Thomas Frauenheim

Publication Activity (10 Years)

Years Active: 2003-2023
Publications (10 Years): 4

Top Topics

Input Parameters

Software Packages

Top Venues

Comput. Phys. Commun.

J. Comput. Chem.

Open Syst. Inf. Dyn.

Publications

T. 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 (2023)
César A. Rodríguez-Rosario, Thomas Frauenheim, Alán Aspuru-Guzik
Quantum Coherences as a Thermodynamic Potential. Open Syst. Inf. Dyn. 26 (4) (2019)
Meisam Farzalipour Tabriz, Bálint Aradi, Thomas Frauenheim, Peter Deák
SLABCC: Total energy correction code for charged periodic slab models. Comput. Phys. Commun. 240 (2019)
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) (2015)
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) (2012)
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) (2012)
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) (2007)
Marius Wanko, Michael Hoffmann, Thomas Frauenheim, Marcus Elstner
Computational photochemistry of retinal proteins. J. Comput. Aided Mol. Des. 20 (7-8) (2006)
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)
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) (2003)