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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. 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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","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.","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.","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"},"intvolume":" 604","_id":"33691","user_id":"23547","department":[{"_id":"613"},{"_id":"35"},{"_id":"2"},{"_id":"307"},{"_id":"302"},{"_id":"304"}],"article_type":"original","article_number":"154525","keyword":["Surfaces","Coatings and Films","Condensed Matter Physics","Surfaces and Interfaces","General Physics and Astronomy","General Chemistry"],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Applied Surface Science","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."}],"status":"public"},{"publication_identifier":{"issn":["2196-7350","2196-7350"]},"publication_status":"published","intvolume":" 9","citation":{"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.","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","short":"C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022).","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} }","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.","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"},"oa":"1","date_updated":"2023-03-03T11:33:24Z","volume":9,"author":[{"first_name":"Christian","id":"11848","full_name":"Weinberger, Christian","last_name":"Weinberger"},{"first_name":"Frederik","last_name":"Zysk","full_name":"Zysk, Frederik","id":"14757"},{"first_name":"Marc","full_name":"Hartmann, Marc","last_name":"Hartmann"},{"first_name":"Naveen","full_name":"Kaliannan, Naveen","last_name":"Kaliannan"},{"full_name":"Keil, Waldemar","last_name":"Keil","first_name":"Waldemar"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Michael","full_name":"Tiemann, Michael","id":"23547","orcid":"0000-0003-1711-2722","last_name":"Tiemann"}],"doi":"10.1002/admi.202200245","main_file_link":[{"open_access":"1","url":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/admi.202200245"}],"type":"journal_article","status":"public","_id":"33685","department":[{"_id":"613"},{"_id":"35"},{"_id":"2"},{"_id":"307"},{"_id":"304"}],"user_id":"23547","article_type":"original","article_number":"2200245","quality_controlled":"1","issue":"20","year":"2022","publisher":"Wiley","date_created":"2022-10-11T08:17:57Z","title":"The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity","publication":"Advanced Materials Interfaces","abstract":[{"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.","lang":"eng"}],"keyword":["Mechanical Engineering","Mechanics of Materials"],"language":[{"iso":"eng"}]},{"year":"2022","citation":{"ieee":"V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 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.","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.","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).","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} }","mla":"Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022."},"date_updated":"2023-07-28T08:03:41Z","date_created":"2022-09-28T05:25:10Z","author":[{"first_name":"Vikram","full_name":"Gavini, Vikram","last_name":"Gavini"},{"full_name":"Baroni, Stefano","last_name":"Baroni","first_name":"Stefano"},{"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"},{"full_name":"Chelikowsky, James R.","last_name":"Chelikowsky","first_name":"James R."},{"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"},{"full_name":"Dogan, Mehmet","last_name":"Dogan","first_name":"Mehmet"},{"last_name":"Draxl","full_name":"Draxl, Claudia","first_name":"Claudia"},{"full_name":"Galli, Giulia","last_name":"Galli","first_name":"Giulia"},{"first_name":"Luigi","last_name":"Genovese","full_name":"Genovese, Luigi"},{"full_name":"Giannozzi, Paolo","last_name":"Giannozzi","first_name":"Paolo"},{"first_name":"Matteo","last_name":"Giantomassi","full_name":"Giantomassi, Matteo"},{"first_name":"Xavier","last_name":"Gonze","full_name":"Gonze, Xavier"},{"first_name":"Marco","last_name":"Govoni","full_name":"Govoni, Marco"},{"last_name":"Gulans","full_name":"Gulans, Andris","first_name":"Andris"},{"last_name":"Gygi","full_name":"Gygi, François","first_name":"François"},{"last_name":"Herbert","full_name":"Herbert, John M.","first_name":"John M."},{"first_name":"Sebastian","full_name":"Kokott, Sebastian","last_name":"Kokott"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"first_name":"Kai-Hsin","last_name":"Liou","full_name":"Liou, Kai-Hsin"},{"first_name":"Tsuyoshi","full_name":"Miyazaki, Tsuyoshi","last_name":"Miyazaki"},{"full_name":"Motamarri, Phani","last_name":"Motamarri","first_name":"Phani"},{"first_name":"Ayako","last_name":"Nakata","full_name":"Nakata, Ayako"},{"first_name":"John E.","full_name":"Pask, John E.","last_name":"Pask"},{"id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"},{"last_name":"Ratcliff","full_name":"Ratcliff, Laura E.","first_name":"Laura E."},{"first_name":"Ryan M.","last_name":"Richard","full_name":"Richard, Ryan M."},{"last_name":"Rossi","full_name":"Rossi, Mariana","first_name":"Mariana"},{"first_name":"Robert","id":"75963","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade"},{"first_name":"Matthias","full_name":"Scheffler, Matthias","last_name":"Scheffler"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"},{"first_name":"Phanish","full_name":"Suryanarayana, Phanish","last_name":"Suryanarayana"},{"last_name":"Torrent","full_name":"Torrent, Marc","first_name":"Marc"},{"first_name":"Lionel","full_name":"Truflandier, Lionel","last_name":"Truflandier"},{"full_name":"Windus, Theresa L.","last_name":"Windus","first_name":"Theresa L."},{"last_name":"Xu","full_name":"Xu, Qimen","first_name":"Qimen"},{"first_name":"Victor W. -Z.","last_name":"Yu","full_name":"Yu, Victor W. -Z."},{"last_name":"Perez","full_name":"Perez, Danny","first_name":"Danny"}],"title":"Roadmap on Electronic Structure Codes in the Exascale Era","type":"preprint","publication":"arXiv:2209.12747","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."}],"status":"public","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"33493","external_id":{"arxiv":["2209.12747"]},"user_id":"24135","department":[{"_id":"27"},{"_id":"518"}],"language":[{"iso":"eng"}]},{"publication":"arXiv:2205.14741","type":"preprint","status":"public","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."}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"user_id":"75963","_id":"32404","external_id":{"arxiv":["2205.14741"]},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"citation":{"ama":"Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022.","ieee":"T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” arXiv:2205.14741. 2022.","chicago":"Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.","apa":"Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road to exascale. In arXiv:2205.14741.","short":"T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).","mla":"Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.","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} }"},"year":"2022","date_created":"2022-07-22T08:14:08Z","author":[{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"},{"id":"75963","full_name":"Schade, Robert","last_name":"Schade","orcid":"0000-0002-6268-539","first_name":"Robert"},{"full_name":"Schütt, Ole","last_name":"Schütt","first_name":"Ole"}],"date_updated":"2023-08-02T14:55:35Z","main_file_link":[{"url":"https://arxiv.org/abs/2205.14741"}],"title":"CP2K on the road to exascale"},{"year":"2022","quality_controlled":"1","title":"Parallel quantum chemistry on noisy intermediate-scale quantum computers","date_created":"2022-08-29T14:07:01Z","publisher":"American Physical Society","abstract":[{"lang":"eng","text":"A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory (RDMFT) formulation of the electronic structure problem. For that purpose, the density-matrix functional of the full system is decomposed into an indirectly coupled sum of density-matrix functionals for all its subsystems using the adaptive cluster approximation to RDMFT. The approximations involved in the decomposition and the adaptive cluster approximation itself can be systematically converged to the exact result. The solutions for the density-matrix functionals of the effective subsystems involves a constrained minimization over many-particle states that are approximated by parametrized trial states on the quantum computer similarly to the variational quantum eigensolver. The independence of the density-matrix functionals of the effective subsystems introduces a new level of parallelization and allows for the computational treatment of much larger molecules on a quantum computer with a given qubit count. In addition, for the proposed algorithm techniques are presented to reduce the qubit count, the number of quantum programs, as well as its depth. The evaluation of a density-matrix functional as the essential part of our approach is demonstrated for Hubbard-like systems on IBM quantum computers based on superconducting transmon qubits."}],"publication":"Phys. Rev. Research","language":[{"iso":"eng"}],"intvolume":" 4","page":"033160","citation":{"ieee":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel quantum chemistry on noisy intermediate-scale quantum computers,” Phys. Rev. Research, vol. 4, p. 033160, 2022, doi: 10.1103/PhysRevResearch.4.033160.","chicago":"Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research 4 (2022): 033160. https://doi.org/10.1103/PhysRevResearch.4.033160.","bibtex":"@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={10.1103/PhysRevResearch.4.033160}, journal={Phys. Rev. Research}, publisher={American Physical Society}, author={Schade, Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl, Christian and Kühne, Thomas}, year={2022}, pages={033160} }","short":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.","mla":"Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society, 2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160.","apa":"Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., & Kühne, T. (2022). Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys. Rev. Research, 4, 033160. https://doi.org/10.1103/PhysRevResearch.4.033160","ama":"Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160. doi:10.1103/PhysRevResearch.4.033160"},"publication_status":"published","doi":"10.1103/PhysRevResearch.4.033160","main_file_link":[{"open_access":"1","url":"https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160"}],"volume":4,"author":[{"first_name":"Robert","orcid":"0000-0002-6268-539","last_name":"Schade","id":"75963","full_name":"Schade, Robert"},{"first_name":"Carsten","last_name":"Bauer","id":"90082","full_name":"Bauer, Carsten"},{"first_name":"Konstantin","last_name":"Tamoev","full_name":"Tamoev, Konstantin","id":"50177"},{"first_name":"Lukas","full_name":"Mazur, Lukas","id":"90492","last_name":"Mazur","orcid":" 0000-0001-6304-7082"},{"full_name":"Plessl, Christian","id":"16153","last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"date_updated":"2023-08-02T15:04:22Z","oa":"1","status":"public","type":"journal_article","article_type":"original","department":[{"_id":"27"},{"_id":"518"}],"user_id":"75963","_id":"33226","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"publication":"arXiv:2209.12747","type":"preprint","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."}],"status":"public","external_id":{"arxiv":["2209.12747"]},"_id":"46275","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"27"}],"user_id":"75963","language":[{"iso":"eng"}],"year":"2022","citation":{"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.","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).","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} }","ama":"Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022.","ieee":"V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 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."},"date_updated":"2023-08-02T15:00:47Z","date_created":"2023-08-02T14:59:18Z","author":[{"full_name":"Gavini, Vikram","last_name":"Gavini","first_name":"Vikram"},{"first_name":"Stefano","full_name":"Baroni, Stefano","last_name":"Baroni"},{"last_name":"Blum","full_name":"Blum, Volker","first_name":"Volker"},{"first_name":"David R.","last_name":"Bowler","full_name":"Bowler, David R."},{"first_name":"Alexander","full_name":"Buccheri, Alexander","last_name":"Buccheri"},{"first_name":"James R.","full_name":"Chelikowsky, James R.","last_name":"Chelikowsky"},{"last_name":"Das","full_name":"Das, Sambit","first_name":"Sambit"},{"full_name":"Dawson, William","last_name":"Dawson","first_name":"William"},{"last_name":"Delugas","full_name":"Delugas, Pietro","first_name":"Pietro"},{"first_name":"Mehmet","last_name":"Dogan","full_name":"Dogan, Mehmet"},{"first_name":"Claudia","last_name":"Draxl","full_name":"Draxl, Claudia"},{"last_name":"Galli","full_name":"Galli, Giulia","first_name":"Giulia"},{"full_name":"Genovese, Luigi","last_name":"Genovese","first_name":"Luigi"},{"full_name":"Giannozzi, Paolo","last_name":"Giannozzi","first_name":"Paolo"},{"first_name":"Matteo","full_name":"Giantomassi, Matteo","last_name":"Giantomassi"},{"full_name":"Gonze, Xavier","last_name":"Gonze","first_name":"Xavier"},{"last_name":"Govoni","full_name":"Govoni, Marco","first_name":"Marco"},{"first_name":"Andris","last_name":"Gulans","full_name":"Gulans, Andris"},{"first_name":"François","last_name":"Gygi","full_name":"Gygi, François"},{"last_name":"Herbert","full_name":"Herbert, John M.","first_name":"John M."},{"last_name":"Kokott","full_name":"Kokott, Sebastian","first_name":"Sebastian"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"first_name":"Kai-Hsin","last_name":"Liou","full_name":"Liou, Kai-Hsin"},{"full_name":"Miyazaki, Tsuyoshi","last_name":"Miyazaki","first_name":"Tsuyoshi"},{"first_name":"Phani","full_name":"Motamarri, Phani","last_name":"Motamarri"},{"full_name":"Nakata, Ayako","last_name":"Nakata","first_name":"Ayako"},{"full_name":"Pask, John E.","last_name":"Pask","first_name":"John E."},{"full_name":"Plessl, Christian","id":"16153","last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian"},{"last_name":"Ratcliff","full_name":"Ratcliff, Laura E.","first_name":"Laura E."},{"full_name":"Richard, Ryan M.","last_name":"Richard","first_name":"Ryan M."},{"full_name":"Rossi, Mariana","last_name":"Rossi","first_name":"Mariana"},{"orcid":"0000-0002-6268-539","last_name":"Schade","full_name":"Schade, Robert","id":"75963","first_name":"Robert"},{"first_name":"Matthias","last_name":"Scheffler","full_name":"Scheffler, Matthias"},{"last_name":"Schütt","full_name":"Schütt, Ole","first_name":"Ole"},{"last_name":"Suryanarayana","full_name":"Suryanarayana, Phanish","first_name":"Phanish"},{"first_name":"Marc","last_name":"Torrent","full_name":"Torrent, Marc"},{"full_name":"Truflandier, Lionel","last_name":"Truflandier","first_name":"Lionel"},{"first_name":"Theresa L.","last_name":"Windus","full_name":"Windus, Theresa L."},{"last_name":"Xu","full_name":"Xu, Qimen","first_name":"Qimen"},{"full_name":"Yu, Victor W. -Z.","last_name":"Yu","first_name":"Victor W. -Z."},{"last_name":"Perez","full_name":"Perez, Danny","first_name":"Danny"}],"title":"Roadmap on Electronic Structure Codes in the Exascale Era"},{"type":"journal_article","status":"public","department":[{"_id":"613"},{"_id":"27"},{"_id":"518"}],"user_id":"75963","_id":"33684","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"article_number":"102920","publication_identifier":{"issn":["0167-8191"]},"publication_status":"published","intvolume":" 111","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","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.","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.","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} }","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).","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"},"volume":111,"author":[{"id":"75963","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade","first_name":"Robert"},{"first_name":"Tobias","full_name":"Kenter, Tobias","id":"3145","last_name":"Kenter"},{"last_name":"Elgabarty","orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam","id":"60250","first_name":"Hossam"},{"orcid":"0000-0002-5708-7632","last_name":"Lass","full_name":"Lass, Michael","id":"24135","first_name":"Michael"},{"last_name":"Schütt","full_name":"Schütt, Ole","first_name":"Ole"},{"first_name":"Alfio","last_name":"Lazzaro","full_name":"Lazzaro, Alfio"},{"first_name":"Hans","last_name":"Pabst","full_name":"Pabst, Hans"},{"full_name":"Mohr, Stephan","last_name":"Mohr","first_name":"Stephan"},{"first_name":"Jürg","full_name":"Hutter, Jürg","last_name":"Hutter"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Christian","id":"16153","full_name":"Plessl, Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982"}],"oa":"1","date_updated":"2023-08-02T15:03:55Z","doi":"10.1016/j.parco.2022.102920","main_file_link":[{"open_access":"1","url":"https://www.sciencedirect.com/science/article/pii/S0167819122000242"}],"publication":"Parallel Computing","language":[{"iso":"eng"}],"keyword":["Artificial Intelligence","Computer Graphics and Computer-Aided Design","Computer Networks and Communications","Hardware and Architecture","Theoretical Computer Science","Software"],"quality_controlled":"1","year":"2022","date_created":"2022-10-11T08:17:02Z","publisher":"Elsevier BV","title":"Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms"},{"date_created":"2022-10-11T08:19:29Z","publisher":"Wiley","title":"“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor","issue":"40","quality_controlled":"1","year":"2022","language":[{"iso":"eng"}],"keyword":["Mechanical Engineering","Mechanics of Materials","General Materials Science"],"publication":"Advanced Materials","volume":34,"author":[{"last_name":"Odziomek","full_name":"Odziomek, Mateusz","first_name":"Mateusz"},{"first_name":"Paolo","full_name":"Giusto, Paolo","last_name":"Giusto"},{"last_name":"Kossmann","full_name":"Kossmann, Janina","first_name":"Janina"},{"full_name":"Tarakina, Nadezda V.","last_name":"Tarakina","first_name":"Nadezda V."},{"first_name":"Julian Joachim","last_name":"Heske","full_name":"Heske, Julian Joachim","id":"53238"},{"full_name":"Rivadeneira, Salvador M.","last_name":"Rivadeneira","first_name":"Salvador M."},{"full_name":"Keil, Waldemar","last_name":"Keil","first_name":"Waldemar"},{"last_name":"Schmidt","orcid":"0000-0003-3179-9997","full_name":"Schmidt, Claudia","id":"466","first_name":"Claudia"},{"full_name":"Mazzanti, Stefano","last_name":"Mazzanti","first_name":"Stefano"},{"last_name":"Savateev","full_name":"Savateev, Oleksandr","first_name":"Oleksandr"},{"last_name":"Perdigón‐Toro","full_name":"Perdigón‐Toro, Lorena","first_name":"Lorena"},{"first_name":"Dieter","last_name":"Neher","full_name":"Neher, Dieter"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Markus","full_name":"Antonietti, Markus","last_name":"Antonietti"},{"full_name":"López‐Salas, Nieves","last_name":"López‐Salas","first_name":"Nieves"}],"date_updated":"2025-10-15T15:08:17Z","doi":"10.1002/adma.202206405","publication_identifier":{"issn":["0935-9648","1521-4095"]},"publication_status":"published","intvolume":" 34","citation":{"mla":"Odziomek, Mateusz, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor.” Advanced Materials, vol. 34, no. 40, 2206405, Wiley, 2022, doi:10.1002/adma.202206405.","short":"M. Odziomek, P. Giusto, J. Kossmann, N.V. Tarakina, J.J. Heske, S.M. Rivadeneira, W. Keil, C. Schmidt, S. Mazzanti, O. Savateev, L. Perdigón‐Toro, D. Neher, T. Kühne, M. Antonietti, N. López‐Salas, Advanced Materials 34 (2022).","bibtex":"@article{Odziomek_Giusto_Kossmann_Tarakina_Heske_Rivadeneira_Keil_Schmidt_Mazzanti_Savateev_et al._2022, title={“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor}, volume={34}, DOI={10.1002/adma.202206405}, number={402206405}, journal={Advanced Materials}, publisher={Wiley}, author={Odziomek, Mateusz and Giusto, Paolo and Kossmann, Janina and Tarakina, Nadezda V. and Heske, Julian Joachim and Rivadeneira, Salvador M. and Keil, Waldemar and Schmidt, Claudia and Mazzanti, Stefano and Savateev, Oleksandr and et al.}, year={2022} }","apa":"Odziomek, M., Giusto, P., Kossmann, J., Tarakina, N. V., Heske, J. J., Rivadeneira, S. M., Keil, W., Schmidt, C., Mazzanti, S., Savateev, O., Perdigón‐Toro, L., Neher, D., Kühne, T., Antonietti, M., & López‐Salas, N. (2022). “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor. Advanced Materials, 34(40), Article 2206405. https://doi.org/10.1002/adma.202206405","ama":"Odziomek M, Giusto P, Kossmann J, et al. “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor. Advanced Materials. 2022;34(40). doi:10.1002/adma.202206405","ieee":"M. Odziomek et al., “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor,” Advanced Materials, vol. 34, no. 40, Art. no. 2206405, 2022, doi: 10.1002/adma.202206405.","chicago":"Odziomek, Mateusz, Paolo Giusto, Janina Kossmann, Nadezda V. Tarakina, Julian Joachim Heske, Salvador M. Rivadeneira, Waldemar Keil, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor.” Advanced Materials 34, no. 40 (2022). https://doi.org/10.1002/adma.202206405."},"department":[{"_id":"613"},{"_id":"315"}],"user_id":"466","_id":"33687","article_number":"2206405","type":"journal_article","status":"public"},{"user_id":"71692","department":[{"_id":"613"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"21207","language":[{"iso":"eng"}],"keyword":["CN","Cryptopores","Carbon dioxide capture"],"type":"journal_article","publication":"Carbon","status":"public","abstract":[{"text":"Simple thermal treatment of guanine at temperatures ranging from 600 to 700 °C leads to C1N1 condensates with unprecedented CO2/N2 selectivity when compared to other carbonaceous solid sorbents. Increasing the surface area of the CN condensates in the presence of ZnCl2 salt melts enhances the amount of CO2 adsorbed while preserving the high selectivity values and C1N1 structure. Results indicate that these new materials show a sorption mechanism a step closer to that of natural CO2 caption proteins and based on metal free structural cryptopores.","lang":"eng"}],"author":[{"last_name":"Kossmann","full_name":"Kossmann, Janina","first_name":"Janina"},{"first_name":"Diana","full_name":"Piankova, Diana","last_name":"Piankova"},{"full_name":"V. Tarakina, Nadezda","last_name":"V. Tarakina","first_name":"Nadezda"},{"first_name":"Julian Joachim","last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"full_name":"Schmidt, Johannes","last_name":"Schmidt","first_name":"Johannes"},{"first_name":"Markus","last_name":"Antonietti","full_name":"Antonietti, Markus"},{"full_name":"López-Salas, Nieves","last_name":"López-Salas","first_name":"Nieves"}],"date_created":"2021-02-11T15:00:58Z","volume":172,"date_updated":"2022-01-06T06:54:49Z","doi":"https://doi.org/10.1016/j.carbon.2020.10.047","title":"Guanine condensates as covalent materials and the concept of cryptopores","publication_identifier":{"issn":["0008-6223"]},"citation":{"ama":"Kossmann J, Piankova D, V. Tarakina N, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2021;172:497-505. doi:https://doi.org/10.1016/j.carbon.2020.10.047","chicago":"Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon 172 (2021): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.","ieee":"J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2021.","short":"J. Kossmann, D. Piankova, N. V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt, M. Antonietti, N. López-Salas, Carbon 172 (2021) 497–505.","bibtex":"@article{Kossmann_Piankova_V. Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2021, title={Guanine condensates as covalent materials and the concept of cryptopores}, volume={172}, DOI={https://doi.org/10.1016/j.carbon.2020.10.047}, journal={Carbon}, author={Kossmann, Janina and Piankova, Diana and V. Tarakina, Nadezda and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}, year={2021}, pages={497–505} }","mla":"Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon, vol. 172, 2021, pp. 497–505, doi:https://doi.org/10.1016/j.carbon.2020.10.047.","apa":"Kossmann, J., Piankova, D., V. Tarakina, N., Heske, J. J., Kühne, T., Schmidt, J., … López-Salas, N. (2021). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505. https://doi.org/10.1016/j.carbon.2020.10.047"},"page":"497-505","intvolume":" 172","year":"2021"},{"_id":"22220","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"304"}],"user_id":"71051","keyword":["2D materials","bifunctional oxygen electrocatalysts","black phosphorus","oxygen evolution reaction","zinc–air batteries"],"language":[{"iso":"eng"}],"publication":"Advanced Materials","type":"journal_article","abstract":[{"text":"Abstract Developing resource-abundant and sustainable metal-free bifunctional oxygen electrocatalysts is essential for the practical application of zinc–air batteries (ZABs). 2D black phosphorus (BP) with fully exposed atoms and active lone pair electrons can be promising for oxygen electrocatalysts, which, however, suffers from low catalytic activity and poor electrochemical stability. Herein, guided by density functional theory (DFT) calculations, an efficient metal-free electrocatalyst is demonstrated via covalently bonding BP nanosheets with graphitic carbon nitride (denoted BP-CN-c). The polarized PN covalent bonds in BP-CN-c can efficiently regulate the electron transfer from BP to graphitic carbon nitride and significantly promote the OOH* adsorption on phosphorus atoms. Impressively, the oxygen evolution reaction performance of BP-CN-c (overpotential of 350 mV at 10 mA cm−2, 90\\% retention after 10 h operation) represents the state-of-the-art among the reported BP-based metal-free catalysts. Additionally, BP-CN-c exhibits a small half-wave overpotential of 390 mV for oxygen reduction reaction, representing the first bifunctional BP-based metal-free oxygen catalyst. Moreover, ZABs are assembled incorporating BP-CN-c cathodes, delivering a substantially higher peak power density (168.3 mW cm−2) than the Pt/C+RuO2-based ZABs (101.3 mW cm−2). The acquired insights into interfacial covalent bonds pave the way for the rational design of new and affordable metal-free catalysts.","lang":"eng"}],"status":"public","date_updated":"2022-07-21T09:25:33Z","volume":33,"date_created":"2021-05-21T12:38:41Z","author":[{"full_name":"Wang, Xia","last_name":"Wang","first_name":"Xia"},{"first_name":"Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","id":"71692","full_name":"Kormath Madam Raghupathy, Ramya"},{"first_name":"Christine Joy","full_name":"Querebillo, Christine Joy","last_name":"Querebillo"},{"full_name":"Liao, Zhongquan","last_name":"Liao","first_name":"Zhongquan"},{"first_name":"Dongqi","last_name":"Li","full_name":"Li, Dongqi"},{"last_name":"Lin","full_name":"Lin, Kui","first_name":"Kui"},{"first_name":"Martin","full_name":"Hantusch, Martin","last_name":"Hantusch"},{"first_name":"Zdeněk","last_name":"Sofer","full_name":"Sofer, Zdeněk"},{"first_name":"Baohua","full_name":"Li, Baohua","last_name":"Li"},{"first_name":"Ehrenfried","full_name":"Zschech, Ehrenfried","last_name":"Zschech"},{"full_name":"Weidinger, Inez M.","last_name":"Weidinger","first_name":"Inez M."},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Hossein","id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545"},{"first_name":"Minghao","last_name":"Yu","full_name":"Yu, Minghao"},{"first_name":"Xinliang","last_name":"Feng","full_name":"Feng, Xinliang"}],"title":"Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions","doi":"https://doi.org/10.1002/adma.202008752","issue":"20","year":"2021","intvolume":" 33","page":"2008752","citation":{"chicago":"Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.","ieee":"X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials, vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.","ama":"Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752","bibtex":"@article{Wang_Kormath Madam Raghupathy_Querebillo_Liao_Li_Lin_Hantusch_Sofer_Li_Zschech_et al._2021, title={Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions}, volume={33}, DOI={https://doi.org/10.1002/adma.202008752}, number={20}, journal={Advanced Materials}, author={Wang, Xia and Kormath Madam Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi and Lin, Kui and Hantusch, Martin and Sofer, Zdeněk and Li, Baohua and Zschech, Ehrenfried and et al.}, year={2021}, pages={2008752} }","mla":"Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials, vol. 33, no. 20, 2021, p. 2008752, doi:https://doi.org/10.1002/adma.202008752.","short":"X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K. Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini, M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752.","apa":"Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D., Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne, T., Mirhosseini, H., Yu, M., & Feng, X. (2021). Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials, 33(20), 2008752. https://doi.org/10.1002/adma.202008752"}},{"department":[{"_id":"304"}],"user_id":"71051","_id":"29700","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"publication":"Phys. Chem. Chem. Phys.","type":"journal_article","status":"public","abstract":[{"text":"We have carried out an extensive search for stable polymorphs of carbon nitride with C3N5 stoichiometry using the minima hopping method. Contrary to the widely held opinion that stacked{,} planar{,} graphite-like structures are energetically the most stable carbon nitride polymorphs for various nitrogen contents{,} we find that this does not apply for nitrogen-rich materials owing to the high abundance of N–N bonds. In fact{,} our results disclose novel morphologies with moieties not previously considered for C3N5. We demonstrate that nitrogen-rich compounds crystallize in a large variety of different structures due to particular characteristics of their energy landscapes. The newly found low-energy structures of C3N5 have band gaps within good agreement with the values measured in experimental studies.","lang":"eng"}],"volume":23,"author":[{"first_name":"Alireza","id":"77282","full_name":"Ghasemi, Alireza","last_name":"Ghasemi"},{"first_name":"Hossein","id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"}],"date_created":"2022-01-31T11:00:05Z","date_updated":"2022-07-21T09:26:33Z","publisher":"The Royal Society of Chemistry","doi":"10.1039/D0CP06185A","title":"Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study","page":"6422-6432","intvolume":" 23","citation":{"bibtex":"@article{Ghasemi_Mirhosseini_Kühne_2021, title={Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}, volume={23}, DOI={10.1039/D0CP06185A}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ghasemi, Alireza and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}, pages={6422–6432} }","short":"A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432.","mla":"Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys., vol. 23, The Royal Society of Chemistry, 2021, pp. 6422–32, doi:10.1039/D0CP06185A.","apa":"Ghasemi, A., Mirhosseini, H., & Kühne, T. (2021). Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys. Chem. Chem. Phys., 23, 6422–6432. https://doi.org/10.1039/D0CP06185A","ama":"Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432. doi:10.1039/D0CP06185A","chicago":"Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.","ieee":"A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys., vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A."},"year":"2021"},{"status":"public","type":"journal_article","publication":"Angewandte Chemie International Edition","keyword":["General Chemistry","Catalysis"],"language":[{"iso":"eng"}],"_id":"33653","user_id":"60250","department":[{"_id":"613"}],"year":"2021","citation":{"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.","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.","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} }","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","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","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.","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."},"page":"15371-15375","intvolume":" 60","publication_status":"published","publication_identifier":{"issn":["1433-7851","1521-3773"]},"issue":"28","title":"Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids","doi":"10.1002/anie.202103215","publisher":"Wiley","date_updated":"2022-12-09T12:19:12Z","date_created":"2022-10-10T08:20:45Z","author":[{"first_name":"Andrei","full_name":"Gurinov, Andrei","last_name":"Gurinov"},{"last_name":"Sieland","full_name":"Sieland, Benedikt","first_name":"Benedikt"},{"first_name":"Andrey","full_name":"Kuzhelev, Andrey","last_name":"Kuzhelev"},{"last_name":"Elgabarty","orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam","id":"60250","first_name":"Hossam"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"full_name":"Prisner, Thomas","last_name":"Prisner","first_name":"Thomas"},{"id":"53339","full_name":"Paradies, Jan","orcid":"0000-0002-3698-668X","last_name":"Paradies","first_name":"Jan"},{"first_name":"Marc","last_name":"Baldus","full_name":"Baldus, Marc"},{"full_name":"Ivanov, Konstantin L.","last_name":"Ivanov","first_name":"Konstantin L."},{"last_name":"Pylaeva","id":"78888","full_name":"Pylaeva, Svetlana","first_name":"Svetlana"}],"volume":60},{"abstract":[{"text":"The origin of strong interactions between water molecules and porous C2N surfaces is investigated by using a combination of model materials, volumetric physisorption measurements, solid-state NMR spectroscopy, and DFT calculations.","lang":"eng"}],"publication":"Journal of Materials Chemistry A","keyword":["General Materials Science","Renewable Energy","Sustainability and the Environment","General Chemistry"],"language":[{"iso":"eng"}],"year":"2021","issue":"39","title":"When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials","publisher":"Royal Society of Chemistry (RSC)","date_created":"2022-10-10T08:08:53Z","status":"public","type":"journal_article","_id":"33643","user_id":"71051","department":[{"_id":"613"}],"citation":{"ama":"Heske JJ, Walczak R, Epping JD, et al. When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials. Journal of Materials Chemistry A. 2021;9(39):22563-22572. doi:10.1039/d1ta05122a","ieee":"J. J. Heske et al., “When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials,” Journal of Materials Chemistry A, vol. 9, no. 39, pp. 22563–22572, 2021, doi: 10.1039/d1ta05122a.","chicago":"Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K. Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C2N Materials.” Journal of Materials Chemistry A 9, no. 39 (2021): 22563–72. https://doi.org/10.1039/d1ta05122a.","short":"J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti, T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572.","mla":"Heske, Julian Joachim, et al. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C2N Materials.” Journal of Materials Chemistry A, vol. 9, no. 39, Royal Society of Chemistry (RSC), 2021, pp. 22563–72, doi:10.1039/d1ta05122a.","bibtex":"@article{Heske_Walczak_Epping_Youk_Sahoo_Antonietti_Kühne_Oschatz_2021, title={When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials}, volume={9}, DOI={10.1039/d1ta05122a}, number={39}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Heske, Julian Joachim and Walczak, Ralf and Epping, Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas and Oschatz, Martin}, year={2021}, pages={22563–22572} }","apa":"Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti, M., Kühne, T., & Oschatz, M. (2021). When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials. Journal of Materials Chemistry A, 9(39), 22563–22572. https://doi.org/10.1039/d1ta05122a"},"page":"22563-22572","intvolume":" 9","publication_status":"published","publication_identifier":{"issn":["2050-7488","2050-7496"]},"doi":"10.1039/d1ta05122a","date_updated":"2022-10-10T08:09:44Z","author":[{"first_name":"Julian Joachim","full_name":"Heske, Julian Joachim","id":"53238","last_name":"Heske"},{"first_name":"Ralf","full_name":"Walczak, Ralf","last_name":"Walczak"},{"first_name":"Jan D.","full_name":"Epping, Jan D.","last_name":"Epping"},{"last_name":"Youk","full_name":"Youk, Sol","first_name":"Sol"},{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"first_name":"Markus","last_name":"Antonietti","full_name":"Antonietti, Markus"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Oschatz, Martin","last_name":"Oschatz","first_name":"Martin"}],"volume":9},{"publisher":"Springer Science and Business Media LLC","date_updated":"2022-10-10T08:12:16Z","author":[{"last_name":"Ojha","full_name":"Ojha, Deepak","first_name":"Deepak"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"}],"date_created":"2022-10-10T08:12:00Z","volume":11,"title":"Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy","doi":"10.1038/s41598-021-81635-4","publication_status":"published","publication_identifier":{"issn":["2045-2322"]},"issue":"1","year":"2021","citation":{"bibtex":"@article{Ojha_Kühne_2021, title={Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy}, volume={11}, DOI={10.1038/s41598-021-81635-4}, number={12456}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Ojha, Deepak and Kühne, Thomas}, year={2021} }","mla":"Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” Scientific Reports, vol. 11, no. 1, 2456, Springer Science and Business Media LLC, 2021, doi:10.1038/s41598-021-81635-4.","short":"D. Ojha, T. Kühne, Scientific Reports 11 (2021).","apa":"Ojha, D., & Kühne, T. (2021). Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific Reports, 11(1), Article 2456. https://doi.org/10.1038/s41598-021-81635-4","chicago":"Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” Scientific Reports 11, no. 1 (2021). https://doi.org/10.1038/s41598-021-81635-4.","ieee":"D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy,” Scientific Reports, vol. 11, no. 1, Art. no. 2456, 2021, doi: 10.1038/s41598-021-81635-4.","ama":"Ojha D, Kühne T. Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific Reports. 2021;11(1). doi:10.1038/s41598-021-81635-4"},"intvolume":" 11","_id":"33645","user_id":"71051","department":[{"_id":"613"}],"article_number":"2456","keyword":["Multidisciplinary"],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Scientific Reports","abstract":[{"text":"AbstractVibrational sum-frequency generation (vSFG) spectroscopy allows the study of the structure and dynamics of interfacial systems. In the present work, we provide a simple recipe, based on a narrowband IR pump and broadband vSFG probe technique, to computationally obtain the two-dimensional vSFG spectrum of water molecules at the air–water interface. Using this technique, to study the time-dependent spectral evolution of hydrogen-bonded and free water molecules, we demonstrate that at the interface, the vibrational spectral dynamics of the free OH bond is faster than that of the bonded OH mode.","lang":"eng"}],"status":"public"}]