Thomas Kühne

thomas.kuehne@uni-paderborn.de
ID
49079

83 Publications

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[83]
2023 | Conference Paper | LibreCat-ID: 43228
@inproceedings{Wu_Kenter_Schade_Kühne_Plessl_2023, title={Computing and Compressing Electron Repulsion Integrals on FPGAs}, DOI={10.1109/FCCM57271.2023.00026}, booktitle={2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)}, author={Wu, Xin and Kenter, Tobias and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2023}, pages={162–173} }
LibreCat | DOI | Download (ext.) | arXiv
 
[82]
2023 | Journal Article | LibreCat-ID: 45361 | OA
@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics}, DOI={10.1177/10943420231177631}, number={109434202311776}, journal={The International Journal of High Performance Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2023} }
LibreCat | DOI | Download (ext.)
 
[81]
2023 | Preprint | LibreCat-ID: 40982
@article{Nowakowski_Huber-Gedert_Elgabarty_Kubicki_Kertem_Lindner_Khakhulin_Lima_Choi_Biednov_et al._2023, title={Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad}, journal={arxiv}, author={Nowakowski, Michał and Huber-Gedert, Marina and Elgabarty, Hossam and Kubicki, Jacek and Kertem, Ahmet and Lindner, Natalia and Khakhulin, Dimitry and Lima, Frederico Alves and Choi, Tae-Kyu and Biednov, Mykola and et al.}, year={2023} }
LibreCat
 
[80]
2022 | Journal Article | LibreCat-ID: 34300
@article{Balos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title={Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water}, volume={14}, DOI={10.1038/s41557-022-00977-2}, number={9}, journal={Nature Chemistry}, publisher={Springer Science and Business Media LLC}, author={Balos, Vasileios and Kaliannan, Naveen Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2022}, pages={1031–1037} }
LibreCat | DOI
 
[79]
2022 | Journal Article | LibreCat-ID: 33679
@article{Zhang_Ruan_Yu_Gao_Berger_Forró_Watanabe_Taniguchi_Ranjbar_Belosludov_et al._2022, title={Second-harmonic generation in atomically thin <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions}, volume={105}, DOI={10.1103/physrevb.105.085409}, number={8085409}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Zhang, Ruiming and Ruan, Wei and Yu, Junyao and Gao, Libo and Berger, Helmuth and Forró, László and Watanabe, Kenji and Taniguchi, Takashi and Ranjbar, Ahmad and Belosludov, Rodion V. and et al.}, year={2022} }
LibreCat | DOI
 
[78]
2022 | Journal Article | LibreCat-ID: 33682
@article{Khazaei_Ranjbar_Kang_Liang_Khaledialidusti_Bae_Raebiger_Wang_Han_Mizoguchi_et al._2022, title={Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators}, volume={32}, DOI={10.1002/adfm.202110930}, number={202110930}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Khazaei, Mohammad and Ranjbar, Ahmad and Kang, Yoon‐Gu and Liang, Yunye and Khaledialidusti, Rasoul and Bae, Soungmin and Raebiger, Hannes and Wang, Vei and Han, Myung Joon and Mizoguchi, Hiroshi and et al.}, year={2022} }
LibreCat | DOI
 
[77]
2022 | Journal Article | LibreCat-ID: 33676
@article{Schulze Lammers_López-Salas_Stein Siena_Mirhosseini_Yesilpinar_Heske_Kühne_Fuchs_Antonietti_Mönig_2022, title={Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks}, volume={16}, DOI={10.1021/acsnano.2c04439}, number={9}, journal={ACS Nano}, publisher={American Chemical Society (ACS)}, author={Schulze Lammers, Bertram and López-Salas, Nieves and Stein Siena, Julya and Mirhosseini, Hossein and Yesilpinar, Damla and Heske, Julian Joachim and Kühne, Thomas and Fuchs, Harald and Antonietti, Markus and Mönig, Harry}, year={2022}, pages={14284–14296} }
LibreCat | DOI
 
[76]
2022 | Preprint | LibreCat-ID: 33678
@article{Henao Aristizabal_Gohar_Whilhelm_Kühne_2022, title={On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.}, publisher={American Chemical Society (ACS)}, author={Henao Aristizabal, Andres and Gohar, Yomna and Whilhelm, René and Kühne, Thomas}, year={2022} }
LibreCat
 
[75]
2022 | Journal Article | LibreCat-ID: 33680
@article{Khajehpasha_Finkler_Kühne_Ghasemi_2022, title={CENT2: Improved charge equilibration via neural network technique}, volume={105}, DOI={10.1103/physrevb.105.144106}, number={14144106}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Khajehpasha, Ehsan Rahmatizad and Finkler, Jonas A. and Kühne, Thomas and Ghasemi, Alireza}, year={2022} }
LibreCat | DOI
 
[74]
2022 | Journal Article | LibreCat-ID: 33686
@article{Elizabeth_Sahoo_Phirke_Kodalle_Kühne_Audinot_Wirtz_Redinger_Kaufmann_Mirhosseini_et al._2022, title={Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers}, volume={14}, DOI={10.1021/acsami.2c08257}, number={29}, journal={ACS Applied Materials &amp; Interfaces}, publisher={American Chemical Society (ACS)}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Phirke, Himanshu and Kodalle, Tim and Kühne, Thomas and Audinot, Jean-Nicolas and Wirtz, Tom and Redinger, Alex and Kaufmann, Christian A. and Mirhosseini, Hossein and et al.}, year={2022}, pages={34101–34112} }
LibreCat | DOI
 
[73]
2022 | Journal Article | LibreCat-ID: 33689
@article{Raghuwanshi_Chugh_Sozzi_Kanevce_Kühne_Mirhosseini_Wuerz_Cojocaru‐Mirédin_2022, title={Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells}, volume={34}, DOI={10.1002/adma.202203954}, number={372203954}, journal={Advanced Materials}, publisher={Wiley}, author={Raghuwanshi, Mohit and Chugh, Manjusha and Sozzi, Giovanna and Kanevce, Ana and Kühne, Thomas and Mirhosseini, Hossein and Wuerz, Roland and Cojocaru‐Mirédin, Oana}, year={2022} }
LibreCat | DOI
 
[72]
2022 | Journal Article | LibreCat-ID: 33690
@article{Ibaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022, title={Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}, volume={126}, DOI={10.1021/acs.jpcc.2c02984}, number={38}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Ibaceta-Jaña, Josefa and Chugh, Manjusha and Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka, Bernd and Wagner, Markus R. and Muydinov, Ruslan}, year={2022}, pages={16215–16226} }
LibreCat | DOI
 
[71]
2022 | Journal Article | LibreCat-ID: 33683
@article{Lepre_Heske_Nowakowski_Scoppola_Zizak_Heil_Kühne_Antonietti_López-Salas_Albero_2022, title={Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid}, volume={97}, DOI={10.1016/j.nanoen.2022.107191}, number={107191}, journal={Nano Energy}, publisher={Elsevier BV}, author={Lepre, Enrico and Heske, Julian Joachim and Nowakowski, Michal and Scoppola, Ernesto and Zizak, Ivo and Heil, Tobias and Kühne, Thomas and Antonietti, Markus and López-Salas, Nieves and Albero, Josep}, year={2022} }
LibreCat | DOI
 
[70]
2022 | Research Data | LibreCat-ID: 33688
@book{Balos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title={Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water}, DOI={10.5281/ZENODO.6514905}, publisher={LibreCat University}, author={Balos, Vasileios and Kaliannan, Naveen Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2022} }
LibreCat | DOI
 
[69]
2022 | Journal Article | LibreCat-ID: 33687
@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} }
LibreCat | DOI
 
[68]
2022 | Journal Article | LibreCat-ID: 33691
@article{de los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022, title={Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS}, volume={604}, DOI={10.1016/j.apsusc.2022.154525}, number={154525}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={de los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla, Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne, Thomas and Grundmeier, Guido}, year={2022} }
LibreCat | DOI
 
[67]
2022 | Journal Article | LibreCat-ID: 33685 | OA
@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} }
LibreCat | DOI | Download (ext.)
 
[66]
2022 | Preprint | LibreCat-ID: 33493
@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} }
LibreCat | arXiv
 
[65]
2022 | Preprint | LibreCat-ID: 32404
@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} }
LibreCat | Download (ext.) | arXiv
 
[64]
2022 | Journal Article | LibreCat-ID: 33226 | OA
@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} }
LibreCat | DOI | Download (ext.)
 
[63]
2022 | Preprint | LibreCat-ID: 46275
@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} }
LibreCat | arXiv
 
[62]
2022 | Journal Article | LibreCat-ID: 33684 | OA
@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} }
LibreCat | DOI | Download (ext.)
 
[61]
2021 | Journal Article | LibreCat-ID: 21207
@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} }
LibreCat | DOI
 
[60]
2021 | Journal Article | LibreCat-ID: 22220
@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} }
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 29700
@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} }
LibreCat | DOI
 
[58]
2021 | Journal Article | LibreCat-ID: 33653
@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} }
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 33643
@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} }
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 33645
@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} }
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 33644
@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} }
LibreCat | DOI
 
[54]
2021 | Journal Article | LibreCat-ID: 33649
@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} }
LibreCat | DOI
 
[53]
2021 | Journal Article | LibreCat-ID: 33648
@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} }
LibreCat | DOI
 
[52]
2021 | Journal Article | LibreCat-ID: 33655
@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} }
LibreCat | DOI
 
[51]
2021 | Journal Article | LibreCat-ID: 33658
@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} }
LibreCat | DOI
 
[50]
2021 | Journal Article | LibreCat-ID: 33651
@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} }
LibreCat | DOI
 
[49]
2021 | Journal Article | LibreCat-ID: 33657
@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} }
LibreCat | DOI
 
[48]
2021 | Conference Paper | LibreCat-ID: 33654
@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} }
LibreCat | DOI
 
[47]
2021 | Journal Article | LibreCat-ID: 33656
@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} }
LibreCat | DOI
 
[46]
2021 | Journal Article | LibreCat-ID: 33659
@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} }
LibreCat | DOI
 
[45]
2021 | Journal Article | LibreCat-ID: 33681
@article{da Silva_Silva_Xue_Lo_Tarakina_Nunes_Adler_Sahoo_Bahnemann_López-Salas_et al._2021, title={Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst}, volume={304}, DOI={10.1016/j.apcatb.2021.120965}, number={120965}, journal={Applied Catalysis B: Environmental}, publisher={Elsevier BV}, author={da Silva, Marcos A.R. and Silva, Ingrid F. and Xue, Qi and Lo, Benedict T.W. and Tarakina, Nadezda V. and Nunes, Barbara N. and Adler, Peter and Sahoo, Sudhir K. and Bahnemann, Detlef W. and López-Salas, Nieves and et al.}, year={2021} }
LibreCat | DOI
 
[44]
2021 | Journal Article | LibreCat-ID: 33675
@article{Mai_Maniar_Zysk_Schöbel_Kühne_Loos_Devi_2021, title={Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum}, volume={51}, DOI={10.1039/d1dt03753f}, number={4}, journal={Dalton Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Mai, Lukas and Maniar, Dina and Zysk, Frederik and Schöbel, Judith and Kühne, Thomas and Loos, Katja and Devi, Anjana}, year={2021}, pages={1384–1394} }
LibreCat | DOI
 
[43]
2021 | Book Chapter | LibreCat-ID: 29936
@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing}, DOI={10.1007/978-3-030-79025-7_21}, booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications}, publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }
LibreCat | DOI
 
[42]
2020 | Journal Article | LibreCat-ID: 19680
@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290}, journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}, year={2020}, pages={168290} }
LibreCat | DOI
 
[41]
2020 | Journal Article | LibreCat-ID: 19823
@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020, title={Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={https://doi.org/10.1016/j.actamat.2020.09.028}, journal={Acta Materialia}, author={Elizabeth, Amala and Conradi, Hauke and K. Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}, year={2020} }
LibreCat | DOI
 
[40]
2020 | Journal Article | LibreCat-ID: 21239
@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon}, volume={3}, DOI={10.1021/acsaem.0c01740}, number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069} }
LibreCat | DOI
 
[39]
2020 | Journal Article | LibreCat-ID: 21241
@article{Wiebeler_Kormath Madam Raghupathy_Mirhosseini_Kühne_2020, title={Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors}, volume={4}, DOI={10.1088/2515-7639/abc762}, number={1}, journal={Journal of Physics: Materials}, publisher={{IOP} Publishing}, author={Wiebeler, Hendrik and Kormath Madam Raghupathy, Ramya and Mirhosseini, S. Hossein and Kühne, Thomas}, year={2020}, pages={015004} }
LibreCat | DOI
 
[38]
2020 | Journal Article | LibreCat-ID: 17379
@article{Kumar Sahoo_Heske_Azadi_Zhang_V  Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020, title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials}, volume={10}, DOI={10.1038/s41598-020-62638-z}, number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir and Heske, Julian Joachim and Azadi, Sam and Zhang, Zhenzhe and V  Tarakina, Nadezda and Oschatz, Martin and Z. Khaliullin, Rustam and Antonietti, Markus and Kühne, Thomas}, year={2020} }
LibreCat | DOI
 
[37]
2020 | Journal Article | LibreCat-ID: 19844
@article{Elizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020, title={ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces}, volume={4}, DOI={10.1103/PhysRevMaterials.4.063401}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi, Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini, Hossein and Mönig, Harry}, year={2020}, pages={063401} }
LibreCat | DOI
 
[36]
2020 | Journal Article | LibreCat-ID: 21112
@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020, title={In silico investigation of Cu(In,Ga)Se2-based solar cells}, volume={22}, DOI={10.1039/D0CP04712K}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Mirhosseini, S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas}, year={2020}, pages={26682–26701} }
LibreCat | DOI
 
[35]
2020 | Journal Article | LibreCat-ID: 21240
@article{Yu_Chandrasekhar_Kormath Madam Raghupathy_Ly_Zhang_Dmitrieva_Liang_Lu_Kühne_Mirhosseini_et al._2020, title={A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices}, volume={142}, DOI={10.1021/jacs.0c07992}, number={46}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society}, author={Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein and et al.}, year={2020}, pages={19570–19578} }
LibreCat | DOI
 
[34]
2020 | Journal Article | LibreCat-ID: 17374
@article{Ibaceta-Jaña_Muydinov_Rosado_Mirhosseini_Chugh_Nazarenko_Dirin_Heinrich_Wagner_Kühne_et al._2020, title={Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy}, volume={22}, DOI={10.1039/C9CP06568G}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ibaceta-Jaña, Josefa and Muydinov, Ruslan and Rosado, Pamela and Mirhosseini, Hossein and Chugh, Manjusha and Nazarenko, Olga and Dirin, Dmitry N. and Heinrich, Dirk and Wagner, Markus R. and Kühne, Thomas and et al.}, year={2020}, pages={5604–5614} }
LibreCat | DOI
 
[33]
2020 | Journal Article | LibreCat-ID: 17376
@article{Schöppe_Schönherr_Chugh_Mirhosseini_Jackson_Wuerz_Ritzer_Johannes_Martínez-Criado_Wisniewski_et al._2020, title={Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells}, volume={71}, DOI={https://doi.org/10.1016/j.nanoen.2020.104622}, journal={Nano Energy}, author={Schöppe, Philipp and Schönherr, Sven and Chugh, Manjusha and Mirhosseini, Hossein and Jackson, Philip and Wuerz, Roland and Ritzer, Maurizio and Johannes, Andreas and Martínez-Criado, Gema and Wisniewski, Wolfgang and et al.}, year={2020}, pages={104622} }
LibreCat | DOI
 
[32]
2020 | Journal Article | LibreCat-ID: 34302
@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_Kühne_Sajadi_2020, title={Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation}, volume={6}, DOI={10.1126/sciadv.aay7074}, number={17}, journal={Science Advances}, publisher={American Association for the Advancement of Science (AAAS)}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis, Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and Netz, Roland R. and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2020} }
LibreCat | DOI
 
[31]
2020 | Journal Article | LibreCat-ID: 34301
@article{Elgabarty_Kühne_2020, title={Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences}, volume={22}, DOI={10.1039/c9cp06960g}, number={19}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Elgabarty, Hossam and Kühne, Thomas}, year={2020}, pages={10397–10411} }
LibreCat | DOI
 
[30]
2020 | Journal Article | LibreCat-ID: 33646
@article{Majumdar_Sahoo_Parvan_Mirhosseini_Chacko_Wang_Greiner_Kühne_Schlatmann_Lauermann_2020, title={Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study}, volume={538}, DOI={10.1016/j.apsusc.2020.148085}, number={148085}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={Majumdar, I. and Sahoo, S.K. and Parvan, V. and Mirhosseini, Hossein and Chacko, B. and Wang, Y. and Greiner, D. and Kühne, Thomas and Schlatmann, R. and Lauermann, I.}, year={2020} }
LibreCat | DOI
 
[29]
2020 | Journal Article | LibreCat-ID: 33647
@article{Kossmann_Piankova_Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2020, title={Guanine condensates as covalent materials and the concept of cryptopores}, volume={172}, DOI={10.1016/j.carbon.2020.10.047}, journal={Carbon}, publisher={Elsevier BV}, author={Kossmann, Janina and Piankova, Diana and Tarakina, Nadezda V. and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}, year={2020}, pages={497–505} }
LibreCat | DOI
 
[28]
2020 | Journal Article | LibreCat-ID: 41024
@article{Gujt_Zimmer_Zysk_Süß_Felser_Bauer_Kühne_2020, title={Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction}, volume={7}, DOI={10.1063/4.0000008}, number={3034101}, journal={Structural Dynamics}, publisher={AIP Publishing}, author={Gujt, Jure and Zimmer, Peter and Zysk, Frederik and Süß, Vicky and Felser, Claudia and Bauer, Matthias and Kühne, Thomas}, year={2020} }
LibreCat | DOI
 
[27]
2020 | Journal Article | LibreCat-ID: 16277 | OA
@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={10.1063/5.0007045}, number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }
LibreCat | Files available | DOI | Download (ext.) | arXiv
 
[26]
2020 | Conference Paper | LibreCat-ID: 16898
@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={10.1109/SC41405.2020.00084}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }
LibreCat | DOI | Download (ext.) | arXiv
 
[25]
2020 | Journal Article | LibreCat-ID: 12878 | OA
@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={10.3390/computation8020039}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }
LibreCat | DOI | Download (ext.) | arXiv
 
[24]
2019 | Journal Article | LibreCat-ID: 13225
@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={10.1002/cphc.201900839}, number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}, year={2019}, pages={1–6} }
LibreCat | DOI
 
[23]
2019 | Journal Article | LibreCat-ID: 13236
@article{Walczak_Savateev_Heske_Tarakina_Sahoo_Epping_Kühne_Kurpil_Antonietti_Oschatz_2019, title={Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}, DOI={10.1039/C9SE00486F}, journal={Sustainable Energy Fuels}, publisher={The Royal Society of Chemistry}, author={Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}, year={2019} }
LibreCat | DOI
 
[22]
2019 | Journal Article | LibreCat-ID: 15723
@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019, title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}, DOI={10.1021/acs.jpcc.9b08781}, journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }
LibreCat | DOI
 
[21]
2019 | Journal Article | LibreCat-ID: 15726
@article{Chugh_Kühne_Mirhosseini_2019, title={Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries}, DOI={10.1021/acsami.9b02158}, journal={ACS Applied Materials & Interfaces}, author={Chugh, Manjusha and Kühne, Thomas and Mirhosseini, S. Hossein}, year={2019}, pages={14821–14829} }
LibreCat | DOI
 
[20]
2019 | Journal Article | LibreCat-ID: 15725
@article{Kormath Madam Raghupathy_Kühne_Henkelman_Mirhosseini_2019, title={Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations}, DOI={10.1002/adts.201900036}, number={1900036}, journal={Advanced Theory and Simulations}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Henkelman, Graeme and Mirhosseini, Hossein}, year={2019} }
LibreCat | DOI
 
[19]
2019 | Journal Article | LibreCat-ID: 34303
@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={10.1038/s41598-019-46449-5}, number={110002}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Kaliannan, Naveen Kaliannan and Kühne, Thomas}, year={2019} }
LibreCat | DOI
 
[18]
2019 | Journal Article | LibreCat-ID: 21
@article{Richters_Lass_Walther_Plessl_Kühne_2019, title={A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices}, volume={25}, DOI={10.4208/cicp.OA-2018-0053}, number={2}, journal={Communications in Computational Physics}, publisher={Global Science Press}, author={Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas}, year={2019}, pages={564–585} }
LibreCat | DOI | arXiv
 
[17]
2018 | Journal Article | LibreCat-ID: 20
@article{Lass_Kühne_Plessl_2018, title={Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots}, volume={10}, DOI={10.1109/LES.2017.2760923}, number={2}, journal={Embedded Systems Letters}, publisher={IEEE}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2018}, pages={33–36} }
LibreCat | DOI | arXiv
 
[16]
2018 | Journal Article | LibreCat-ID: 13209
@article{Sahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title={Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water}, volume={122}, DOI={10.1021/acs.jpcc.8b06709}, number={37}, journal={J. Phys. Chem. C}, author={Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}, year={2018}, pages={21202–21209} }
LibreCat | DOI
 
[15]
2018 | Journal Article | LibreCat-ID: 13210
@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title={Database screening of ternary chalcogenides for p-type transparent conductors}, volume={30}, DOI={10.1021/acs.chemmater.8b02719}, number={19}, journal={Chemistry of Materials}, publisher={American Chemical Society}, author={Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={6794–6800} }
LibreCat | DOI
 
[14]
2018 | Journal Article | LibreCat-ID: 13208
@article{Kormath Madam Raghupathy_Kühne_Felser_Mirhosseini_2018, title={Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations}, volume={6}, DOI={https://doi.org/10.1039/C7TC05311H }, number={3}, journal={Journal of Materials Chemistry C}, publisher={Royal Society of Chemistry}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={541–549} }
LibreCat | DOI
 
[13]
2018 | Journal Article | LibreCat-ID: 15727
@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2018, title={Properties of Co‐Evaporated RbInSe            2            Thin Films}, DOI={10.1002/pssr.201800564}, number={1800564}, journal={physica status solidi (RRL) – Rapid Research Letters}, author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A. and Gunder, René and Schlatmann, Rutger and Kühne, Thomas and Kaufmann, Christian A. and Mirhosseini, S. Hossein}, year={2018} }
LibreCat | DOI
 
[12]
2018 | Conference Paper | LibreCat-ID: 1590
@inproceedings{Lass_Mohr_Wiebeler_Kühne_Plessl_2018, place={New York, NY, USA}, title={A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices}, DOI={10.1145/3218176.3218231}, booktitle={Proc. Platform for Advanced Scientific Computing (PASC) Conference}, publisher={ACM}, author={Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian}, year={2018} }
LibreCat | DOI | arXiv
 
[11]
2016 | Conference Paper | LibreCat-ID: 169
@inproceedings{Kühne_Hamann_Arifulina_Engels_2016, series={LNCS 9594}, title={Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application}, DOI={10.1007/978-3-319-30668-1_18}, booktitle={Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)}, author={Kühne, Thomas and Hamann, Heiko and Arifulina, Svetlana and Engels, Gregor}, year={2016}, pages={278--293}, collection={LNCS 9594} }
LibreCat | Files available | DOI
 
[10]
2016 | Journal Article | LibreCat-ID: 15734
@article{Ghorbani_Kiss_Mirhosseini_Schmidt_Windeln_Kühne_Felser_2016, title={Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations}, DOI={10.1021/acs.jpcc.5b11022}, journal={The Journal of Physical Chemistry C}, author={Ghorbani, Elaheh and Kiss, Janos and Mirhosseini, Hossein and Schmidt, Markus and Windeln, Johannes and Kühne, Thomas and Felser, Claudia}, year={2016}, pages={2064–2069} }
LibreCat | DOI
 
[9]
2016 | Journal Article | LibreCat-ID: 45766
@article{John_Spura_Kühne_2016, title={Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics}, volume={93}, number={043305}, journal={Phys. Rev. E}, author={John, Christopher and Spura, Thomas and Kühne, Thomas D.}, year={2016} }
LibreCat
 
[8]
2016 | Conference Paper | LibreCat-ID: 25
@inproceedings{Lass_Kühne_Plessl_2016, title={Using Approximate Computing in Scientific Codes}, booktitle={Workshop on Approximate Computing (AC)}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2016} }
LibreCat
 
[7]
2015 | Journal Article | LibreCat-ID: 15736
@article{Ghorbani_Kiss_Mirhosseini_Roma_Schmidt_Windeln_Kühne_Felser_2015, title={Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials}, DOI={10.1021/acs.jpcc.5b07639}, journal={The Journal of Physical Chemistry C}, author={Ghorbani, Elaheh and Kiss, Janos and Mirhosseini, Hossein and Roma, Guido and Schmidt, Markus and Windeln, Johannes and Kühne, Thomas and Felser, Claudia}, year={2015}, pages={25197–25203} }
LibreCat | DOI
 
[6]
2015 | Journal Article | LibreCat-ID: 34307
@article{Spura_Elgabarty_Kühne_2015, title={“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer}, volume={17}, DOI={10.1039/c4cp05192k}, number={22}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Spura, Thomas and Elgabarty, Hossam and Kühne, Thomas}, year={2015}, pages={14355–14359} }
LibreCat | DOI
 
[5]
2015 | Journal Article | LibreCat-ID: 34309
@article{Kessler_Elgabarty_Spura_Karhan_Partovi-Azar_Hassanali_Kühne_2015, title={Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations}, volume={119}, DOI={10.1021/acs.jpcb.5b04185}, number={31}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Kessler, Jan and Elgabarty, Hossam and Spura, Thomas and Karhan, Kristof and Partovi-Azar, Pouya and Hassanali, Ali A. and Kühne, Thomas}, year={2015}, pages={10079–10086} }
LibreCat | DOI
 
[4]
2015 | Journal Article | LibreCat-ID: 34308
@article{Kühne_Partovi-Azar_Elgabarty_2015, title={Ab-initio-Moleküldynamik}, volume={63}, DOI={10.1002/nadc.201590095}, number={3}, journal={Nachrichten aus der Chemie}, publisher={Wiley}, author={Kühne, Thomas and Partovi-Azar, P. and Elgabarty, Hossam}, year={2015}, pages={327–335} }
LibreCat | DOI
 
[3]
2015 | Journal Article | LibreCat-ID: 34310
@article{Elgabarty_Khaliullin_Kühne_2015, title={Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments}, volume={6}, DOI={10.1038/ncomms9318}, number={18318}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne, Thomas D.}, year={2015} }
LibreCat | DOI
 
[2]
2014 | Journal Article | LibreCat-ID: 45767
@article{Calcavecchia_Pederiva_Kalos_Kühne_2014, title={Sign problem of the fermionic shadow wave function}, volume={90}, number={053304}, journal={Phys. Rev. E}, author={Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin H. and Kühne, Thomas D.}, year={2014} }
LibreCat
 
[1]
2013 | Journal Article | LibreCat-ID: 45769
@article{Kühne_Khaliullin_2013, title={Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water}, volume={4}, number={1450}, journal={Nature Commun.}, author={Kühne, Thomas D. and Khaliullin, Rustam Z.}, year={2013} }
LibreCat
 
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[83]
2023 | Conference Paper | LibreCat-ID: 43228
@inproceedings{Wu_Kenter_Schade_Kühne_Plessl_2023, title={Computing and Compressing Electron Repulsion Integrals on FPGAs}, DOI={10.1109/FCCM57271.2023.00026}, booktitle={2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)}, author={Wu, Xin and Kenter, Tobias and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2023}, pages={162–173} }
LibreCat | DOI | Download (ext.) | arXiv
 
[82]
2023 | Journal Article | LibreCat-ID: 45361 | OA
@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics}, DOI={10.1177/10943420231177631}, number={109434202311776}, journal={The International Journal of High Performance Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2023} }
LibreCat | DOI | Download (ext.)
 
[81]
2023 | Preprint | LibreCat-ID: 40982
@article{Nowakowski_Huber-Gedert_Elgabarty_Kubicki_Kertem_Lindner_Khakhulin_Lima_Choi_Biednov_et al._2023, title={Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad}, journal={arxiv}, author={Nowakowski, Michał and Huber-Gedert, Marina and Elgabarty, Hossam and Kubicki, Jacek and Kertem, Ahmet and Lindner, Natalia and Khakhulin, Dimitry and Lima, Frederico Alves and Choi, Tae-Kyu and Biednov, Mykola and et al.}, year={2023} }
LibreCat
 
[80]
2022 | Journal Article | LibreCat-ID: 34300
@article{Balos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title={Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water}, volume={14}, DOI={10.1038/s41557-022-00977-2}, number={9}, journal={Nature Chemistry}, publisher={Springer Science and Business Media LLC}, author={Balos, Vasileios and Kaliannan, Naveen Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2022}, pages={1031–1037} }
LibreCat | DOI
 
[79]
2022 | Journal Article | LibreCat-ID: 33679
@article{Zhang_Ruan_Yu_Gao_Berger_Forró_Watanabe_Taniguchi_Ranjbar_Belosludov_et al._2022, title={Second-harmonic generation in atomically thin <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions}, volume={105}, DOI={10.1103/physrevb.105.085409}, number={8085409}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Zhang, Ruiming and Ruan, Wei and Yu, Junyao and Gao, Libo and Berger, Helmuth and Forró, László and Watanabe, Kenji and Taniguchi, Takashi and Ranjbar, Ahmad and Belosludov, Rodion V. and et al.}, year={2022} }
LibreCat | DOI
 
[78]
2022 | Journal Article | LibreCat-ID: 33682
@article{Khazaei_Ranjbar_Kang_Liang_Khaledialidusti_Bae_Raebiger_Wang_Han_Mizoguchi_et al._2022, title={Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators}, volume={32}, DOI={10.1002/adfm.202110930}, number={202110930}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Khazaei, Mohammad and Ranjbar, Ahmad and Kang, Yoon‐Gu and Liang, Yunye and Khaledialidusti, Rasoul and Bae, Soungmin and Raebiger, Hannes and Wang, Vei and Han, Myung Joon and Mizoguchi, Hiroshi and et al.}, year={2022} }
LibreCat | DOI
 
[77]
2022 | Journal Article | LibreCat-ID: 33676
@article{Schulze Lammers_López-Salas_Stein Siena_Mirhosseini_Yesilpinar_Heske_Kühne_Fuchs_Antonietti_Mönig_2022, title={Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks}, volume={16}, DOI={10.1021/acsnano.2c04439}, number={9}, journal={ACS Nano}, publisher={American Chemical Society (ACS)}, author={Schulze Lammers, Bertram and López-Salas, Nieves and Stein Siena, Julya and Mirhosseini, Hossein and Yesilpinar, Damla and Heske, Julian Joachim and Kühne, Thomas and Fuchs, Harald and Antonietti, Markus and Mönig, Harry}, year={2022}, pages={14284–14296} }
LibreCat | DOI
 
[76]
2022 | Preprint | LibreCat-ID: 33678
@article{Henao Aristizabal_Gohar_Whilhelm_Kühne_2022, title={On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.}, publisher={American Chemical Society (ACS)}, author={Henao Aristizabal, Andres and Gohar, Yomna and Whilhelm, René and Kühne, Thomas}, year={2022} }
LibreCat
 
[75]
2022 | Journal Article | LibreCat-ID: 33680
@article{Khajehpasha_Finkler_Kühne_Ghasemi_2022, title={CENT2: Improved charge equilibration via neural network technique}, volume={105}, DOI={10.1103/physrevb.105.144106}, number={14144106}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Khajehpasha, Ehsan Rahmatizad and Finkler, Jonas A. and Kühne, Thomas and Ghasemi, Alireza}, year={2022} }
LibreCat | DOI
 
[74]
2022 | Journal Article | LibreCat-ID: 33686
@article{Elizabeth_Sahoo_Phirke_Kodalle_Kühne_Audinot_Wirtz_Redinger_Kaufmann_Mirhosseini_et al._2022, title={Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers}, volume={14}, DOI={10.1021/acsami.2c08257}, number={29}, journal={ACS Applied Materials &amp; Interfaces}, publisher={American Chemical Society (ACS)}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Phirke, Himanshu and Kodalle, Tim and Kühne, Thomas and Audinot, Jean-Nicolas and Wirtz, Tom and Redinger, Alex and Kaufmann, Christian A. and Mirhosseini, Hossein and et al.}, year={2022}, pages={34101–34112} }
LibreCat | DOI
 
[73]
2022 | Journal Article | LibreCat-ID: 33689
@article{Raghuwanshi_Chugh_Sozzi_Kanevce_Kühne_Mirhosseini_Wuerz_Cojocaru‐Mirédin_2022, title={Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells}, volume={34}, DOI={10.1002/adma.202203954}, number={372203954}, journal={Advanced Materials}, publisher={Wiley}, author={Raghuwanshi, Mohit and Chugh, Manjusha and Sozzi, Giovanna and Kanevce, Ana and Kühne, Thomas and Mirhosseini, Hossein and Wuerz, Roland and Cojocaru‐Mirédin, Oana}, year={2022} }
LibreCat | DOI
 
[72]
2022 | Journal Article | LibreCat-ID: 33690
@article{Ibaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022, title={Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}, volume={126}, DOI={10.1021/acs.jpcc.2c02984}, number={38}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Ibaceta-Jaña, Josefa and Chugh, Manjusha and Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka, Bernd and Wagner, Markus R. and Muydinov, Ruslan}, year={2022}, pages={16215–16226} }
LibreCat | DOI
 
[71]
2022 | Journal Article | LibreCat-ID: 33683
@article{Lepre_Heske_Nowakowski_Scoppola_Zizak_Heil_Kühne_Antonietti_López-Salas_Albero_2022, title={Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid}, volume={97}, DOI={10.1016/j.nanoen.2022.107191}, number={107191}, journal={Nano Energy}, publisher={Elsevier BV}, author={Lepre, Enrico and Heske, Julian Joachim and Nowakowski, Michal and Scoppola, Ernesto and Zizak, Ivo and Heil, Tobias and Kühne, Thomas and Antonietti, Markus and López-Salas, Nieves and Albero, Josep}, year={2022} }
LibreCat | DOI
 
[70]
2022 | Research Data | LibreCat-ID: 33688
@book{Balos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title={Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water}, DOI={10.5281/ZENODO.6514905}, publisher={LibreCat University}, author={Balos, Vasileios and Kaliannan, Naveen Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2022} }
LibreCat | DOI
 
[69]
2022 | Journal Article | LibreCat-ID: 33687
@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} }
LibreCat | DOI
 
[68]
2022 | Journal Article | LibreCat-ID: 33691
@article{de los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022, title={Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS}, volume={604}, DOI={10.1016/j.apsusc.2022.154525}, number={154525}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={de los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla, Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne, Thomas and Grundmeier, Guido}, year={2022} }
LibreCat | DOI
 
[67]
2022 | Journal Article | LibreCat-ID: 33685 | OA
@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} }
LibreCat | DOI | Download (ext.)
 
[66]
2022 | Preprint | LibreCat-ID: 33493
@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} }
LibreCat | arXiv
 
[65]
2022 | Preprint | LibreCat-ID: 32404
@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} }
LibreCat | Download (ext.) | arXiv
 
[64]
2022 | Journal Article | LibreCat-ID: 33226 | OA
@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} }
LibreCat | DOI | Download (ext.)
 
[63]
2022 | Preprint | LibreCat-ID: 46275
@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} }
LibreCat | arXiv
 
[62]
2022 | Journal Article | LibreCat-ID: 33684 | OA
@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} }
LibreCat | DOI | Download (ext.)
 
[61]
2021 | Journal Article | LibreCat-ID: 21207
@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} }
LibreCat | DOI
 
[60]
2021 | Journal Article | LibreCat-ID: 22220
@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} }
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 29700
@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} }
LibreCat | DOI
 
[58]
2021 | Journal Article | LibreCat-ID: 33653
@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} }
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 33643
@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} }
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 33645
@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} }
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 33644
@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} }
LibreCat | DOI
 
[54]
2021 | Journal Article | LibreCat-ID: 33649
@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} }
LibreCat | DOI
 
[53]
2021 | Journal Article | LibreCat-ID: 33648
@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} }
LibreCat | DOI
 
[52]
2021 | Journal Article | LibreCat-ID: 33655
@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} }
LibreCat | DOI
 
[51]
2021 | Journal Article | LibreCat-ID: 33658
@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} }
LibreCat | DOI
 
[50]
2021 | Journal Article | LibreCat-ID: 33651
@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} }
LibreCat | DOI
 
[49]
2021 | Journal Article | LibreCat-ID: 33657
@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} }
LibreCat | DOI
 
[48]
2021 | Conference Paper | LibreCat-ID: 33654
@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} }
LibreCat | DOI
 
[47]
2021 | Journal Article | LibreCat-ID: 33656
@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} }
LibreCat | DOI
 
[46]
2021 | Journal Article | LibreCat-ID: 33659
@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} }
LibreCat | DOI
 
[45]
2021 | Journal Article | LibreCat-ID: 33681
@article{da Silva_Silva_Xue_Lo_Tarakina_Nunes_Adler_Sahoo_Bahnemann_López-Salas_et al._2021, title={Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst}, volume={304}, DOI={10.1016/j.apcatb.2021.120965}, number={120965}, journal={Applied Catalysis B: Environmental}, publisher={Elsevier BV}, author={da Silva, Marcos A.R. and Silva, Ingrid F. and Xue, Qi and Lo, Benedict T.W. and Tarakina, Nadezda V. and Nunes, Barbara N. and Adler, Peter and Sahoo, Sudhir K. and Bahnemann, Detlef W. and López-Salas, Nieves and et al.}, year={2021} }
LibreCat | DOI
 
[44]
2021 | Journal Article | LibreCat-ID: 33675
@article{Mai_Maniar_Zysk_Schöbel_Kühne_Loos_Devi_2021, title={Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum}, volume={51}, DOI={10.1039/d1dt03753f}, number={4}, journal={Dalton Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Mai, Lukas and Maniar, Dina and Zysk, Frederik and Schöbel, Judith and Kühne, Thomas and Loos, Katja and Devi, Anjana}, year={2021}, pages={1384–1394} }
LibreCat | DOI
 
[43]
2021 | Book Chapter | LibreCat-ID: 29936
@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing}, DOI={10.1007/978-3-030-79025-7_21}, booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications}, publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }
LibreCat | DOI
 
[42]
2020 | Journal Article | LibreCat-ID: 19680
@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290}, journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}, year={2020}, pages={168290} }
LibreCat | DOI
 
[41]
2020 | Journal Article | LibreCat-ID: 19823
@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020, title={Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={https://doi.org/10.1016/j.actamat.2020.09.028}, journal={Acta Materialia}, author={Elizabeth, Amala and Conradi, Hauke and K. Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}, year={2020} }
LibreCat | DOI
 
[40]
2020 | Journal Article | LibreCat-ID: 21239
@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon}, volume={3}, DOI={10.1021/acsaem.0c01740}, number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069} }
LibreCat | DOI
 
[39]
2020 | Journal Article | LibreCat-ID: 21241
@article{Wiebeler_Kormath Madam Raghupathy_Mirhosseini_Kühne_2020, title={Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors}, volume={4}, DOI={10.1088/2515-7639/abc762}, number={1}, journal={Journal of Physics: Materials}, publisher={{IOP} Publishing}, author={Wiebeler, Hendrik and Kormath Madam Raghupathy, Ramya and Mirhosseini, S. Hossein and Kühne, Thomas}, year={2020}, pages={015004} }
LibreCat | DOI
 
[38]
2020 | Journal Article | LibreCat-ID: 17379
@article{Kumar Sahoo_Heske_Azadi_Zhang_V  Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020, title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials}, volume={10}, DOI={10.1038/s41598-020-62638-z}, number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir and Heske, Julian Joachim and Azadi, Sam and Zhang, Zhenzhe and V  Tarakina, Nadezda and Oschatz, Martin and Z. Khaliullin, Rustam and Antonietti, Markus and Kühne, Thomas}, year={2020} }
LibreCat | DOI
 
[37]
2020 | Journal Article | LibreCat-ID: 19844
@article{Elizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020, title={ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces}, volume={4}, DOI={10.1103/PhysRevMaterials.4.063401}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi, Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini, Hossein and Mönig, Harry}, year={2020}, pages={063401} }
LibreCat | DOI
 
[36]
2020 | Journal Article | LibreCat-ID: 21112
@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020, title={In silico investigation of Cu(In,Ga)Se2-based solar cells}, volume={22}, DOI={10.1039/D0CP04712K}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Mirhosseini, S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas}, year={2020}, pages={26682–26701} }
LibreCat | DOI
 
[35]
2020 | Journal Article | LibreCat-ID: 21240
@article{Yu_Chandrasekhar_Kormath Madam Raghupathy_Ly_Zhang_Dmitrieva_Liang_Lu_Kühne_Mirhosseini_et al._2020, title={A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices}, volume={142}, DOI={10.1021/jacs.0c07992}, number={46}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society}, author={Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein and et al.}, year={2020}, pages={19570–19578} }
LibreCat | DOI
 
[34]
2020 | Journal Article | LibreCat-ID: 17374
@article{Ibaceta-Jaña_Muydinov_Rosado_Mirhosseini_Chugh_Nazarenko_Dirin_Heinrich_Wagner_Kühne_et al._2020, title={Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy}, volume={22}, DOI={10.1039/C9CP06568G}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ibaceta-Jaña, Josefa and Muydinov, Ruslan and Rosado, Pamela and Mirhosseini, Hossein and Chugh, Manjusha and Nazarenko, Olga and Dirin, Dmitry N. and Heinrich, Dirk and Wagner, Markus R. and Kühne, Thomas and et al.}, year={2020}, pages={5604–5614} }
LibreCat | DOI
 
[33]
2020 | Journal Article | LibreCat-ID: 17376
@article{Schöppe_Schönherr_Chugh_Mirhosseini_Jackson_Wuerz_Ritzer_Johannes_Martínez-Criado_Wisniewski_et al._2020, title={Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells}, volume={71}, DOI={https://doi.org/10.1016/j.nanoen.2020.104622}, journal={Nano Energy}, author={Schöppe, Philipp and Schönherr, Sven and Chugh, Manjusha and Mirhosseini, Hossein and Jackson, Philip and Wuerz, Roland and Ritzer, Maurizio and Johannes, Andreas and Martínez-Criado, Gema and Wisniewski, Wolfgang and et al.}, year={2020}, pages={104622} }
LibreCat | DOI
 
[32]
2020 | Journal Article | LibreCat-ID: 34302
@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_Kühne_Sajadi_2020, title={Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation}, volume={6}, DOI={10.1126/sciadv.aay7074}, number={17}, journal={Science Advances}, publisher={American Association for the Advancement of Science (AAAS)}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis, Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and Netz, Roland R. and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2020} }
LibreCat | DOI
 
[31]
2020 | Journal Article | LibreCat-ID: 34301
@article{Elgabarty_Kühne_2020, title={Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences}, volume={22}, DOI={10.1039/c9cp06960g}, number={19}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Elgabarty, Hossam and Kühne, Thomas}, year={2020}, pages={10397–10411} }
LibreCat | DOI
 
[30]
2020 | Journal Article | LibreCat-ID: 33646
@article{Majumdar_Sahoo_Parvan_Mirhosseini_Chacko_Wang_Greiner_Kühne_Schlatmann_Lauermann_2020, title={Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study}, volume={538}, DOI={10.1016/j.apsusc.2020.148085}, number={148085}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={Majumdar, I. and Sahoo, S.K. and Parvan, V. and Mirhosseini, Hossein and Chacko, B. and Wang, Y. and Greiner, D. and Kühne, Thomas and Schlatmann, R. and Lauermann, I.}, year={2020} }
LibreCat | DOI
 
[29]
2020 | Journal Article | LibreCat-ID: 33647
@article{Kossmann_Piankova_Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2020, title={Guanine condensates as covalent materials and the concept of cryptopores}, volume={172}, DOI={10.1016/j.carbon.2020.10.047}, journal={Carbon}, publisher={Elsevier BV}, author={Kossmann, Janina and Piankova, Diana and Tarakina, Nadezda V. and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}, year={2020}, pages={497–505} }
LibreCat | DOI
 
[28]
2020 | Journal Article | LibreCat-ID: 41024
@article{Gujt_Zimmer_Zysk_Süß_Felser_Bauer_Kühne_2020, title={Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction}, volume={7}, DOI={10.1063/4.0000008}, number={3034101}, journal={Structural Dynamics}, publisher={AIP Publishing}, author={Gujt, Jure and Zimmer, Peter and Zysk, Frederik and Süß, Vicky and Felser, Claudia and Bauer, Matthias and Kühne, Thomas}, year={2020} }
LibreCat | DOI
 
[27]
2020 | Journal Article | LibreCat-ID: 16277 | OA
@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={10.1063/5.0007045}, number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }
LibreCat | Files available | DOI | Download (ext.) | arXiv
 
[26]
2020 | Conference Paper | LibreCat-ID: 16898
@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={10.1109/SC41405.2020.00084}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }
LibreCat | DOI | Download (ext.) | arXiv
 
[25]
2020 | Journal Article | LibreCat-ID: 12878 | OA
@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={10.3390/computation8020039}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }
LibreCat | DOI | Download (ext.) | arXiv
 
[24]
2019 | Journal Article | LibreCat-ID: 13225
@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={10.1002/cphc.201900839}, number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}, year={2019}, pages={1–6} }
LibreCat | DOI
 
[23]
2019 | Journal Article | LibreCat-ID: 13236
@article{Walczak_Savateev_Heske_Tarakina_Sahoo_Epping_Kühne_Kurpil_Antonietti_Oschatz_2019, title={Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}, DOI={10.1039/C9SE00486F}, journal={Sustainable Energy Fuels}, publisher={The Royal Society of Chemistry}, author={Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}, year={2019} }
LibreCat | DOI
 
[22]
2019 | Journal Article | LibreCat-ID: 15723
@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019, title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}, DOI={10.1021/acs.jpcc.9b08781}, journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }
LibreCat | DOI
 
[21]
2019 | Journal Article | LibreCat-ID: 15726
@article{Chugh_Kühne_Mirhosseini_2019, title={Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries}, DOI={10.1021/acsami.9b02158}, journal={ACS Applied Materials & Interfaces}, author={Chugh, Manjusha and Kühne, Thomas and Mirhosseini, S. Hossein}, year={2019}, pages={14821–14829} }
LibreCat | DOI
 
[20]
2019 | Journal Article | LibreCat-ID: 15725
@article{Kormath Madam Raghupathy_Kühne_Henkelman_Mirhosseini_2019, title={Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations}, DOI={10.1002/adts.201900036}, number={1900036}, journal={Advanced Theory and Simulations}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Henkelman, Graeme and Mirhosseini, Hossein}, year={2019} }
LibreCat | DOI
 
[19]
2019 | Journal Article | LibreCat-ID: 34303
@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={10.1038/s41598-019-46449-5}, number={110002}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Kaliannan, Naveen Kaliannan and Kühne, Thomas}, year={2019} }
LibreCat | DOI
 
[18]
2019 | Journal Article | LibreCat-ID: 21
@article{Richters_Lass_Walther_Plessl_Kühne_2019, title={A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices}, volume={25}, DOI={10.4208/cicp.OA-2018-0053}, number={2}, journal={Communications in Computational Physics}, publisher={Global Science Press}, author={Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas}, year={2019}, pages={564–585} }
LibreCat | DOI | arXiv
 
[17]
2018 | Journal Article | LibreCat-ID: 20
@article{Lass_Kühne_Plessl_2018, title={Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots}, volume={10}, DOI={10.1109/LES.2017.2760923}, number={2}, journal={Embedded Systems Letters}, publisher={IEEE}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2018}, pages={33–36} }
LibreCat | DOI | arXiv
 
[16]
2018 | Journal Article | LibreCat-ID: 13209
@article{Sahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title={Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water}, volume={122}, DOI={10.1021/acs.jpcc.8b06709}, number={37}, journal={J. Phys. Chem. C}, author={Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}, year={2018}, pages={21202–21209} }
LibreCat | DOI
 
[15]
2018 | Journal Article | LibreCat-ID: 13210
@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title={Database screening of ternary chalcogenides for p-type transparent conductors}, volume={30}, DOI={10.1021/acs.chemmater.8b02719}, number={19}, journal={Chemistry of Materials}, publisher={American Chemical Society}, author={Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={6794–6800} }
LibreCat | DOI
 
[14]
2018 | Journal Article | LibreCat-ID: 13208
@article{Kormath Madam Raghupathy_Kühne_Felser_Mirhosseini_2018, title={Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations}, volume={6}, DOI={https://doi.org/10.1039/C7TC05311H }, number={3}, journal={Journal of Materials Chemistry C}, publisher={Royal Society of Chemistry}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={541–549} }
LibreCat | DOI
 
[13]
2018 | Journal Article | LibreCat-ID: 15727
@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2018, title={Properties of Co‐Evaporated RbInSe            2            Thin Films}, DOI={10.1002/pssr.201800564}, number={1800564}, journal={physica status solidi (RRL) – Rapid Research Letters}, author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A. and Gunder, René and Schlatmann, Rutger and Kühne, Thomas and Kaufmann, Christian A. and Mirhosseini, S. Hossein}, year={2018} }
LibreCat | DOI
 
[12]
2018 | Conference Paper | LibreCat-ID: 1590
@inproceedings{Lass_Mohr_Wiebeler_Kühne_Plessl_2018, place={New York, NY, USA}, title={A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices}, DOI={10.1145/3218176.3218231}, booktitle={Proc. Platform for Advanced Scientific Computing (PASC) Conference}, publisher={ACM}, author={Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian}, year={2018} }
LibreCat | DOI | arXiv
 
[11]
2016 | Conference Paper | LibreCat-ID: 169
@inproceedings{Kühne_Hamann_Arifulina_Engels_2016, series={LNCS 9594}, title={Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application}, DOI={10.1007/978-3-319-30668-1_18}, booktitle={Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)}, author={Kühne, Thomas and Hamann, Heiko and Arifulina, Svetlana and Engels, Gregor}, year={2016}, pages={278--293}, collection={LNCS 9594} }
LibreCat | Files available | DOI
 
[10]
2016 | Journal Article | LibreCat-ID: 15734
@article{Ghorbani_Kiss_Mirhosseini_Schmidt_Windeln_Kühne_Felser_2016, title={Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations}, DOI={10.1021/acs.jpcc.5b11022}, journal={The Journal of Physical Chemistry C}, author={Ghorbani, Elaheh and Kiss, Janos and Mirhosseini, Hossein and Schmidt, Markus and Windeln, Johannes and Kühne, Thomas and Felser, Claudia}, year={2016}, pages={2064–2069} }
LibreCat | DOI
 
[9]
2016 | Journal Article | LibreCat-ID: 45766
@article{John_Spura_Kühne_2016, title={Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics}, volume={93}, number={043305}, journal={Phys. Rev. E}, author={John, Christopher and Spura, Thomas and Kühne, Thomas D.}, year={2016} }
LibreCat
 
[8]
2016 | Conference Paper | LibreCat-ID: 25
@inproceedings{Lass_Kühne_Plessl_2016, title={Using Approximate Computing in Scientific Codes}, booktitle={Workshop on Approximate Computing (AC)}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2016} }
LibreCat
 
[7]
2015 | Journal Article | LibreCat-ID: 15736
@article{Ghorbani_Kiss_Mirhosseini_Roma_Schmidt_Windeln_Kühne_Felser_2015, title={Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials}, DOI={10.1021/acs.jpcc.5b07639}, journal={The Journal of Physical Chemistry C}, author={Ghorbani, Elaheh and Kiss, Janos and Mirhosseini, Hossein and Roma, Guido and Schmidt, Markus and Windeln, Johannes and Kühne, Thomas and Felser, Claudia}, year={2015}, pages={25197–25203} }
LibreCat | DOI
 
[6]
2015 | Journal Article | LibreCat-ID: 34307
@article{Spura_Elgabarty_Kühne_2015, title={“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer}, volume={17}, DOI={10.1039/c4cp05192k}, number={22}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Spura, Thomas and Elgabarty, Hossam and Kühne, Thomas}, year={2015}, pages={14355–14359} }
LibreCat | DOI
 
[5]
2015 | Journal Article | LibreCat-ID: 34309
@article{Kessler_Elgabarty_Spura_Karhan_Partovi-Azar_Hassanali_Kühne_2015, title={Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations}, volume={119}, DOI={10.1021/acs.jpcb.5b04185}, number={31}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Kessler, Jan and Elgabarty, Hossam and Spura, Thomas and Karhan, Kristof and Partovi-Azar, Pouya and Hassanali, Ali A. and Kühne, Thomas}, year={2015}, pages={10079–10086} }
LibreCat | DOI
 
[4]
2015 | Journal Article | LibreCat-ID: 34308
@article{Kühne_Partovi-Azar_Elgabarty_2015, title={Ab-initio-Moleküldynamik}, volume={63}, DOI={10.1002/nadc.201590095}, number={3}, journal={Nachrichten aus der Chemie}, publisher={Wiley}, author={Kühne, Thomas and Partovi-Azar, P. and Elgabarty, Hossam}, year={2015}, pages={327–335} }
LibreCat | DOI
 
[3]
2015 | Journal Article | LibreCat-ID: 34310
@article{Elgabarty_Khaliullin_Kühne_2015, title={Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments}, volume={6}, DOI={10.1038/ncomms9318}, number={18318}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne, Thomas D.}, year={2015} }
LibreCat | DOI
 
[2]
2014 | Journal Article | LibreCat-ID: 45767
@article{Calcavecchia_Pederiva_Kalos_Kühne_2014, title={Sign problem of the fermionic shadow wave function}, volume={90}, number={053304}, journal={Phys. Rev. E}, author={Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin H. and Kühne, Thomas D.}, year={2014} }
LibreCat
 
[1]
2013 | Journal Article | LibreCat-ID: 45769
@article{Kühne_Khaliullin_2013, title={Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water}, volume={4}, number={1450}, journal={Nature Commun.}, author={Kühne, Thomas D. and Khaliullin, Rustam Z.}, year={2013} }
LibreCat
 
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