Profil

Nom:
Name:
NIEHAUS Thomas
Equipe(s):
Team(s):
  • Modélisation de la Matière Condensée et des Interfaces
Position:
Enseignant-chercheur
Bureau(x):
Office(s):
  • BRILLOUIN / 4ème / 14-006
Mel:
Mail:
thomas.niehaus@univ-lyon1.fr
Tél(s):
Phone(s):
  • 0472431571
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules
V. Q. Vuong, J. A. Kuriappan, M. Kubillus, J. J. Kranz, T. Mast, Thomas Niehaus, S. Irle, M. Elstner
Journal of Chemical Theory and Computation, vol. 14, p115-125 (2018)
All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies
P. A. Plotz, J. Megow, Thomas Niehaus, O. Kuhn
Journal of Chemical Theory and Computation, vol. 14, p5001-5010 (2018)
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods
Xing Gao, Shuming Bai, Daniele Fazzi, Thomas Niehaus, Mario Barbatti, Walter Thiel
Journal of Chemical Theory and Computation, vol. 13, p515-524 (2017)
Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach
P. A. Plotz, J. Megow, Thomas Niehaus, O. Kuhn
The Journal of Chemical Physics, vol. 146, p084112 (2017)
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping
Ljiljana Stojanović, Saadullah G Aziz, Rifaat H Hilal, Felix Plasser, Thomas Niehaus, Mario Barbatti
Journal of Chemical Theory and Computation, vol. 13, p5846-5860 (2017)
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method
J. J. Kranz, M. Elstner, B. Aradi, T. Frauenheim, V. Lutsker, A. D. Garcia, Thomas Niehaus
Journal of Chemical Theory and Computation, vol. 13, p1737-1747 (2017)
Effects of different electron donating groups on dye regeneration and aggregation in phenothiazine-based dye-sensitized solar cells
S. Feng, Q. S. Li, Thomas Niehaus, Z. S. Li
Organic Electronics, vol. 42, p234-243 (2017)
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping
Ljiljana Stojanovic, Saadullah G. Aziz, Rifaat H. Hilal, Felix Plasser, Thomas Niehaus, Mario Barbatti
Journal of Chemical Theory and Computation, vol. 13, p5846--5860 (2017)
Biphasic aggregation of a perylene bisimide dye identified by exciton-vibrational spectra
P. A. Plotz, S. P. Polyutov, S. D. Ivanov, F. Fennel, S. Wolter, Thomas Niehaus, Z. Xie, S. Lochbrunner, F. Wurthner, Oliver Kühn
Physical Chemistry Chemical Physics, vol. 18, p25110-25119 (2016)
Light Absorption of Contacted Molecules: Insights and Impediments from Atomistic Simulations
Thomas Niehaus, Thomas Frauenheim, Bjoern Korff
Journal of Physical Chemistry C, vol. 120, p3699-3704 (2016)
Graphene quantum dots with visible light absorption of the carbon core: insights from single-particle spectroscopy and first principles based theory
S. Ghosh, M. Awasthi, M. Ghosh, M. Seibt, Thomas Niehaus
2D Materials, vol. 3, p041008 (2016)
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
R. Ruger, Thomas Niehaus, Lenthe E. Van, T. Heine, L. Visscher
The Journal of Chemical Physics, vol. 145, p184102 (2016)
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