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2020 – today
- 2023
[j9]Tammo van der Heide
, Jolla Kullgren, Peter Broqvist, V. Bacic, Thomas Frauenheim, Bálint Aradi:
Fortnet, a software package for training Behler-Parrinello neural networks. Comput. Phys. Commun. 284: 108580 (2023)
2010 – 2019
- 2019
- [j8]Meisam Farzalipour Tabriz, Bálint Aradi, Thomas Frauenheim, Peter Deák:
SLABCC: Total energy correction code for charged periodic slab models. Comput. Phys. Commun. 240: 101-105 (2019) - [j7]César A. Rodríguez-Rosario, Thomas Frauenheim, Alán Aspuru-Guzik:
Quantum Coherences as a Thermodynamic Potential. Open Syst. Inf. Dyn. 26(4): 1950022:1-1950022:19 (2019) - 2015
- [j6]Arnaud Fihey, Christian Hettich, Jérémy Touzeau, François Maurel, Aurélie Perrier, Christof Köhler, Bálint Aradi, Thomas Frauenheim:
SCC-DFTB parameters for simulating hybrid gold-thiolates compounds. J. Comput. Chem. 36(27): 2075-2087 (2015) - 2012
- [j5]D. Heringer, T. A. Niehaus, Marius Wanko, Thomas Frauenheim:
Analytical excited state forces for the time-dependent density-functional tight-binding method [Journal of Computational Chemistry 28, 2589]. J. Comput. Chem. 33(5): 593 (2012) - [j4]Supriya Saha, Sougata Pal, Pranab Sarkar, A. L. Rosa, Thomas Frauenheim:
A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te). J. Comput. Chem. 33(12): 1165-1178 (2012)
2000 – 2009
- 2007
- [j3]D. Heringer, T. A. Niehaus, Marius Wanko, Thomas Frauenheim:
Analytical excited state forces for the time-dependent density-functional tight-binding method. J. Comput. Chem. 28(16): 2589-2601 (2007) - 2006
- [j2]Marius Wanko, Michael Hoffmann, Thomas Frauenheim, Marcus Elstner:
Computational photochemistry of retinal proteins. J. Comput. Aided Mol. Des. 20(7-8): 511-518 (2006) - 2004
- [c1]Sanaz Mostaghim, Michael Hoffmann, Peter H. Konig, Thomas Frauenheim, Jürgen Teich:
Molecular force field parametrization using multi-objective evolutionary algorithms. IEEE Congress on Evolutionary Computation 2004: 212-219 - 2003
- [j1]Marcus Elstner, Qiang Cui, Petra Munih, Efthimios Kaxiras, Thomas Frauenheim, Martin Karplus:
Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis. J. Comput. Chem. 24(5): 565-581 (2003)
Coauthor Index
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