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Julian J. Kranz
Julian J. Kranz
Institute of Physical Chemistry, Karlsruhe
Verifisert e-postadresse på kit.edu
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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), 2020
8042020
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
872017
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
782018
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
742015
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
682018
Percolation with long-range correlated disorder
KJ Schrenk, N Posé, JJ Kranz, LVM Van Kessenich, NAM Araújo, ...
Physical review E 88 (5), 052102, 2013
512013
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
482020
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
392016
Simulation of singlet exciton diffusion in bulk organic materials
JJ Kranz, M Elstner
Journal of chemical theory and computation 12 (9), 4209-4221, 2016
352016
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
252019
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
172016
Complex networks from space-filling bearings
JJ Kranz, NAM Araújo, JS Andrade Jr, HJ Herrmann
Physical Review E 92 (1), 012802, 2015
162015
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
142021
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
92019
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
62020
Å&tild; ezáč, J
B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ...
Sánchez, CG, 0
6
Erratum:“DFTB+, a software package for efficient approximate density functional theory based atomistic simulations”[J. Chem. Phys. 152, 124101 (2020)]
B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ...
The Journal of Chemical Physics 157 (3), 039901, 2022
42022
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
2023
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
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