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
Frömbgen, T., J. Blasius, V. Alizadeh, A. Chaumont, Martin Brehm, and B. Kirchner. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” J. Chem. Inf. Model. 62 (22) (2022): 5634–44. https://doi.org/10.1021/acs.jcim.2c01244.
LibreCat
| DOI
2022 | Preprint | LibreCat-ID: 32404
Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.
LibreCat
| Download (ext.)
| arXiv
2022 | Journal Article | LibreCat-ID: 33684 | 
Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.
LibreCat
| DOI
| Download (ext.)
2021 | Journal Article | LibreCat-ID: 21207
Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon 172 (2021): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22220
Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 29700
Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33653
Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, and Svetlana Pylaeva. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition 60, no. 28 (2021): 15371–75. https://doi.org/10.1002/anie.202103215.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 29699
Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021): 074107. https://doi.org/10.1063/5.0037319.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33587
Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas D Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33643
Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K. Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C2N Materials.” Journal of Materials Chemistry A 9, no. 39 (2021): 22563–72. https://doi.org/10.1039/d1ta05122a.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33645
Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” Scientific Reports 11, no. 1 (2021). https://doi.org/10.1038/s41598-021-81635-4.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33644
Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt, and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A 125, no. 3 (2021): 867–74. https://doi.org/10.1021/acs.jpca.0c11296.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33649
Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory and Simulations 4, no. 4 (2021). https://doi.org/10.1002/adts.202000269.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33648
Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021). https://doi.org/10.1063/5.0037319.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33655
Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33658
Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” Micromachines 12, no. 10 (2021). https://doi.org/10.3390/mi12101212.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33651
Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C 125, no. 25 (2021): 13749–58. https://doi.org/10.1021/acs.jpcc.1c03947.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33657
Mirhosseini, Hossein, Hossein Tahmasbi, Sai Ram Kuchana, Alireza Ghasemi, and Thomas Kühne. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science 197 (2021). https://doi.org/10.1016/j.commatsci.2021.110567.
LibreCat
| DOI
2021 | Conference Paper | LibreCat-ID: 33654
Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz, Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” In Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021. https://doi.org/10.1117/12.2594143.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33656
Wang, Mengying, Ahmad Ranjbar, Thomas Kühne, Rodion V. Belosludov, Yoshiyuki Kawazoe, and Yunye Liang. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” Carbon 181 (2021): 370–78. https://doi.org/10.1016/j.carbon.2021.05.026.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33659
Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33681
Silva, Marcos A.R. da, Ingrid F. Silva, Qi Xue, Benedict T.W. Lo, Nadezda V. Tarakina, Barbara N. Nunes, Peter Adler, et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” Applied Catalysis B: Environmental 304 (2021). https://doi.org/10.1016/j.apcatb.2021.120965.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33675
Mai, Lukas, Dina Maniar, Frederik Zysk, Judith Schöbel, Thomas Kühne, Katja Loos, and Anjana Devi. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions 51, no. 4 (2021): 1384–94. https://doi.org/10.1039/d1dt03753f.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45001
Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys. 23 (2021): 1242–53. https://doi.org/10.1039/D0CP04537C.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45004
Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules 26 (7) (2021): 1875. https://doi.org/10.3390/molecules26071875.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45005
Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.” J. Phys. Chem. B 125 (22) (2021): 5971–82. https://doi.org/10.1021/acs.jpcb.1c03786.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45006
Triolo, A., M. E. Di Pietro, A. Mele, F. Lo Celso, Martin Brehm, V. Di Lisio, A. Martinelli, P. Chater, and O. Russina. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” J. Chem. Phys. 154 (2021): 244501. https://doi.org/10.1063/5.0054048.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45003
Codescu, M.-A., M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J. Phys. Chem. A 125 (9) (2021): 1845–59. https://doi.org/10.1021/acs.jpca.0c10191.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45000
Mukherjee, M., D. Tripathi, Martin Brehm, C. Riplinger, and A. K. Dutta. “Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study.” J. Chem. Theory Comput. 17 (1) (2021): 105–16. https://doi.org/10.1021/acs.jctc.0c00655.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45002
Triolo, A., F. Lo Celso, Martin Brehm, V. Di Lisio, and O. Russina. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq. 331 (2021): 115750. https://doi.org/10.1016/j.molliq.2021.115750.
LibreCat
| DOI
2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19679
Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules 25 (2020). https://doi.org/10.3390/molecules25173939.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19680
Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics 421 (2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19681
Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular Physics, 2020, 1–6. https://doi.org/10.1080/00268976.2020.1797920.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19823
Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia 200 (2020). https://doi.org/10.1016/j.actamat.2020.09.028.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 21239
Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials 3, no. 10 (2020): 10061–69. https://doi.org/10.1021/acsaem.0c01740.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17375
Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne, Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater. Chem. C 8 (2020): 5211–21. https://doi.org/10.1039/C9TC06837F.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17381
Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K{\, and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020). https://doi.org/10.1126/sciadv.aay7074.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17386
Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020): 194103. https://doi.org/10.1063/5.0007045.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19844
Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini, and Harry Mönig. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials 4 (2020): 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 21112
Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys. 22 (2020): 26682–701. https://doi.org/10.1039/D0CP04712K.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 21240
Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society 142, no. 46 (2020): 19570–78. https://doi.org/10.1021/jacs.0c07992.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17374
Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini, Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys. 22 (2020): 5604–14. https://doi.org/10.1039/C9CP06568G.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17376
Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini, Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy 71 (2020): 104622. https://doi.org/10.1016/j.nanoen.2020.104622.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 33646
Majumdar, I., S.K. Sahoo, V. Parvan, Hossein Mirhosseini, B. Chacko, Y. Wang, D. Greiner, Thomas Kühne, R. Schlatmann, and I. Lauermann. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.” Applied Surface Science 538 (2020). https://doi.org/10.1016/j.apsusc.2020.148085.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 33647
Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon 172 (2020): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44995
Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale.” J. Chem. Phys. 152 (16) (2020): 164110. https://doi.org/10.1063/5.0002167.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44997
Brehm, Martin, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, and J. Kressler. “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions.” Molecules 25 (15) (2020): 3539. https://doi.org/10.3390/molecules25153539.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44998
Hunold, J., J. Eisermann, Martin Brehm, and D. Hinderberger. “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water.” J. Phys. Chem. B 124 (39) (2020): 8601–9. https://doi.org/10.1021/acs.jpcb.0c04863.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers, L., R. Hammer, D. Golze, Martin Brehm, D. Sebastiani, and W. Widdra. “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth.” Nanoscale 12 (2020): 3834–45. https://doi.org/10.1039/C9NR06592J.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44994
Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations.” J. Chem. Phys. 152 (11) (2020): 114114. https://doi.org/10.1063/1.5140635.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44999
Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.” Molecules 25 (24) (2020): 5861. https://doi.org/10.3390/molecules25245861.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44996
Brehm, Martin, M. Thomas, S. Gehrke, and B. Kirchner. “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation.” J. Chem. Phys. 152 (16) (2020): 164105. https://doi.org/10.1063/5.0005078.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 16277 |
Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020). https://doi.org/10.1063/5.0007045.
LibreCat
| Files available
| DOI
| Download (ext.)
| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” In Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. https://doi.org/10.1109/SC41405.2020.00084.
LibreCat
| DOI
| Download (ext.)
| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation 8, no. 2 (2020). https://doi.org/10.3390/computation8020039.
LibreCat
| DOI
| Download (ext.)
| arXiv
2019 | Journal Article | LibreCat-ID: 15738
Ohto, Tatsuhiko, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, Thomas D. Kühne, et al. “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface.” The Journal of Physical Chemistry Letters 10 (2019): 4914–19. https://doi.org/10.1021/acs.jpclett.9b01983.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15739
Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.” Physical Review B 100 (2019): 155103–5. https://doi.org/10.1103/physrevb.100.155103.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15740
Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas D. Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C 124 (2019): 1285–91. https://doi.org/10.1021/acs.jpcc.9b08781.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 16320
Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne, and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A, 2019, 3575–81. https://doi.org/10.1021/acs.jpca.9b00463.
LibreCat
| DOI
2019 | Dissertation | LibreCat-ID: 16327
Müller, Patrick. 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]. Paderborn, 2019. https://doi.org/10.17619/UNIPB/1-705.
LibreCat
| DOI
| Download (ext.)
2019 | Journal Article | LibreCat-ID: 13211
Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc, Hasan A Yetkin, René Gunder, Rutger Schlatmann, Thomas D Kühne, Christian A Kaufmann, and Hossein Mirhosseini. “Properties of Co-Evaporated RbInSe2 Thin Films.” Physica Status Solidi (RRL)--Rapid Research Letters 13, no. 3 (2019): 1800564. https://doi.org/10.1002/pssr.201800564.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13225
Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem 20, no. 0 (2019): 1–6. https://doi.org/10.1002/cphc.201900839.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13232
Kaliannan, Naveen Kumar , Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, and Thomas D. Kühne. “Impact of Intermolecular Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.” Molecular Physics 0, no. 0 (2019): 1–10. https://doi.org/10.1080/00268976.2019.1620358.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13233
Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne, and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A 123, no. 16 (2019): 3575–81. https://doi.org/10.1021/acs.jpca.9b00463.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13236
Walczak, Ralf, Aleksandr Savateev, Julian Joachim Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas Kühne, Bogdan Kurpil, Markus Antonietti, and Martin Oschatz. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” Sustainable Energy Fuels, 2019. https://doi.org/10.1039/C9SE00486F.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13237
Elgabarty, Hossam, Naveen Kumar Kaliannan, and Thomas D. Kühne. “Enhancement of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports 9 (2019): 10002. https://doi.org/10.1038/s41598-019-46449-5.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13230
Chugh, Manjusha, Thomas D. Kühne, and Hossein Mirhosseini. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials & Interfaces 11, no. 16 (2019): 14821−14829. https://doi.org/10.1021/acsami.9b02158.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 44992
Brehm, Martin, and M. Thomas. “Computing Bulk Phase Resonance Raman Spectra from Ab Initio Molecular Dynamics and Real-Time TDDFT.” J. Chem. Theory Comput. 15 (7) (2019): 3901–5. https://doi.org/10.1021/acs.jctc.9b00512.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 44991
Brehm, Martin, M. Pulst, J. Kressler, and D. Sebastiani. “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents.” J. Phys. Chem. B 123 (18) (2019): 3994–4003. https://doi.org/10.1021/acs.jpcb.8b12082.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 21
Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” Communications in Computational Physics 25, no. 2 (2019): 564–85. https://doi.org/10.4208/cicp.OA-2018-0053.
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 20
Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” Embedded Systems Letters 10, no. 2 (2018): 33–36. https://doi.org/10.1109/LES.2017.2760923.
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 13209
Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C 122, no. 37 (2018): 21202–9. https://doi.org/10.1021/acs.jpcc.8b06709.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” Chemistry of Materials 30, no. 19 (2018): 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13405
Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, 712–16. https://doi.org/10.1002/jcc.25641.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44989
Cerajewski, U., J. Träger, S. Henkel, A. H. Roos, Martin Brehm, and D. Hinderberger. “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl] / Urea Mixtures.” Phys. Chem. Chem. Phys. 20 (2018): 29591–600. https://doi.org/10.1039/C8CP04912B.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44986
Gehrke, S., M. von Domaros, R. Clark, O. Hollóczki, Martin Brehm, T. Welton, A. Luzar, and B. Kirchner. “Structure and Lifetimes in Ionic Liquids and Their Mixtures.” Faraday Discuss. 206 (2018): 219–45. https://doi.org/10.1039/C7FD00166E.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44988
Pylaeva, S., Martin Brehm, and D. Sebastiani. “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects.” Sci. Rep. 8 (2018): 13626. https://doi.org/10.1038/s41598-018-31935-z.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44990
Brehm, Martin, and M. Thomas. “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data.” J. Chem. Inf. Model. 58 (10) (2018): 2092–2107. https://doi.org/10.1021/acs.jcim.8b00501.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44987
Brehm, Martin, and D. Sebastiani. “Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate.” J. Chem. Phys. 148 (2018): 193802. https://doi.org/10.1063/1.5010342.
LibreCat
| DOI
2018 | Conference Paper | LibreCat-ID: 1590
Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” In Proc. Platform for Advanced Scientific Computing (PASC) Conference. New York, NY, USA: ACM, 2018. https://doi.org/10.1145/3218176.3218231.
LibreCat
| DOI
| arXiv
2017 | Journal Article | LibreCat-ID: 13238
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” Journal of Computational Chemistry 38, no. 26 (2017): 2276–82. https://doi.org/10.1002/jcc.24878.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13239
Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” The Journal of Chemical Physics 146, no. 8 (2017): 084503. https://doi.org/10.1063/1.4976836.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44983
Brehm, Martin, G. Saddiq, T. Watermann, and D. Sebastiani. “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers.” J. Phys. Chem. B 121 (35) (2017): 8311–21. https://doi.org/10.1021/acs.jpcb.7b06520.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44982
Brehm, Martin, and M. Thomas. “Computing Bulk Phase Raman Optical Activity Spectra from Ab Initio Molecular Dynamics Simulations.” J. Phys. Chem. Lett. 8 (14) (2017): 3409–14. https://doi.org/10.1021/acs.jpclett.7b01616.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44981
Slawik, C., C. Rickmeyer, Martin Brehm, A. Böhme, and G. Schüürmann. “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls.” Environ. Sci. Technol. 51 (7) (2017): 4018–26. https://doi.org/10.1021/acs.est.6b04981.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44985
Brehm, Martin, A. Kafka, M. Bamler, R. Kühne, G. Schüürmann, L. Sikk, J. Burk, et al. “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.” Adv. Exp. Med. Biol. 947 (2017): 257–301. https://doi.org/10.1007/978-3-319-47754-1_9.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 45183
Peschel, Christopher, Martin Brehm, and Daniel Sebastiani. “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7).” Polymers 9, no. 9 (2017). https://doi.org/10.3390/polym9090445.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 16319
Zimmer, Peter, Patrick Müller, Lukas Burkhardt, Rahel Schepper, Adam Neuba, Jakob Steube, Fabian Dietrich, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.” European Journal of Inorganic Chemistry, 2017, 1504–9. https://doi.org/10.1002/ejic.201700064.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 19842
Naumov, P, O Barkalov, Hossein Mirhosseini, C Felser, and S A Medvedev. “Atomic and Electronic Structures Evolution of the Narrow Band Gap Semiconductor Ag2Se under High Pressure.” Journal of Physics: Condensed Matter 28, no. 38 (2016): 385801. https://doi.org/10.1088/0953-8984/28/38/385801.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13240
Partovi-Azar, Pouya, Matthias Berg, Simone Sanna, and Thomas D. Kühne. “Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals Interactions in Density Functional Theory.” International Journal of Quantum Chemistry 116, no. 15 (2016): 1160–65. https://doi.org/10.1002/qua.25150.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13241
Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational Chemistry 37, no. 19 (2016): 1828–38. https://doi.org/10.1002/jcc.24398.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 45766
John, Christopher, Thomas Spura, and Thomas D. Kühne. “Quantum Ring-Polymer Contraction Method: Including Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab Initio Molecular Dynamics.” Phys. Rev. E 93 (2016).
LibreCat
2016 | Conference Paper | LibreCat-ID: 25
Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016.
LibreCat
2015 | Journal Article | LibreCat-ID: 44980
Cooper, M., A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, Martin Brehm, G. Schüürmann, and L. Adrian. “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling.” Environ. Sci. Technol. 49 (10) (2015): 6018–28. https://doi.org/10.1021/acs.est.5b00303.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44977
Hollóczki, O., M. Macchiagodena, H. Weber, M. Thomas, Martin Brehm, A. Stark, O. Russina, A. Triolo, and B. Kirchner. “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures.” ChemPhysChem 16 (15) (2015): 3325–33. https://doi.org/10.1002/cphc.201500473.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44978
Brehm, Martin, H. Weber, M. Thomas, O. Hollóczki, and B. Kirchner. “Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids.” ChemPhysChem 16 (15) (2015): 3271–77. https://doi.org/10.1002/cphc.201500471.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44979
Thomas, M., Martin Brehm, and B. Kirchner. “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra.” Phys. Chem. Chem. Phys. 17 (2015): 3207–13. https://doi.org/10.1039/C4CP05272B.
LibreCat
| DOI