Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
144 Publications
2022 | Journal Article | LibreCat-ID: 45009
@article{Frömbgen_Blasius_Alizadeh_Chaumont_Brehm_Kirchner_2022, title={Cluster Analysis in Liquids: A Novel Tool in TRAVIS}, volume={62 (22)}, DOI={10.1021/acs.jcim.2c01244}, journal={J. Chem. Inf. Model.}, author={Frömbgen, T. and Blasius, J. and Alizadeh, V. and Chaumont, A. and Brehm, Martin and Kirchner, B.}, year={2022}, pages={5634–5644} }
LibreCat
| DOI
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
2022 | Journal Article | LibreCat-ID: 33684 | 
@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.)
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
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
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
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
2021 | Journal Article | LibreCat-ID: 29699
@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={7}, journal={The Journal of Chemical Physics}, author={Ghasemi, S. Alireza and Kühne, Thomas D.}, year={2021}, pages={074107} }
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33587
@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 D}, year={2021} }
LibreCat
| DOI
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
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
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
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
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
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
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
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
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
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
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
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
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
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
2021 | Journal Article | LibreCat-ID: 45001
@article{Roos_Brehm_2021, title={A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures}, volume={23}, DOI={10.1039/D0CP04537C}, journal={Phys. Chem. Chem. Phys.}, author={Roos, E. and Brehm, Martin}, year={2021}, pages={1242–1253} }
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45004
@article{Brehm_Thomas_2021, title={Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations}, volume={26 (7)}, DOI={10.3390/molecules26071875}, journal={Molecules}, author={Brehm, Martin and Thomas, M.}, year={2021}, pages={1875} }
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45005
@article{Roy_Brehm_Sharma_Wu_Maltsev_Halstenberg_Gallington_Mahurin_Dai_Ivanov_et al._2021, title={Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics}, volume={125 (22)}, DOI={10.1021/acs.jpcb.1c03786}, journal={J. Phys. Chem. B}, author={Roy, S. and Brehm, Martin and Sharma, S. and Wu, F. and Maltsev, D. and Halstenberg, P. and Gallington, L. and Mahurin, S. and Dai, S. and Ivanov, A. and et al.}, year={2021}, pages={5971–5982} }
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45006
@article{Triolo_Pietro_Mele_Celso_Brehm_Lisio_Martinelli_Chater_Russina_2021, title={Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent}, volume={154}, DOI={10.1063/5.0054048}, journal={J. Chem. Phys.}, author={Triolo, A. and Pietro, M. E. Di and Mele, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Martinelli, A. and Chater, P. and Russina, O.}, year={2021}, pages={244501} }
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45003
@article{Codescu_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2021, title={Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate}, volume={125 (9)}, DOI={10.1021/acs.jpca.0c10191}, journal={J. Phys. Chem. A}, author={Codescu, M.-A. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}, year={2021}, pages={1845–1859} }
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45000
@article{Mukherjee_Tripathi_Brehm_Riplinger_Dutta_2021, title={Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study}, volume={17 (1)}, DOI={10.1021/acs.jctc.0c00655}, journal={J. Chem. Theory Comput.}, author={Mukherjee, M. and Tripathi, D. and Brehm, Martin and Riplinger, C. and Dutta, A. K.}, year={2021}, pages={105–116} }
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45002
@article{Triolo_Celso_Brehm_Lisio_Russina_2021, title={Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization}, volume={331}, DOI={10.1016/j.molliq.2021.115750}, journal={J. Mol. Liq.}, author={Triolo, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Russina, O.}, year={2021}, pages={115750} }
LibreCat
| DOI
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
2020 | Journal Article | LibreCat-ID: 19679
@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={10.3390/molecules25173939}, number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.}, year={2020} }
LibreCat
| DOI
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
2020 | Journal Article | LibreCat-ID: 19681
@article{Salem_Kühne_2020, title={Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis}, DOI={10.1080/00268976.2020.1797920}, journal={Molecular Physics}, author={Salem, M. Alaraby and Kühne, Thomas D.}, year={2020}, pages={1–6} }
LibreCat
| DOI
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
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
2020 | Journal Article | LibreCat-ID: 17375
@article{Zhou_Khazaei_Ranjbar_Wang_Kühne_Ohno_Kawazoe_Liang_2020, title={Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study}, volume={8}, DOI={10.1039/C9TC06837F}, journal={J. Mater. Chem. C}, publisher={The Royal Society of Chemistry}, author={Zhou, Jiaqi and Khazaei, Mohammad and Ranjbar, Ahmad and Wang, Vei and Kühne, Thomas D. and Ohno, Kaoru and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2020}, pages={5211–5221} }
LibreCat
| DOI
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
2020 | Journal Article | LibreCat-ID: 17381
@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_K{\_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}, 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 K{\, Thomas D. and Sajadi, Mohsen}, year={2020} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17386
@article{Kühne_Iannuzzi_Del 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={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kühne, Thomas D. and Iannuzzi, Marcella and Del Ben, Mauro 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}, pages={194103} }
LibreCat
| DOI
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
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
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
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
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
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
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
2020 | Journal Article | LibreCat-ID: 44995
@article{Dreßler_Kabbe_Brehm_Sebastiani_2020, title={Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale}, volume={152 (16)}, DOI={10.1063/5.0002167}, journal={J. Chem. Phys.}, author={Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D.}, year={2020}, pages={164110} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44997
@article{Brehm_Radicke_Pulst_Shaabani_Sebastiani_Kressler_2020, title={Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions}, volume={25 (15)}, DOI={10.3390/molecules25153539}, journal={Molecules}, author={Brehm, Martin and Radicke, J. and Pulst, M. and Shaabani, F. and Sebastiani, D. and Kressler, J.}, year={2020}, pages={3539} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44998
@article{Hunold_Eisermann_Brehm_Hinderberger_2020, title={Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water}, volume={124 (39)}, DOI={10.1021/acs.jpcb.0c04863}, journal={J. Phys. Chem. B}, author={Hunold, J. and Eisermann, J. and Brehm, Martin and Hinderberger, D.}, year={2020}, pages={8601–8609} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44993
@article{Scarbath-Evers_Hammer_Golze_Brehm_Sebastiani_Widdra_2020, title={From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth}, volume={12}, DOI={10.1039/C9NR06592J}, journal={Nanoscale}, author={Scarbath-Evers, L. and Hammer, R. and Golze, D. and Brehm, Martin and Sebastiani, D. and Widdra, W.}, year={2020}, pages={3834–3845} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44994
@article{Dreßler_Kabbe_Brehm_Sebastiani_2020, title={Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations}, volume={152 (11)}, DOI={10.1063/1.5140635}, journal={J. Chem. Phys.}, author={Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D.}, year={2020}, pages={114114} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44999
@article{Weiß_Brehm_2020, title={Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence}, volume={25 (24)}, DOI={10.3390/molecules25245861}, journal={Molecules}, author={Weiß, M. and Brehm, Martin}, year={2020}, pages={5861} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44996
@article{Brehm_Thomas_Gehrke_Kirchner_2020, title={TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation}, volume={152 (16)}, DOI={10.1063/5.0005078}, journal={J. Chem. Phys.}, author={Brehm, Martin and Thomas, M. and Gehrke, S. and Kirchner, B.}, year={2020}, pages={164105} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 16277 |
@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
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
2020 | Journal Article | LibreCat-ID: 12878 |
@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
2019 | Journal Article | LibreCat-ID: 15738
@article{Ohto_Dodia_Xu_Imoto_Tang_Zysk_Kühne_Shigeta_Bonn_Wu_et al._2019, title={Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface}, volume={10}, DOI={10.1021/acs.jpclett.9b01983}, journal={The Journal of Physical Chemistry Letters}, author={Ohto, Tatsuhiko and Dodia, Mayank and Xu, Jianhang and Imoto, Sho and Tang, Fujie and Zysk, Frederik and Kühne, Thomas D. and Shigeta, Yasuteru and Bonn, Mischa and Wu, Xifan and et al.}, year={2019}, pages={4914–4919} }
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15739
@article{Azadi_Kühne_2019, title={Unconventional phase III of high-pressure solid hydrogen}, volume={100}, DOI={10.1103/physrevb.100.155103}, journal={Physical Review B}, author={Azadi, Sam and Kühne, Thomas D.}, year={2019}, pages={155103–5} }
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15740
@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}, volume={124}, 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 D. and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 16320
@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes}, DOI={10.1021/acs.jpca.9b00463}, journal={The Journal of Physical Chemistry A}, author={Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias}, year={2019}, pages={3575–3581} }
LibreCat
| DOI
2019 | Dissertation | LibreCat-ID: 16327
@book{Müller_2019, place={Paderborn}, title={ Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]}, DOI={10.17619/UNIPB/1-705}, author={Müller, Patrick}, year={2019} }
LibreCat
| DOI
| Download (ext.)
2019 | Journal Article | LibreCat-ID: 13211
@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2019, title={Properties of Co-Evaporated RbInSe2 Thin Films}, volume={13}, DOI={10.1002/pssr.201800564}, number={3}, journal={physica status solidi (RRL)--Rapid Research Letters}, publisher={John Wiley & Sons, Ltd}, 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 D and Kaufmann, Christian A and Mirhosseini, Hossein}, year={2019}, pages={1800564} }
LibreCat
| DOI
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
2019 | Journal Article | LibreCat-ID: 13232
@article{Kaliannan_Henao Aristizabal_Wiebeler_Zysk_Ohto_Nagata_D. Kühne_2019, title={Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface}, volume={0}, DOI={10.1080/00268976.2019.1620358}, number={0}, journal={Molecular Physics}, publisher={Taylor & Francis}, author={Kaliannan, Naveen Kumar and Henao Aristizabal, Andres and Wiebeler, Hendrik and Zysk, Frederik and Ohto, Tatsuhiko and Nagata, Yuki and D. Kühne, Thomas}, year={2019}, pages={1–10} }
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13233
@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes}, volume={123}, DOI={10.1021/acs.jpca.9b00463}, number={16}, journal={The Journal of Physical Chemistry A}, author={Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias}, year={2019}, pages={3575–3581} }
LibreCat
| DOI
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
2019 | Journal Article | LibreCat-ID: 13237
@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={10.1038/s41598-019-46449-5}, journal={Scientific Reports}, author={Elgabarty, Hossam and Kaliannan, Naveen Kumar and Kühne, Thomas D.}, year={2019}, pages={10002} }
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13230
@article{ Chugh_Kühne_Mirhosseini_2019, title={Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries}, volume={11}, DOI={10.1021/acsami.9b02158}, number={16}, journal={ACS Applied Materials & Interfaces}, publisher={American Chemical Society}, author={ Chugh, Manjusha and Kühne, Thomas D. and Mirhosseini, Hossein}, year={2019}, pages={14821−14829} }
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 44992
@article{Brehm_Thomas_2019, title={Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT}, volume={15 (7)}, DOI={10.1021/acs.jctc.9b00512}, journal={J. Chem. Theory Comput.}, author={Brehm, Martin and Thomas, M.}, year={2019}, pages={3901–3905} }
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 44991
@article{Brehm_Pulst_Kressler_Sebastiani_2019, title={Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents}, volume={123 (18)}, DOI={10.1021/acs.jpcb.8b12082}, journal={J. Phys. Chem. B}, author={Brehm, Martin and Pulst, M. and Kressler, J. and Sebastiani, D.}, year={2019}, pages={3994–4003} }
LibreCat
| DOI
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
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
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
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
2018 | Journal Article | LibreCat-ID: 13405
@article{Müller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title={Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}, DOI={10.1002/jcc.25641}, journal={Journal of Computational Chemistry}, author={Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}, year={2018}, pages={712–716} }
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44989
@article{Cerajewski_Träger_Henkel_Roos_Brehm_Hinderberger_2018, title={Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures}, volume={20}, DOI={10.1039/C8CP04912B}, journal={Phys. Chem. Chem. Phys.}, author={Cerajewski, U. and Träger, J. and Henkel, S. and Roos, A. H. and Brehm, Martin and Hinderberger, D.}, year={2018}, pages={29591–29600} }
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44986
@article{Gehrke_von Domaros_Clark_Hollóczki_Brehm_Welton_Luzar_Kirchner_2018, title={Structure and Lifetimes in Ionic Liquids and their Mixtures}, volume={206}, DOI={10.1039/C7FD00166E}, journal={Faraday Discuss.}, author={Gehrke, S. and von Domaros, M. and Clark, R. and Hollóczki, O. and Brehm, Martin and Welton, T. and Luzar, A. and Kirchner, B.}, year={2018}, pages={219–245} }
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44988
@article{Pylaeva_Brehm_Sebastiani_2018, title={Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects}, volume={8}, DOI={10.1038/s41598-018-31935-z}, journal={Sci. Rep.}, author={Pylaeva, S. and Brehm, Martin and Sebastiani, D.}, year={2018}, pages={13626} }
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44990
@article{Brehm_Thomas_2018, title={An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data}, volume={58 (10)}, DOI={10.1021/acs.jcim.8b00501}, journal={J. Chem. Inf. Model.}, author={Brehm, Martin and Thomas, M.}, year={2018}, pages={2092–2107} }
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44987
@article{Brehm_Sebastiani_2018, title={Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate}, volume={148}, DOI={10.1063/1.5010342}, journal={J. Chem. Phys.}, author={Brehm, Martin and Sebastiani, D.}, year={2018}, pages={193802} }
LibreCat
| DOI
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
2017 | Journal Article | LibreCat-ID: 13238
@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition}, volume={38}, DOI={10.1002/jcc.24878}, number={26}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}, year={2017}, pages={2276–2282} }
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13239
@article{Azadi_Kühne_2017, title={High-pressure hydrogen sulfide by diffusion quantum Monte Carlo}, volume={146}, DOI={10.1063/1.4976836}, number={8}, journal={The Journal of Chemical Physics}, author={Azadi, Sam and Kühne, Thomas D.}, year={2017}, pages={084503} }
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13417
@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}, DOI={10.1002/jcc.24878}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282} }
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44983
@article{Brehm_Saddiq_Watermann_Sebastiani_2017, title={Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers}, volume={121 (35)}, DOI={10.1021/acs.jpcb.7b06520}, journal={J. Phys. Chem. B}, author={Brehm, Martin and Saddiq, G. and Watermann, T. and Sebastiani, D.}, year={2017}, pages={8311–8321} }
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44982
@article{Brehm_Thomas_2017, title={Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations}, volume={8 (14)}, DOI={10.1021/acs.jpclett.7b01616}, journal={J. Phys. Chem. Lett.}, author={Brehm, Martin and Thomas, M.}, year={2017}, pages={3409–3414} }
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44981
@article{Slawik_Rickmeyer_Brehm_Böhme_Schüürmann_2017, title={Glutathione Adduct Patterns of Michael-Acceptor Carbonyls}, volume={51 (7)}, DOI={10.1021/acs.est.6b04981}, journal={Environ. Sci. Technol.}, author={Slawik, C. and Rickmeyer, C. and Brehm, Martin and Böhme, A. and Schüürmann, G.}, year={2017}, pages={4018–4026} }
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44985
@article{Brehm_Kafka_Bamler_Kühne_Schüürmann_Sikk_Burk_Burk_Tamm_Tämm_et al._2017, title={An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.}, volume={947}, DOI={10.1007/978-3-319-47754-1_9}, journal={Adv. Exp. Med. Biol.}, author={Brehm, Martin and Kafka, A. and Bamler, M. and Kühne, R. and Schüürmann, G. and Sikk, L. and Burk, J. and Burk, P. and Tamm, T. and Tämm, K. and et al.}, year={2017}, pages={257–301} }
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 45183
@article{Peschel_Brehm_Sebastiani_2017, title={Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)}, volume={9}, DOI={10.3390/polym9090445}, number={9445}, journal={Polymers}, publisher={MDPI AG}, author={Peschel, Christopher and Brehm, Martin and Sebastiani, Daniel}, year={2017} }
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 16319
@article{Zimmer_Müller_Burkhardt_Schepper_Neuba_Steube_Dietrich_Flörke_Mangold_Gerhards_et al._2017, title={N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction}, DOI={10.1002/ejic.201700064}, journal={European Journal of Inorganic Chemistry}, author={Zimmer, Peter and Müller, Patrick and Burkhardt, Lukas and Schepper, Rahel and Neuba, Adam and Steube, Jakob and Dietrich, Fabian and Flörke, Ulrich and Mangold, Stefan and Gerhards, Markus and et al.}, year={2017}, pages={1504–1509} }
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 19842
@article{Naumov_Barkalov_Mirhosseini_Felser_A Medvedev_2016, title={Atomic and electronic structures evolution of the narrow band gap semiconductor Ag2Se under high pressure}, volume={28}, DOI={10.1088/0953-8984/28/38/385801}, number={38}, journal={Journal of Physics: Condensed Matter}, publisher={{IOP} Publishing}, author={Naumov, P and Barkalov, O and Mirhosseini, Hossein and Felser, C and A Medvedev, S}, year={2016}, pages={385801} }
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13240
@article{Partovi-Azar_Berg_Sanna_Kühne_2016, title={Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory}, volume={116}, DOI={10.1002/qua.25150}, number={15}, journal={International Journal of Quantum Chemistry}, author={Partovi-Azar, Pouya and Berg, Matthias and Sanna, Simone and Kühne, Thomas D.}, year={2016}, pages={1160–1165} }
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13241
@article{Köster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title={Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations}, volume={37}, DOI={10.1002/jcc.24398}, number={19}, journal={Journal of Computational Chemistry}, author={Köster, Andreas and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and Vrabec, Jadran and Kühne, Thomas D.}, year={2016}, pages={1828–1838} }
LibreCat
| DOI
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
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
2015 | Journal Article | LibreCat-ID: 44980
@article{Cooper_Wagner_Wondrousch_Sonntag_Sonnabend_Brehm_Schüürmann_Adrian_2015, title={Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling}, volume={49 (10)}, DOI={10.1021/acs.est.5b00303}, journal={Environ. Sci. Technol.}, author={Cooper, M. and Wagner, A. and Wondrousch, D. and Sonntag, F. and Sonnabend, A. and Brehm, Martin and Schüürmann, G. and Adrian, L.}, year={2015}, pages={6018–6028} }
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44977
@article{Hollóczki_Macchiagodena_Weber_Thomas_Brehm_Stark_Russina_Triolo_Kirchner_2015, title={Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures}, volume={16 (15)}, DOI={10.1002/cphc.201500473}, journal={ChemPhysChem}, author={Hollóczki, O. and Macchiagodena, M. and Weber, H. and Thomas, M. and Brehm, Martin and Stark, A. and Russina, O. and Triolo, A. and Kirchner, B.}, year={2015}, pages={3325–3333} }
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44978
@article{Brehm_Weber_Thomas_Hollóczki_Kirchner_2015, title={Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids}, volume={16 (15)}, DOI={10.1002/cphc.201500471}, journal={ChemPhysChem}, author={Brehm, Martin and Weber, H. and Thomas, M. and Hollóczki, O. and Kirchner, B.}, year={2015}, pages={3271–3277} }
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44979
@article{Thomas_Brehm_Kirchner_2015, title={Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra}, volume={17}, DOI={10.1039/C4CP05272B}, journal={Phys. Chem. Chem. Phys.}, author={Thomas, M. and Brehm, Martin and Kirchner, B.}, year={2015}, pages={3207–3213} }
LibreCat
| DOI