Profil

Thomas NIEHAUS
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

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All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies
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
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)
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping
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)
Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach
Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach
P. A. Plotz, J. Megow, Thomas Niehaus, O. Kuhn
Journal of Chemical Physics, vol. 146, p084112 (2017)
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method
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
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
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
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
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
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
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
R. Ruger, Thomas Niehaus, Lenthe E. Van, T. Heine, L. Visscher
Journal of Chemical Physics, vol. 145, p184102 (2016)
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