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 THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University; 2022. doi:10.5281/ZENODO.6514905 apa: Balos, V., Kaliannan, N. K., Elgabarty, H., Wolf, M., Kühne, T., & Sajadi, M. (2022). Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. LibreCat University. https://doi.org/10.5281/ZENODO.6514905 bibtex: '@book{Balos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title={Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water}, DOI={10.5281/ZENODO.6514905}, publisher={LibreCat University}, author={Balos, Vasileios and Kaliannan, Naveen Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2022} }' chicago: Balos, Vasileios, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University, 2022. https://doi.org/10.5281/ZENODO.6514905. ieee: V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and M. Sajadi, Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. LibreCat University, 2022. mla: Balos, Vasileios, et al. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University, 2022, doi:10.5281/ZENODO.6514905. short: V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water, LibreCat University, 2022. date_created: 2022-10-11T08:20:25Z date_updated: 2022-10-11T08:20:45Z department: - _id: '613' doi: 10.5281/ZENODO.6514905 publisher: LibreCat University status: public title: Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water type: research_data user_id: '71051' year: '2022' ... --- _id: '33691' abstract: - lang: eng text: Near ambient pressure XPS in nitrogen atmosphere was utilized to investigate gas-solid interactions within porous SiO2 films ranging from 30 to 75 nm thickness. The films were differentiated in terms of porosity and roughness. The XPS N1s core levels of the N2 gas in presence of the SiO2 samples showed variations in width, binding energy and line shape. The width correlated with the surface charge induced in the dielectric films upon X-ray irradiation. The observed different binding energies observed for the N1s peak can only partly be associated with intrinsic work function differences between the samples, opening the possibility that the effect of physisorption at room temperature could be detected by a shift in the measured binding energy. However, the signals also show an increasing asymmetry with rising surface charge. This might be associated with the formation of vertical electrical gradients within the dielectric porous thin films, which complicates the assignment of binding energy positions to specific surface-related effects. With the support of Monte Carlo and first principles density functional theory calculations, the observed shifts were discussed in terms of the possible formation of transitory dipoles upon N2 physisorption within the porous SiO2 films. article_number: '154525' article_type: original author: - first_name: Teresa full_name: de los Arcos, Teresa last_name: de los Arcos - 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: Varun full_name: Raj Damerla, Varun last_name: Raj Damerla - first_name: Sabrina full_name: Kollmann, Sabrina last_name: Kollmann - first_name: Pascal full_name: Vieth, Pascal last_name: Vieth - first_name: Michael full_name: Tiemann, Michael id: '23547' last_name: Tiemann orcid: 0000-0003-1711-2722 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Guido full_name: Grundmeier, Guido id: '194' last_name: Grundmeier citation: ama: de los Arcos T, Weinberger C, Zysk F, et al. Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science. 2022;604. doi:10.1016/j.apsusc.2022.154525 apa: de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S., Vieth, P., Tiemann, M., Kühne, T., & Grundmeier, G. (2022). Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science, 604, Article 154525. https://doi.org/10.1016/j.apsusc.2022.154525 bibtex: '@article{de los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022, title={Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS}, volume={604}, DOI={10.1016/j.apsusc.2022.154525}, number={154525}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={de los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla, Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne, Thomas and Grundmeier, Guido}, year={2022} }' chicago: Arcos, Teresa de los, Christian Weinberger, Frederik Zysk, Varun Raj Damerla, Sabrina Kollmann, Pascal Vieth, Michael Tiemann, Thomas Kühne, and Guido Grundmeier. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” Applied Surface Science 604 (2022). https://doi.org/10.1016/j.apsusc.2022.154525. ieee: 'T. de los Arcos et al., “Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS,” Applied Surface Science, vol. 604, Art. no. 154525, 2022, doi: 10.1016/j.apsusc.2022.154525.' mla: de los Arcos, Teresa, et al. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” Applied Surface Science, vol. 604, 154525, Elsevier BV, 2022, doi:10.1016/j.apsusc.2022.154525. short: T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P. Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022). date_created: 2022-10-11T08:22:25Z date_updated: 2023-03-03T11:32:04Z department: - _id: '613' - _id: '35' - _id: '2' - _id: '307' - _id: '302' - _id: '304' doi: 10.1016/j.apsusc.2022.154525 intvolume: ' 604' keyword: - Surfaces - Coatings and Films - Condensed Matter Physics - Surfaces and Interfaces - General Physics and Astronomy - General Chemistry language: - iso: eng publication: Applied Surface Science publication_identifier: issn: - 0169-4332 publication_status: published publisher: Elsevier BV quality_controlled: '1' status: public title: Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS type: journal_article user_id: '23547' volume: 604 year: '2022' ... --- _id: '33685' abstract: - lang: eng text: In the spatial confinement of cylindrical mesopores with diameters of a few nanometers, water molecules experience restrictions in hydrogen bonding. This leads to a different behavior regarding the molecular orientational freedom (‘structure of water') compared to the bulk liquid state. In addition to the pore size, the behavior is also strongly affected by the strength of the pore wall-to-water interactions, that is, the pore wall polarity. In this work, this is studied both experimentally and theoretically. The surface polarity of mesoporous silica (SiO2) is modified by functionalization with trimethylsilyl moieties, resulting in a change from a hydrophilic (pristine) to a hydrophobic pore wall. The mesopore surface is characterized by N2 and H2O sorption experiments. Those results are combined with IR spectroscopy to investigate pore wall-to-water interactions leading to different structures of water in the mesopore. Furthermore, the water's structure is studied theoretically to gain deeper insight into the interfacial interactions. For this purpose, the structure of water is analyzed by pairing densities, coordination, and angular distributions with a novel adaptation of surface-specific sum-frequency generation calculation for pore environments. article_number: '2200245' article_type: original author: - 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: Marc full_name: Hartmann, Marc last_name: Hartmann - first_name: Naveen full_name: Kaliannan, Naveen last_name: Kaliannan - first_name: Waldemar full_name: Keil, Waldemar last_name: Keil - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Michael full_name: Tiemann, Michael id: '23547' last_name: Tiemann orcid: 0000-0003-1711-2722 citation: ama: Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces. 2022;9(20). doi:10.1002/admi.202200245 apa: Weinberger, C., Zysk, F., Hartmann, M., Kaliannan, N., Keil, W., Kühne, T., & Tiemann, M. (2022). The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces, 9(20), Article 2200245. https://doi.org/10.1002/admi.202200245 bibtex: '@article{Weinberger_Zysk_Hartmann_Kaliannan_Keil_Kühne_Tiemann_2022, title={The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity}, volume={9}, DOI={10.1002/admi.202200245}, number={202200245}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Weinberger, Christian and Zysk, Frederik and Hartmann, Marc and Kaliannan, Naveen and Keil, Waldemar and Kühne, Thomas and Tiemann, Michael}, year={2022} }' chicago: Weinberger, Christian, Frederik Zysk, Marc Hartmann, Naveen Kaliannan, Waldemar Keil, Thomas Kühne, and Michael Tiemann. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces 9, no. 20 (2022). https://doi.org/10.1002/admi.202200245. ieee: 'C. Weinberger et al., “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity,” Advanced Materials Interfaces, vol. 9, no. 20, Art. no. 2200245, 2022, doi: 10.1002/admi.202200245.' mla: Weinberger, Christian, et al. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces, vol. 9, no. 20, 2200245, Wiley, 2022, doi:10.1002/admi.202200245. short: C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022). date_created: 2022-10-11T08:17:57Z date_updated: 2023-03-03T11:33:24Z department: - _id: '613' - _id: '35' - _id: '2' - _id: '307' - _id: '304' doi: 10.1002/admi.202200245 intvolume: ' 9' issue: '20' keyword: - Mechanical Engineering - Mechanics of Materials language: - iso: eng main_file_link: - open_access: '1' url: https://onlinelibrary.wiley.com/doi/epdf/10.1002/admi.202200245 oa: '1' publication: Advanced Materials Interfaces publication_identifier: issn: - 2196-7350 - 2196-7350 publication_status: published publisher: Wiley quality_controlled: '1' status: public title: The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity type: journal_article user_id: '23547' volume: 9 year: '2022' ... --- _id: '33493' abstract: - lang: eng text: "Electronic structure calculations have been instrumental in providing many\r\nimportant insights into a range of physical and chemical properties of various\r\nmolecular and solid-state systems. Their importance to various fields,\r\nincluding materials science, chemical sciences, computational chemistry and\r\ndevice physics, is underscored by the large fraction of available public\r\nsupercomputing resources devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities to increase simulation numbers, sizes,\r\nand accuracies present themselves. In order to realize these promises, the\r\ncommunity of electronic structure software developers will however first have\r\nto tackle a number of challenges pertaining to the efficient use of new\r\narchitectures that will rely heavily on massive parallelism and hardware\r\naccelerators. This roadmap provides a broad overview of the state-of-the-art in\r\nelectronic structure calculations and of the various new directions being\r\npursued by the community. It covers 14 electronic structure codes, presenting\r\ntheir current status, their development priorities over the next five years,\r\nand their plans towards tackling the challenges and leveraging the\r\nopportunities presented by the advent of exascale computing." author: - first_name: Vikram full_name: Gavini, Vikram last_name: Gavini - first_name: Stefano full_name: Baroni, Stefano last_name: Baroni - first_name: Volker full_name: Blum, Volker last_name: Blum - first_name: David R. full_name: Bowler, David R. last_name: Bowler - first_name: Alexander full_name: Buccheri, Alexander last_name: Buccheri - first_name: James R. full_name: Chelikowsky, James R. last_name: Chelikowsky - first_name: Sambit full_name: Das, Sambit last_name: Das - first_name: William full_name: Dawson, William last_name: Dawson - first_name: Pietro full_name: Delugas, Pietro last_name: Delugas - first_name: Mehmet full_name: Dogan, Mehmet last_name: Dogan - first_name: Claudia full_name: Draxl, Claudia last_name: Draxl - first_name: Giulia full_name: Galli, Giulia last_name: Galli - first_name: Luigi full_name: Genovese, Luigi last_name: Genovese - first_name: Paolo full_name: Giannozzi, Paolo last_name: Giannozzi - first_name: Matteo full_name: Giantomassi, Matteo last_name: Giantomassi - first_name: Xavier full_name: Gonze, Xavier last_name: Gonze - first_name: Marco full_name: Govoni, Marco last_name: Govoni - first_name: Andris full_name: Gulans, Andris last_name: Gulans - first_name: François full_name: Gygi, François last_name: Gygi - first_name: John M. full_name: Herbert, John M. last_name: Herbert - first_name: Sebastian full_name: Kokott, Sebastian last_name: Kokott - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Kai-Hsin full_name: Liou, Kai-Hsin last_name: Liou - first_name: Tsuyoshi full_name: Miyazaki, Tsuyoshi last_name: Miyazaki - first_name: Phani full_name: Motamarri, Phani last_name: Motamarri - first_name: Ayako full_name: Nakata, Ayako last_name: Nakata - first_name: John E. full_name: Pask, John E. last_name: Pask - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Laura E. full_name: Ratcliff, Laura E. last_name: Ratcliff - first_name: Ryan M. full_name: Richard, Ryan M. last_name: Richard - first_name: Mariana full_name: Rossi, Mariana last_name: Rossi - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Matthias full_name: Scheffler, Matthias last_name: Scheffler - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Phanish full_name: Suryanarayana, Phanish last_name: Suryanarayana - first_name: Marc full_name: Torrent, Marc last_name: Torrent - first_name: Lionel full_name: Truflandier, Lionel last_name: Truflandier - first_name: Theresa L. full_name: Windus, Theresa L. last_name: Windus - first_name: Qimen full_name: Xu, Qimen last_name: Xu - first_name: Victor W. -Z. full_name: Yu, Victor W. -Z. last_name: Yu - first_name: Danny full_name: Perez, Danny last_name: Perez citation: ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022. apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747. bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }' chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022. ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022. mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022. short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022). date_created: 2022-09-28T05:25:10Z date_updated: 2023-07-28T08:03:41Z department: - _id: '27' - _id: '518' external_id: arxiv: - '2209.12747' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2209.12747 status: public title: Roadmap on Electronic Structure Codes in the Exascale Era type: preprint user_id: '24135' year: '2022' ... --- _id: '32404' abstract: - lang: eng text: "The CP2K program package, which can be considered as the swiss army knife of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular dynamics using the second-generation Car-Parrinello method. After\r\noutlining current and near-term development efforts with regards to massively\r\nparallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how we plan to take full advantage of future low-precision hardware\r\narchitectures are introduced. Our focus here is on combining our submatrix\r\nmethod with the approximate computing paradigm to address the immanent exascale\r\nera." author: - 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 - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Ole full_name: Schütt, Ole last_name: Schütt citation: ama: Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022. apa: Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road to exascale. In arXiv:2205.14741. bibtex: '@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale}, journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole}, year={2022} }' chicago: Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022. ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” arXiv:2205.14741. 2022. mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022. short: T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022). date_created: 2022-07-22T08:14:08Z date_updated: 2023-08-02T14:55:35Z department: - _id: '27' - _id: '518' - _id: '304' external_id: arxiv: - '2205.14741' language: - iso: eng main_file_link: - url: https://arxiv.org/abs/2205.14741 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2205.14741 status: public title: CP2K on the road to exascale type: preprint user_id: '75963' year: '2022' ...