| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 2020 | 872 | 2020 |
| Time-dependent extension of the long-range corrected density functional based tight-binding method JJ Kranz, M Elstner, B Aradi, T Frauenheim, V Lutsker, AD Garcia, ... Journal of Chemical Theory and Computation 13 (4), 1737-1747, 2017 | 91 | 2017 |
| Parametrization and benchmark of long-range corrected DFTB2 for organic molecules VQ Vuong, J Akkarapattiakal Kuriappan, M Kubillus, JJ Kranz, T Mast, ... Journal of Chemical Theory and Computation 14 (1), 115-125, 2018 | 83 | 2018 |
| Multi-scale approach to non-adiabatic charge transport in high-mobility organic semiconductors A Heck, JJ Kranz, T Kubar, M Elstner Journal of chemical theory and computation 11 (11), 5068-5082, 2015 | 79 | 2015 |
| Generalized density-functional tight-binding repulsive potentials from unsupervised machine learning JJ Kranz, M Kubillus, R Ramakrishnan, OA von Lilienfeld, M Elstner Journal of chemical theory and computation 14 (5), 2341-2352, 2018 | 72 | 2018 |
| Percolation with long-range correlated disorder KJ Schrenk, N Posé, JJ Kranz, LVM Van Kessenich, NAM Araújo, ... Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 88 (5 …, 2013 | 53 | 2013 |
| Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes BM Bold, M Sokolov, S Maity, M Wanko, PM Dohmen, JJ Kranz, ... Physical Chemistry Chemical Physics 22 (19), 10500-10518, 2020 | 50 | 2020 |
| Simulation of Temperature-Dependent Charge Transport in Organic Semiconductors with Various Degrees of Disorder A Heck, JJ Kranz, M Elstner Journal of chemical theory and computation 12 (7), 3087-3096, 2016 | 41 | 2016 |
| Simulation of singlet exciton diffusion in bulk organic materials JJ Kranz, M Elstner Journal of chemical theory and computation 12 (9), 4209-4221, 2016 | 37 | 2016 |
| Triptycene End‐Capped Quinoxalinophenanthrophenazines (QPPs): Influence of Substituents and Conditions on Aggregation in the Solid State L Ueberricke, D Holub, J Kranz, F Rominger, M Elstner, M Mastalerz Chemistry–A European Journal 25 (47), 11121-11134, 2019 | 26 | 2019 |
| Disentangling the photophysics of DNA-stabilized silver nanocluster emitters M Berdakin, M Taccone, KJ Julian, G Pino, CG Sanchez The Journal of Physical Chemistry C 120 (42), 24409-24416, 2016 | 19 | 2016 |
| Analytical time-dependent long-range corrected density functional tight binding (TD-LC-DFTB) gradients in DFTB+: implementation and benchmark for excited-state geometries and … M Sokolov, BM Bold, JJ Kranz, S Hofener, TA Niehaus, M Elstner Journal of Chemical Theory and Computation 17 (4), 2266-2282, 2021 | 17 | 2021 |
| Complex networks from space-filling bearings JJ Kranz, NAM Araújo, JS Andrade Jr, HJ Herrmann Physical Review E 92 (1), 012802, 2015 | 16 | 2015 |
| ezáč, CG Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, VWZ Yu and T. Frauenheim B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... J. Chem. Phys 152, 1-19, 2020 | 11 | 2020 |
| Triptycene End-Capped Quinoxalinophenanthrophenazines with Aromatic Substituents–Synthesis, Characterization, and Single-Crystal Structure Analysis L Ueberricke, S Wieland, F Rominger, M Mastalerz Organic Materials 1 (01), 050-062, 2019 | 9 | 2019 |
| Å&tild; ezáč, J B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... Sánchez, CG, 0 | 7 | |
| Correction: Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes BM Bold, M Sokolov, S Maity, M Wanko, PM Dohmen, JJ Kranz, ... Physical Chemistry Chemical Physics 25 (33), 22535-22537, 2023 | 1 | 2023 |
| DFTB+: 20.1 B Hourahine, B Aradi, A Pecchia, S Ehlert, FP Bonafé, J Řezáč, ... Zenodo, 2020 | | 2020 |
| Methodological contributions to the simulation of charge and energy transport in molecular materials J Kranz Dissertation, Karlsruhe, Karlsruher Institut für Technologie (KIT), 2017, 2018 | | 2018 |
| Parametrization and benchmark of the range separated LC-DFTB2 method for organic molecules VQ Vuong, J Kuriappan, M Kubillus, J Kranz, T Mast, T Niehaus, S Irle, ... Abstracts of Papers of the American Chemical Society 255, 2018 | | 2018 |
