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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Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations
Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations
Thomas Niehaus
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, vol. 140, p34 (2021)
Liquid-Solid Slip on Charged Walls: The Dramatic Impact of Charge Distribution
Liquid-Solid Slip on Charged Walls: The Dramatic Impact of Charge Distribution
Yanbo Xie, Li Fu, Thomas Niehaus, Laurent Joly
Physical Review Letters, vol. 125, p014501 (2020)
Simulation of Structural Evolution Using Time-Dependent Density-Functional Based Tight-Binding Method
Simulation of Structural Evolution Using Time-Dependent Density-Functional Based Tight-Binding Method
Seung Mi Lee, Thomas Niehaus
Journal of Nanoscience and Nanotechnology, vol. 20, p7206-7209 (2020)
Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives
Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives
Hervé Dekkiche, Andrea Gemma, Fatemeh Tabatabaei, Andrei Batsanov, Thomas Niehaus, Bernd Gotsmann, Martin Bryce
Nanoscale, vol. 12, p18908-18917 (2020)
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
van Quan Vuong, Yoshio Nishimoto, Dmitri Fedorov, Bobby Sumpter, Thomas Niehaus, Stephan Irle
Journal of Chemical Theory and Computation, vol. 15, p3008-3020 (2019)
Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions
Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions
Thomas Niehaus, Sigismund Melissen, Balint Aradi, S Mehdi Vaez Allaei
Journal of Physics: Condensed Matter, vol. 31, p395901 (2019)
Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering
Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering
Rui-Xue Chen, Adelia J A Aquino, Andrew C.-H. Sue, Thomas Niehaus, Hans Lischka
Journal of Physical Chemistry A, vol. 123, p4532-4542 (2019)
Carboxythiazole is a key microbial nutrient currency and critical component of thiamin biosynthesis
Carboxythiazole is a key microbial nutrient currency and critical component of thiamin biosynthesis
Ryan W Paerl, Erin M Bertrand, Elden Rowland, Phillippe Schatt, Mohamed Mehiri, Thomas Niehaus, Andrew D Hanson, Lasse Riemann, Francois-Yves Bouget
Scientific Reports, vol. 8, p5940 (2018)
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules
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
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
The 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)
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