[{"article_type":"original","department":[{"_id":"27"},{"_id":"518"}],"user_id":"75963","_id":"33226","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","type":"journal_article","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":[{"id":"75963","full_name":"Schade, Robert","last_name":"Schade","orcid":"0000-0002-6268-539","first_name":"Robert"},{"id":"90082","full_name":"Bauer, Carsten","last_name":"Bauer","first_name":"Carsten"},{"first_name":"Konstantin","last_name":"Tamoev","id":"50177","full_name":"Tamoev, Konstantin"},{"orcid":" 0000-0001-6304-7082","last_name":"Mazur","id":"90492","full_name":"Mazur, Lukas","first_name":"Lukas"},{"id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"}],"date_updated":"2023-08-02T15:04:22Z","oa":"1","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.","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.","short":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 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} }","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","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"},"publication_status":"published","language":[{"iso":"eng"}],"abstract":[{"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.","lang":"eng"}],"publication":"Phys. Rev. Research","title":"Parallel quantum chemistry on noisy intermediate-scale quantum computers","date_created":"2022-08-29T14:07:01Z","publisher":"American Physical Society","year":"2022","quality_controlled":"1"},{"language":[{"iso":"eng"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"arxiv":["2209.12747"]},"_id":"46275","user_id":"75963","department":[{"_id":"27"}],"abstract":[{"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.","lang":"eng"}],"status":"public","type":"preprint","publication":"arXiv:2209.12747","title":"Roadmap on Electronic Structure Codes in the Exascale Era","date_updated":"2023-08-02T15:00:47Z","date_created":"2023-08-02T14:59:18Z","author":[{"first_name":"Vikram","last_name":"Gavini","full_name":"Gavini, Vikram"},{"full_name":"Baroni, Stefano","last_name":"Baroni","first_name":"Stefano"},{"last_name":"Blum","full_name":"Blum, Volker","first_name":"Volker"},{"full_name":"Bowler, David R.","last_name":"Bowler","first_name":"David R."},{"full_name":"Buccheri, Alexander","last_name":"Buccheri","first_name":"Alexander"},{"last_name":"Chelikowsky","full_name":"Chelikowsky, James R.","first_name":"James R."},{"first_name":"Sambit","last_name":"Das","full_name":"Das, Sambit"},{"full_name":"Dawson, William","last_name":"Dawson","first_name":"William"},{"first_name":"Pietro","last_name":"Delugas","full_name":"Delugas, Pietro"},{"last_name":"Dogan","full_name":"Dogan, Mehmet","first_name":"Mehmet"},{"first_name":"Claudia","last_name":"Draxl","full_name":"Draxl, Claudia"},{"first_name":"Giulia","full_name":"Galli, Giulia","last_name":"Galli"},{"last_name":"Genovese","full_name":"Genovese, Luigi","first_name":"Luigi"},{"full_name":"Giannozzi, Paolo","last_name":"Giannozzi","first_name":"Paolo"},{"last_name":"Giantomassi","full_name":"Giantomassi, Matteo","first_name":"Matteo"},{"full_name":"Gonze, Xavier","last_name":"Gonze","first_name":"Xavier"},{"first_name":"Marco","full_name":"Govoni, Marco","last_name":"Govoni"},{"last_name":"Gulans","full_name":"Gulans, Andris","first_name":"Andris"},{"first_name":"François","last_name":"Gygi","full_name":"Gygi, François"},{"last_name":"Herbert","full_name":"Herbert, John M.","first_name":"John M."},{"first_name":"Sebastian","full_name":"Kokott, Sebastian","last_name":"Kokott"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"last_name":"Liou","full_name":"Liou, Kai-Hsin","first_name":"Kai-Hsin"},{"first_name":"Tsuyoshi","last_name":"Miyazaki","full_name":"Miyazaki, Tsuyoshi"},{"last_name":"Motamarri","full_name":"Motamarri, Phani","first_name":"Phani"},{"full_name":"Nakata, Ayako","last_name":"Nakata","first_name":"Ayako"},{"first_name":"John E.","last_name":"Pask","full_name":"Pask, John E."},{"full_name":"Plessl, Christian","id":"16153","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"},{"first_name":"Laura E.","full_name":"Ratcliff, Laura E.","last_name":"Ratcliff"},{"last_name":"Richard","full_name":"Richard, Ryan M.","first_name":"Ryan M."},{"first_name":"Mariana","full_name":"Rossi, Mariana","last_name":"Rossi"},{"first_name":"Robert","id":"75963","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade"},{"full_name":"Scheffler, Matthias","last_name":"Scheffler","first_name":"Matthias"},{"full_name":"Schütt, Ole","last_name":"Schütt","first_name":"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"},{"last_name":"Windus","full_name":"Windus, Theresa L.","first_name":"Theresa L."},{"full_name":"Xu, Qimen","last_name":"Xu","first_name":"Qimen"},{"first_name":"Victor W. -Z.","full_name":"Yu, Victor W. -Z.","last_name":"Yu"},{"first_name":"Danny","full_name":"Perez, Danny","last_name":"Perez"}],"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.","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.","ama":"Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 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."}},{"volume":111,"author":[{"first_name":"Robert","last_name":"Schade","orcid":"0000-0002-6268-539","full_name":"Schade, Robert","id":"75963"},{"id":"3145","full_name":"Kenter, Tobias","last_name":"Kenter","first_name":"Tobias"},{"first_name":"Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","id":"60250","full_name":"Elgabarty, Hossam"},{"orcid":"0000-0002-5708-7632","last_name":"Lass","full_name":"Lass, Michael","id":"24135","first_name":"Michael"},{"full_name":"Schütt, Ole","last_name":"Schütt","first_name":"Ole"},{"first_name":"Alfio","full_name":"Lazzaro, Alfio","last_name":"Lazzaro"},{"first_name":"Hans","full_name":"Pabst, Hans","last_name":"Pabst"},{"first_name":"Stephan","last_name":"Mohr","full_name":"Mohr, Stephan"},{"last_name":"Hutter","full_name":"Hutter, Jürg","first_name":"Jürg"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153","first_name":"Christian"}],"date_updated":"2023-08-02T15:03:55Z","oa":"1","doi":"10.1016/j.parco.2022.102920","main_file_link":[{"open_access":"1","url":"https://www.sciencedirect.com/science/article/pii/S0167819122000242"}],"publication_identifier":{"issn":["0167-8191"]},"publication_status":"published","intvolume":" 111","citation":{"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.","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} }","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","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.","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"},"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","type":"journal_article","status":"public","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","quality_controlled":"1","year":"2022","language":[{"iso":"eng"}],"keyword":["Artificial Intelligence","Computer Graphics and Computer-Aided Design","Computer Networks and Communications","Hardware and Architecture","Theoretical Computer Science","Software"],"publication":"Parallel Computing"},{"type":"journal_article","status":"public","_id":"33687","department":[{"_id":"613"},{"_id":"315"}],"user_id":"466","article_number":"2206405","publication_identifier":{"issn":["0935-9648","1521-4095"]},"publication_status":"published","intvolume":" 34","citation":{"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.","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","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} }"},"date_updated":"2025-10-15T15:08:17Z","volume":34,"author":[{"first_name":"Mateusz","last_name":"Odziomek","full_name":"Odziomek, Mateusz"},{"last_name":"Giusto","full_name":"Giusto, Paolo","first_name":"Paolo"},{"first_name":"Janina","full_name":"Kossmann, Janina","last_name":"Kossmann"},{"last_name":"Tarakina","full_name":"Tarakina, Nadezda V.","first_name":"Nadezda V."},{"first_name":"Julian Joachim","last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim"},{"first_name":"Salvador M.","last_name":"Rivadeneira","full_name":"Rivadeneira, Salvador M."},{"last_name":"Keil","full_name":"Keil, Waldemar","first_name":"Waldemar"},{"first_name":"Claudia","orcid":"0000-0003-3179-9997","last_name":"Schmidt","id":"466","full_name":"Schmidt, Claudia"},{"last_name":"Mazzanti","full_name":"Mazzanti, Stefano","first_name":"Stefano"},{"first_name":"Oleksandr","full_name":"Savateev, Oleksandr","last_name":"Savateev"},{"full_name":"Perdigón‐Toro, Lorena","last_name":"Perdigón‐Toro","first_name":"Lorena"},{"first_name":"Dieter","full_name":"Neher, Dieter","last_name":"Neher"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"full_name":"Antonietti, Markus","last_name":"Antonietti","first_name":"Markus"},{"first_name":"Nieves","last_name":"López‐Salas","full_name":"López‐Salas, Nieves"}],"doi":"10.1002/adma.202206405","publication":"Advanced Materials","keyword":["Mechanical Engineering","Mechanics of Materials","General Materials Science"],"language":[{"iso":"eng"}],"quality_controlled":"1","issue":"40","year":"2022","publisher":"Wiley","date_created":"2022-10-11T08:19:29Z","title":"“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor"},{"intvolume":" 172","page":"497-505","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","ieee":"J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2021.","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.","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.","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.","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} }","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"},"year":"2021","publication_identifier":{"issn":["0008-6223"]},"doi":"https://doi.org/10.1016/j.carbon.2020.10.047","title":"Guanine condensates as covalent materials and the concept of cryptopores","volume":172,"author":[{"first_name":"Janina","full_name":"Kossmann, Janina","last_name":"Kossmann"},{"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","id":"53238","full_name":"Heske, Julian Joachim","last_name":"Heske"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"first_name":"Johannes","last_name":"Schmidt","full_name":"Schmidt, Johannes"},{"full_name":"Antonietti, Markus","last_name":"Antonietti","first_name":"Markus"},{"first_name":"Nieves","last_name":"López-Salas","full_name":"López-Salas, Nieves"}],"date_created":"2021-02-11T15:00:58Z","date_updated":"2022-01-06T06:54:49Z","status":"public","abstract":[{"lang":"eng","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."}],"publication":"Carbon","type":"journal_article","language":[{"iso":"eng"}],"keyword":["CN","Cryptopores","Carbon dioxide capture"],"department":[{"_id":"613"}],"user_id":"71692","_id":"21207","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"type":"journal_article","publication":"Advanced Materials","status":"public","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 PN 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"}],"user_id":"71051","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"22220","language":[{"iso":"eng"}],"keyword":["2D materials","bifunctional oxygen electrocatalysts","black phosphorus","oxygen evolution reaction","zinc–air batteries"],"issue":"20","citation":{"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","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} }","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.","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.","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","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.","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."},"intvolume":" 33","page":"2008752","year":"2021","date_created":"2021-05-21T12:38:41Z","author":[{"first_name":"Xia","last_name":"Wang","full_name":"Wang, Xia"},{"full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","first_name":"Ramya"},{"first_name":"Christine Joy","full_name":"Querebillo, Christine Joy","last_name":"Querebillo"},{"first_name":"Zhongquan","full_name":"Liao, Zhongquan","last_name":"Liao"},{"full_name":"Li, Dongqi","last_name":"Li","first_name":"Dongqi"},{"first_name":"Kui","full_name":"Lin, Kui","last_name":"Lin"},{"full_name":"Hantusch, Martin","last_name":"Hantusch","first_name":"Martin"},{"last_name":"Sofer","full_name":"Sofer, Zdeněk","first_name":"Zdeněk"},{"first_name":"Baohua","full_name":"Li, Baohua","last_name":"Li"},{"full_name":"Zschech, Ehrenfried","last_name":"Zschech","first_name":"Ehrenfried"},{"first_name":"Inez M.","last_name":"Weidinger","full_name":"Weidinger, Inez M."},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"first_name":"Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","id":"71051","full_name":"Mirhosseini, Hossein"},{"full_name":"Yu, Minghao","last_name":"Yu","first_name":"Minghao"},{"full_name":"Feng, Xinliang","last_name":"Feng","first_name":"Xinliang"}],"volume":33,"date_updated":"2022-07-21T09:25:33Z","doi":"https://doi.org/10.1002/adma.202008752","title":"Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions"},{"year":"2021","citation":{"short":"A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432.","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} }","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."},"intvolume":" 23","page":"6422-6432","title":"Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study","doi":"10.1039/D0CP06185A","publisher":"The Royal Society of Chemistry","date_updated":"2022-07-21T09:26:33Z","date_created":"2022-01-31T11:00:05Z","author":[{"last_name":"Ghasemi","full_name":"Ghasemi, Alireza","id":"77282","first_name":"Alireza"},{"full_name":"Mirhosseini, Hossein","id":"71051","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"}],"volume":23,"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"}],"status":"public","type":"journal_article","publication":"Phys. Chem. Chem. Phys.","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"29700","user_id":"71051","department":[{"_id":"304"}]},{"issue":"28","publication_identifier":{"issn":["1433-7851","1521-3773"]},"publication_status":"published","page":"15371-15375","intvolume":" 60","citation":{"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.","ama":"Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215","apa":"Gurinov, A., Sieland, B., Kuzhelev, A., Elgabarty, H., Kühne, T., Prisner, T., Paradies, J., Baldus, M., Ivanov, K. L., & Pylaeva, S. (2021). Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition, 60(28), 15371–15375. https://doi.org/10.1002/anie.202103215","mla":"Gurinov, Andrei, et al. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition, vol. 60, no. 28, Wiley, 2021, pp. 15371–75, doi:10.1002/anie.202103215.","short":"A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition 60 (2021) 15371–15375.","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} }"},"year":"2021","volume":60,"author":[{"first_name":"Andrei","last_name":"Gurinov","full_name":"Gurinov, Andrei"},{"first_name":"Benedikt","last_name":"Sieland","full_name":"Sieland, Benedikt"},{"last_name":"Kuzhelev","full_name":"Kuzhelev, Andrey","first_name":"Andrey"},{"last_name":"Elgabarty","orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam","id":"60250","first_name":"Hossam"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"full_name":"Prisner, Thomas","last_name":"Prisner","first_name":"Thomas"},{"full_name":"Paradies, Jan","id":"53339","last_name":"Paradies","orcid":"0000-0002-3698-668X","first_name":"Jan"},{"last_name":"Baldus","full_name":"Baldus, Marc","first_name":"Marc"},{"first_name":"Konstantin L.","last_name":"Ivanov","full_name":"Ivanov, Konstantin L."},{"first_name":"Svetlana","last_name":"Pylaeva","full_name":"Pylaeva, Svetlana","id":"78888"}],"date_created":"2022-10-10T08:20:45Z","publisher":"Wiley","date_updated":"2022-12-09T12:19:12Z","doi":"10.1002/anie.202103215","title":"Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids","publication":"Angewandte Chemie International Edition","type":"journal_article","status":"public","department":[{"_id":"613"}],"user_id":"60250","_id":"33653","language":[{"iso":"eng"}],"keyword":["General Chemistry","Catalysis"]},{"_id":"33643","department":[{"_id":"613"}],"user_id":"71051","status":"public","type":"journal_article","doi":"10.1039/d1ta05122a","date_updated":"2022-10-10T08:09:44Z","volume":9,"author":[{"id":"53238","full_name":"Heske, Julian Joachim","last_name":"Heske","first_name":"Julian Joachim"},{"full_name":"Walczak, Ralf","last_name":"Walczak","first_name":"Ralf"},{"first_name":"Jan D.","last_name":"Epping","full_name":"Epping, Jan D."},{"full_name":"Youk, Sol","last_name":"Youk","first_name":"Sol"},{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"full_name":"Antonietti, Markus","last_name":"Antonietti","first_name":"Markus"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"first_name":"Martin","last_name":"Oschatz","full_name":"Oschatz, Martin"}],"page":"22563-22572","intvolume":" 9","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","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.","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.","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"},"publication_identifier":{"issn":["2050-7488","2050-7496"]},"publication_status":"published","keyword":["General Materials Science","Renewable Energy","Sustainability and the Environment","General Chemistry"],"language":[{"iso":"eng"}],"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","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","year":"2021","issue":"39"},{"status":"public","abstract":[{"lang":"eng","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."}],"publication":"Scientific Reports","type":"journal_article","language":[{"iso":"eng"}],"keyword":["Multidisciplinary"],"article_number":"2456","department":[{"_id":"613"}],"user_id":"71051","_id":"33645","intvolume":" 11","citation":{"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","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).","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"},"year":"2021","issue":"1","publication_identifier":{"issn":["2045-2322"]},"publication_status":"published","doi":"10.1038/s41598-021-81635-4","title":"Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy","volume":11,"author":[{"last_name":"Ojha","full_name":"Ojha, Deepak","first_name":"Deepak"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"date_created":"2022-10-10T08:12:00Z","publisher":"Springer Science and Business Media LLC","date_updated":"2022-10-10T08:12:16Z"},{"status":"public","type":"journal_article","user_id":"71051","department":[{"_id":"613"}],"_id":"33644","citation":{"bibtex":"@article{Pylaeva_Marx_Singh_Kühne_Roemelt_Elgabarty_2021, title={Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}, volume={125}, DOI={10.1021/acs.jpca.0c11296}, number={3}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Pylaeva, Svetlana and Marx, Patrick and Singh, Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam}, year={2021}, pages={867–874} }","short":"S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.","mla":"Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A, vol. 125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:10.1021/acs.jpca.0c11296.","apa":"Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., & Elgabarty, H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A, 125(3), 867–874. https://doi.org/10.1021/acs.jpca.0c11296","chicago":"Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt, and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A 125, no. 3 (2021): 867–74. https://doi.org/10.1021/acs.jpca.0c11296.","ieee":"S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” The Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi: 10.1021/acs.jpca.0c11296.","ama":"Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296"},"intvolume":" 125","page":"867-874","publication_status":"published","publication_identifier":{"issn":["1089-5639","1520-5215"]},"doi":"10.1021/acs.jpca.0c11296","author":[{"first_name":"Svetlana","last_name":"Pylaeva","id":"78888","full_name":"Pylaeva, Svetlana"},{"first_name":"Patrick","last_name":"Marx","full_name":"Marx, Patrick"},{"last_name":"Singh","full_name":"Singh, Gurjot","first_name":"Gurjot"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"first_name":"Michael","full_name":"Roemelt, Michael","last_name":"Roemelt"},{"full_name":"Elgabarty, Hossam","id":"60250","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","first_name":"Hossam"}],"volume":125,"date_updated":"2022-10-10T08:11:18Z","publication":"The Journal of Physical Chemistry A","language":[{"iso":"eng"}],"keyword":["Physical and Theoretical Chemistry"],"year":"2021","issue":"3","title":"Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids","date_created":"2022-10-10T08:10:52Z","publisher":"American Chemical Society (ACS)"},{"publication_identifier":{"issn":["2513-0390","2513-0390"]},"publication_status":"published","intvolume":" 4","citation":{"chicago":"Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory and Simulations 4, no. 4 (2021). https://doi.org/10.1002/adts.202000269.","ieee":"J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo,” Advanced Theory and Simulations, vol. 4, no. 4, Art. no. 2000269, 2021, doi: 10.1002/adts.202000269.","ama":"Kessler J, Calcavecchia F, Kühne T. Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations. 2021;4(4). doi:10.1002/adts.202000269","short":"J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021).","bibtex":"@article{Kessler_Calcavecchia_Kühne_2021, title={Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo}, volume={4}, DOI={10.1002/adts.202000269}, number={42000269}, journal={Advanced Theory and Simulations}, publisher={Wiley}, author={Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas}, year={2021} }","mla":"Kessler, Jan, et al. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory and Simulations, vol. 4, no. 4, 2000269, Wiley, 2021, doi:10.1002/adts.202000269.","apa":"Kessler, J., Calcavecchia, F., & Kühne, T. (2021). Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations, 4(4), Article 2000269. https://doi.org/10.1002/adts.202000269"},"volume":4,"author":[{"id":"65425","full_name":"Kessler, Jan","last_name":"Kessler","orcid":"0000-0002-8705-6992","first_name":"Jan"},{"full_name":"Calcavecchia, Francesco","last_name":"Calcavecchia","first_name":"Francesco"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"date_updated":"2022-10-10T08:15:37Z","doi":"10.1002/adts.202000269","type":"journal_article","status":"public","department":[{"_id":"613"}],"user_id":"71051","_id":"33649","article_number":"2000269","issue":"4","year":"2021","date_created":"2022-10-10T08:15:23Z","publisher":"Wiley","title":"Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo","publication":"Advanced Theory and Simulations","language":[{"iso":"eng"}],"keyword":["Multidisciplinary","Modeling and Simulation","Numerical Analysis","Statistics and Probability"]},{"year":"2021","intvolume":" 154","citation":{"chicago":"Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021). https://doi.org/10.1063/5.0037319.","ieee":"A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” The Journal of Chemical Physics, vol. 154, no. 7, Art. no. 074107, 2021, doi: 10.1063/5.0037319.","ama":"Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7). doi:10.1063/5.0037319","apa":"Ghasemi, A., & Kühne, T. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), Article 074107. https://doi.org/10.1063/5.0037319","bibtex":"@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7074107}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ghasemi, Alireza and Kühne, Thomas}, year={2021} }","mla":"Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics, vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:10.1063/5.0037319.","short":"A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021)."},"publication_identifier":{"issn":["0021-9606","1089-7690"]},"publication_status":"published","issue":"7","title":"Artificial neural networks for the kinetic energy functional of non-interacting fermions","doi":"10.1063/5.0037319","date_updated":"2022-10-10T08:14:57Z","publisher":"AIP Publishing","volume":154,"author":[{"full_name":"Ghasemi, Alireza","id":"77282","last_name":"Ghasemi","first_name":"Alireza"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"}],"date_created":"2022-10-10T08:14:44Z","status":"public","publication":"The Journal of Chemical Physics","type":"journal_article","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"article_number":"074107","language":[{"iso":"eng"}],"_id":"33648","department":[{"_id":"613"}],"user_id":"71051"},{"abstract":[{"text":"Abstract\r\n Dual-ion batteries are considered to be an emerging viable energy storage technology owing to their safety, high power capability, low cost, and scalability. Intercalation of anions into a graphite positive electrode provides high operating voltage and improved energy density to such dual-ion batteries. In this work, we have performed a combinatorial study of graphite intercalation compounds considering four anions, namely hexafluorophosphate (PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n ), perchlorate (ClO\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 4\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n ), bis(fluorosulfonyl)imide (FSI−), and bis(trifluoromethanesulfonyl)imide (TFSI−), via first-principles calculations. The structural properties and energetics of the intercalation compounds are compared based on different sizes, geometries, and the physical and chemical properties of the intercalated anions. The staging mechanism of anion intercalation into graphite and the specific capacities, and voltage profiles of the intercalated compounds are investigated. A comparison regarding battery electrochemistry is also done with available experimental observations. Our calculated intercalation energies and voltage profiles show that the initial anion intercalation into graphite is less favorable than subsequent ones for all the anions considered in this study. Although the effect of the size of anions in a graphite cathode on various properties of the intercalated compounds is not as significant as the size of cations in a graphite anode, some distinction between the studied anions can still be made. Among the studied anions, the intercalation compounds based on PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n are the most stable ones. These PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n anions cause relatively small structural deformations of the graphite and have the highest oxidative ability, highest onset voltage, and highest diffusion barrier along the graphene sheets. The overall small diffusion barriers of the anions within graphite explain the high rate capability of dual-ion batteries.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Materials Research Express","article_number":"085502","keyword":["Metals and Alloys","Polymers and Plastics","Surfaces","Coatings and Films","Biomaterials","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}],"_id":"33655","user_id":"71051","department":[{"_id":"613"}],"year":"2021","citation":{"apa":"Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., & Kühne, T. (2021). A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express, 8(8), Article 085502. https://doi.org/10.1088/2053-1591/ac1965","short":"M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021).","mla":"Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express, vol. 8, no. 8, 085502, IOP Publishing, 2021, doi:10.1088/2053-1591/ac1965.","bibtex":"@article{Chugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title={A combinatorial study of electrochemical anion intercalation into graphite}, volume={8}, DOI={10.1088/2053-1591/ac1965}, number={8085502}, journal={Materials Research Express}, publisher={IOP Publishing}, author={Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }","ama":"Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express. 2021;8(8). doi:10.1088/2053-1591/ac1965","ieee":"M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,” Materials Research Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.","chicago":"Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965."},"intvolume":" 8","publication_status":"published","publication_identifier":{"issn":["2053-1591"]},"issue":"8","title":"A combinatorial study of electrochemical anion intercalation into graphite","doi":"10.1088/2053-1591/ac1965","publisher":"IOP Publishing","date_updated":"2022-10-10T08:23:07Z","date_created":"2022-10-10T08:22:50Z","author":[{"last_name":"Chugh","id":"71511","full_name":"Chugh, Manjusha","first_name":"Manjusha"},{"last_name":"Jain","full_name":"Jain, Mitisha","first_name":"Mitisha"},{"last_name":"Wang","full_name":"Wang, Gang","first_name":"Gang"},{"last_name":"Nia","full_name":"Nia, Ali Shaygan","first_name":"Ali Shaygan"},{"orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051","first_name":"Hossein"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"volume":8},{"article_number":"1212","keyword":["Electrical and Electronic Engineering","Mechanical Engineering","Control and Systems Engineering"],"language":[{"iso":"eng"}],"_id":"33658","user_id":"71051","department":[{"_id":"613"}],"abstract":[{"text":"We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizability of the system is expressed as a sum over Wannier polarizabilities. The assignment is then based on the calculation of partial Raman activities arising from self- and/or cross-correlations between different types of Wannier functions in the system. Different types of Wannier functions can be distinguished based on their spatial spread. To demonstrate the predictive power of this approach, we applied it to the case of a cyclohexane molecule in the gas phase and were able to fully assign the simulated Raman peaks.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Micromachines","title":"Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase","doi":"10.3390/mi12101212","publisher":"MDPI AG","date_updated":"2022-10-10T08:24:57Z","date_created":"2022-10-10T08:24:47Z","author":[{"full_name":"Partovi-Azar, Pouya","last_name":"Partovi-Azar","first_name":"Pouya"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"}],"volume":12,"year":"2021","citation":{"bibtex":"@article{Partovi-Azar_Kühne_2021, title={Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase}, volume={12}, DOI={10.3390/mi12101212}, number={101212}, journal={Micromachines}, publisher={MDPI AG}, author={Partovi-Azar, Pouya and Kühne, Thomas}, year={2021} }","short":"P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).","mla":"Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” Micromachines, vol. 12, no. 10, 1212, MDPI AG, 2021, doi:10.3390/mi12101212.","apa":"Partovi-Azar, P., & Kühne, T. (2021). Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines, 12(10), Article 1212. https://doi.org/10.3390/mi12101212","ama":"Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines. 2021;12(10). doi:10.3390/mi12101212","ieee":"P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase,” Micromachines, vol. 12, no. 10, Art. no. 1212, 2021, doi: 10.3390/mi12101212.","chicago":"Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” Micromachines 12, no. 10 (2021). https://doi.org/10.3390/mi12101212."},"intvolume":" 12","publication_status":"published","publication_identifier":{"issn":["2072-666X"]},"issue":"10"},{"title":"Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials","publisher":"American Chemical Society (ACS)","date_created":"2022-10-10T08:17:26Z","year":"2021","issue":"25","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}],"publication":"The Journal of Physical Chemistry C","doi":"10.1021/acs.jpcc.1c03947","date_updated":"2022-10-10T08:18:22Z","volume":125,"author":[{"first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K.","last_name":"Sahoo"},{"full_name":"Teixeira, Ivo F.","last_name":"Teixeira","first_name":"Ivo F."},{"last_name":"Naik","full_name":"Naik, Aakash","first_name":"Aakash"},{"last_name":"Heske","full_name":"Heske, Julian Joachim","id":"53238","first_name":"Julian Joachim"},{"last_name":"Cruz","full_name":"Cruz, Daniel","first_name":"Daniel"},{"full_name":"Antonietti, Markus","last_name":"Antonietti","first_name":"Markus"},{"full_name":"Savateev, Aleksandr","last_name":"Savateev","first_name":"Aleksandr"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"page":"13749-13758","intvolume":" 125","citation":{"apa":"Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti, M., Savateev, A., & Kühne, T. (2021). Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C, 125(25), 13749–13758. https://doi.org/10.1021/acs.jpcc.1c03947","short":"S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.","bibtex":"@article{Sahoo_Teixeira_Naik_Heske_Cruz_Antonietti_Savateev_Kühne_2021, title={Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials}, volume={125}, DOI={10.1021/acs.jpcc.1c03947}, number={25}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik, Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev, Aleksandr and Kühne, Thomas}, year={2021}, pages={13749–13758} }","mla":"Sahoo, Sudhir K., et al. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C, vol. 125, no. 25, American Chemical Society (ACS), 2021, pp. 13749–58, doi:10.1021/acs.jpcc.1c03947.","ama":"Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C. 2021;125(25):13749-13758. doi:10.1021/acs.jpcc.1c03947","ieee":"S. K. Sahoo et al., “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” The Journal of Physical Chemistry C, vol. 125, no. 25, pp. 13749–13758, 2021, doi: 10.1021/acs.jpcc.1c03947.","chicago":"Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C 125, no. 25 (2021): 13749–58. https://doi.org/10.1021/acs.jpcc.1c03947."},"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","_id":"33651","department":[{"_id":"613"}],"user_id":"71051","status":"public","type":"journal_article"},{"_id":"33657","department":[{"_id":"613"}],"user_id":"71051","keyword":["Computational Mathematics","General Physics and Astronomy","Mechanics of Materials","General Materials Science","General Chemistry","General Computer Science"],"article_number":"110567","language":[{"iso":"eng"}],"publication":"Computational Materials Science","type":"journal_article","status":"public","publisher":"Elsevier BV","date_updated":"2022-10-10T08:24:13Z","volume":197,"date_created":"2022-10-10T08:23:50Z","author":[{"full_name":"Mirhosseini, Hossein","id":"71051","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","first_name":"Hossein"},{"full_name":"Tahmasbi, Hossein","last_name":"Tahmasbi","first_name":"Hossein"},{"last_name":"Kuchana","full_name":"Kuchana, Sai Ram","first_name":"Sai Ram"},{"first_name":"Alireza","last_name":"Ghasemi","id":"77282","full_name":"Ghasemi, Alireza"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"}],"title":"An automated approach for developing neural network interatomic potentials with FLAME","doi":"10.1016/j.commatsci.2021.110567","publication_identifier":{"issn":["0927-0256"]},"publication_status":"published","year":"2021","intvolume":" 197","citation":{"apa":"Mirhosseini, H., Tahmasbi, H., Kuchana, S. R., Ghasemi, A., & Kühne, T. (2021). An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science, 197, Article 110567. https://doi.org/10.1016/j.commatsci.2021.110567","short":"H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational Materials Science 197 (2021).","bibtex":"@article{Mirhosseini_Tahmasbi_Kuchana_Ghasemi_Kühne_2021, title={An automated approach for developing neural network interatomic potentials with FLAME}, volume={197}, DOI={10.1016/j.commatsci.2021.110567}, number={110567}, journal={Computational Materials Science}, publisher={Elsevier BV}, author={Mirhosseini, Hossein and Tahmasbi, Hossein and Kuchana, Sai Ram and Ghasemi, Alireza and Kühne, Thomas}, year={2021} }","mla":"Mirhosseini, Hossein, et al. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science, vol. 197, 110567, Elsevier BV, 2021, doi:10.1016/j.commatsci.2021.110567.","ama":"Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science. 2021;197. doi:10.1016/j.commatsci.2021.110567","ieee":"H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An automated approach for developing neural network interatomic potentials with FLAME,” Computational Materials Science, vol. 197, Art. no. 110567, 2021, doi: 10.1016/j.commatsci.2021.110567.","chicago":"Mirhosseini, Hossein, Hossein Tahmasbi, Sai Ram Kuchana, Alireza Ghasemi, and Thomas Kühne. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science 197 (2021). https://doi.org/10.1016/j.commatsci.2021.110567."}},{"department":[{"_id":"613"}],"user_id":"71051","_id":"33654","language":[{"iso":"eng"}],"publication":"Terahertz Emitters, Receivers, and Applications XII","type":"conference","status":"public","editor":[{"first_name":"Manijeh","full_name":"Razeghi, Manijeh","last_name":"Razeghi"},{"full_name":"Baranov, Alexei N.","last_name":"Baranov","first_name":"Alexei N."}],"date_created":"2022-10-10T08:21:46Z","author":[{"last_name":"Balos","full_name":"Balos, Vasileios","first_name":"Vasileios"},{"id":"60250","full_name":"Elgabarty, Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481","first_name":"Hossam"},{"full_name":"Wolf, Martin","last_name":"Wolf","first_name":"Martin"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Netz, Roland","last_name":"Netz","first_name":"Roland"},{"full_name":"Bonthuis, Douwe Jan","last_name":"Bonthuis","first_name":"Douwe Jan"},{"full_name":"Kaliannan, Naveen","last_name":"Kaliannan","first_name":"Naveen"},{"full_name":"Loche, Philip","last_name":"Loche","first_name":"Philip"},{"full_name":"Kampfrath, Tobias","last_name":"Kampfrath","first_name":"Tobias"},{"full_name":"Sajadi, Mohsen","last_name":"Sajadi","first_name":"Mohsen"}],"date_updated":"2022-10-10T08:22:17Z","publisher":"SPIE","doi":"10.1117/12.2594143","title":"Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields","publication_status":"published","citation":{"apa":"Balos, V., Elgabarty, H., Wolf, M., Kühne, T., Netz, R., Bonthuis, D. J., Kaliannan, N., Loche, P., Kampfrath, T., & Sajadi, M. (2021). Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In M. Razeghi & A. N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII. SPIE. https://doi.org/10.1117/12.2594143","bibtex":"@inproceedings{Balos_Elgabarty_Wolf_Kühne_Netz_Bonthuis_Kaliannan_Loche_Kampfrath_Sajadi_2021, title={Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields}, DOI={10.1117/12.2594143}, booktitle={Terahertz Emitters, Receivers, and Applications XII}, publisher={SPIE}, author={Balos, Vasileios and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Netz, Roland and Bonthuis, Douwe Jan and Kaliannan, Naveen and Loche, Philip and Kampfrath, Tobias and Sajadi, Mohsen}, editor={Razeghi, Manijeh and Baranov, Alexei N.}, year={2021} }","mla":"Balos, Vasileios, et al. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov, SPIE, 2021, doi:10.1117/12.2594143.","short":"V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.","ieee":"V. Balos et al., “Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields,” in Terahertz Emitters, Receivers, and Applications XII, 2021, doi: 10.1117/12.2594143.","chicago":"Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz, Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” In Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021. https://doi.org/10.1117/12.2594143.","ama":"Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov AN, eds. Terahertz Emitters, Receivers, and Applications XII. SPIE; 2021. doi:10.1117/12.2594143"},"year":"2021"},{"type":"journal_article","publication":"Carbon","status":"public","user_id":"71051","department":[{"_id":"613"}],"_id":"33656","language":[{"iso":"eng"}],"keyword":["General Chemistry","General Materials Science"],"publication_status":"published","publication_identifier":{"issn":["0008-6223"]},"citation":{"apa":"Wang, M., Ranjbar, A., Kühne, T., Belosludov, R. V., Kawazoe, Y., & Liang, Y. (2021). A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. Carbon, 181, 370–378. https://doi.org/10.1016/j.carbon.2021.05.026","bibtex":"@article{Wang_Ranjbar_Kühne_Belosludov_Kawazoe_Liang_2021, title={A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states}, volume={181}, DOI={10.1016/j.carbon.2021.05.026}, journal={Carbon}, publisher={Elsevier BV}, author={Wang, Mengying and Ranjbar, Ahmad and Kühne, Thomas and Belosludov, Rodion V. and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2021}, pages={370–378} }","mla":"Wang, Mengying, et al. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” Carbon, vol. 181, Elsevier BV, 2021, pp. 370–78, doi:10.1016/j.carbon.2021.05.026.","short":"M. Wang, A. Ranjbar, T. Kühne, R.V. Belosludov, Y. Kawazoe, Y. Liang, Carbon 181 (2021) 370–378.","ieee":"M. Wang, A. Ranjbar, T. Kühne, R. V. Belosludov, Y. Kawazoe, and Y. Liang, “A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states,” Carbon, vol. 181, pp. 370–378, 2021, doi: 10.1016/j.carbon.2021.05.026.","chicago":"Wang, Mengying, Ahmad Ranjbar, Thomas Kühne, Rodion V. Belosludov, Yoshiyuki Kawazoe, and Yunye Liang. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” Carbon 181 (2021): 370–78. https://doi.org/10.1016/j.carbon.2021.05.026.","ama":"Wang M, Ranjbar A, Kühne T, Belosludov RV, Kawazoe Y, Liang Y. A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. Carbon. 2021;181:370-378. doi:10.1016/j.carbon.2021.05.026"},"page":"370-378","intvolume":" 181","year":"2021","author":[{"last_name":"Wang","full_name":"Wang, Mengying","first_name":"Mengying"},{"first_name":"Ahmad","last_name":"Ranjbar","full_name":"Ranjbar, Ahmad"},{"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":"Yoshiyuki","last_name":"Kawazoe","full_name":"Kawazoe, Yoshiyuki"},{"first_name":"Yunye","last_name":"Liang","full_name":"Liang, Yunye"}],"date_created":"2022-10-10T08:23:22Z","volume":181,"publisher":"Elsevier BV","date_updated":"2022-10-10T08:23:35Z","doi":"10.1016/j.carbon.2021.05.026","title":"A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states"},{"citation":{"ama":"Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials. 2021;5(1). doi:10.1088/2515-7639/ac363d","chicago":"Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.","ieee":"A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts for water splitting by visible light,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi: 10.1088/2515-7639/ac363d.","short":"A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).","bibtex":"@article{Ranjbar_Mirhosseini_Kühne_2021, title={On topological materials as photocatalysts for water splitting by visible light}, volume={5}, DOI={10.1088/2515-7639/ac363d}, number={1015001}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }","mla":"Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials, vol. 5, no. 1, 015001, IOP Publishing, 2021, doi:10.1088/2515-7639/ac363d.","apa":"Ranjbar, A., Mirhosseini, H., & Kühne, T. (2021). On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials, 5(1), Article 015001. https://doi.org/10.1088/2515-7639/ac363d"},"intvolume":" 5","year":"2021","issue":"1","publication_status":"published","publication_identifier":{"issn":["2515-7639"]},"doi":"10.1088/2515-7639/ac363d","title":"On topological materials as photocatalysts for water splitting by visible light","date_created":"2022-10-10T08:25:19Z","author":[{"last_name":"Ranjbar","full_name":"Ranjbar, Ahmad","first_name":"Ahmad"},{"full_name":"Mirhosseini, Hossein","id":"71051","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","first_name":"Hossein"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"volume":5,"date_updated":"2022-10-10T08:25:30Z","publisher":"IOP Publishing","status":"public","abstract":[{"lang":"eng","text":"Abstract\r\n We performed a virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated usingthe hybrid density functional theory including exact Hartree–Fock exchange. Our final list contains materials which have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes."}],"type":"journal_article","publication":"Journal of Physics: Materials","language":[{"iso":"eng"}],"article_number":"015001","keyword":["Condensed Matter Physics","General Materials Science","Atomic and Molecular Physics","and Optics"],"user_id":"71051","department":[{"_id":"613"}],"_id":"33659"}]