DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 124101, 2020 | 428 | 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 | 72 | 2017 |
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 | 58 | 2015 |
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 | 52 | 2018 |
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 | 45 | 2018 |
Percolation with long-range correlated disorder KJ Schrenk, N Posé, JJ Kranz, LVM Van Kessenich, NAM Araújo, ... Physical review E 88 (5), 052102, 2013 | 43 | 2013 |
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 | 32 | 2016 |
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 | 30 | 2020 |
Simulation of singlet exciton diffusion in bulk organic materials JJ Kranz, M Elstner Journal of chemical theory and computation 12 (9), 4209-4221, 2016 | 29 | 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 | 24 | 2019 |
Disentangling the photophysics of DNA-stabilized silver nanocluster emitters M Berdakin, M Taccone, KJ Julian, G Pino, CG Sánchez The Journal of Physical Chemistry C 120 (42), 24409-24416, 2016 | 14 | 2016 |
Complex networks from space-filling bearings JJ Kranz, NAM Araújo, JS Andrade Jr, HJ Herrmann Physical Review E 92 (1), 012802, 2015 | 14 | 2015 |
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 | 10 | 2021 |
J. ˇRezác, CG Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, VW z. Yu and T. Frauenheim B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... J. Chem. Phys 152, 124101-20, 2020 | 6 | 2020 |
Ĺ&tild; ezáč, J B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... Sánchez, CG, 0 | 6 | |
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (vol 152, 124101, 2020) B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ... JOURNAL OF CHEMICAL PHYSICS 157 (3), 2022 | | 2022 |
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 KIT-Bibliothek, 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 |