Thomas Frauenheim

According to our database, Thomas Frauenheim authored at least 10 papers between 2003 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

Fortnet, a software package for training Behler-Parrinello neural networks.

Tammo van der Heide, Jolla Kullgren, Peter Broqvist, V. Bacic, Thomas Frauenheim, Bálint Aradi

Comput. Phys. Commun., 2023

2019

Quantum Coherences as a Thermodynamic Potential.

César A. Rodríguez-Rosario, Thomas Frauenheim, Alán Aspuru-Guzik

Open Syst. Inf. Dyn., 2019

SLABCC: Total energy correction code for charged periodic slab models.

Meisam Farzalipour Tabriz, Bálint Aradi, Thomas Frauenheim, Peter Deák

Comput. Phys. Commun., 2019

2015

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.

Arnaud Fihey, Christian Hettich, Jérémy Touzeau, François Maurel, Aurélie Perrier, Christof Köhler, Bálint Aradi, Thomas Frauenheim

J. Comput. Chem., 2015

2012

A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te).

Supriya Saha, Sougata Pal, Pranab Sarkar, A. L. Rosa, Thomas Frauenheim

J. Comput. Chem., 2012

Analytical excited state forces for the time-dependent density-functional tight-binding method [Journal of Computational Chemistry 28, 2589].

D. Heringer, T. A. Niehaus, Marius Wanko, Thomas Frauenheim

J. Comput. Chem., 2012

2007

Analytical excited state forces for the time-dependent density-functional tight-binding method.

D. Heringer, T. A. Niehaus, Marius Wanko, Thomas Frauenheim

J. Comput. Chem., 2007

2006

Computational photochemistry of retinal proteins.

Marius Wanko, Michael Hoffmann, Thomas Frauenheim, Marcus Elstner

J. Comput. Aided Mol. Des., 2006

2004

Molecular force field parametrization using multi-objective evolutionary algorithms.

Sanaz Mostaghim, Michael Hoffmann, Peter H. Konig, Thomas Frauenheim, Jürgen Teich

Proceedings of the IEEE Congress on Evolutionary Computation, 2004

2003

Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis.

Marcus Elstner, Qiang Cui, Petra Munih, Efthimios Kaxiras, Thomas Frauenheim, Martin Karplus

J. Comput. Chem., 2003