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Profil

Thomas NIEHAUS
Nom:Name:NIEHAUS Thomas
Position:Position:Enseignant-chercheur
Mel:Mail:thomas.niehaus[at]univ-lyon1.fr
Equipe:Team:Modélisation de la Matière Condensée et des Interfaces
Bureau(x):Office(s):BRILLOUIN / 4ème / 14-006
Tél(s):Phone(s):0472431571
Google Scholar ResearchGate Site web
23 publications à l'ILM ces 5 dernières années. 23 publications at ILM in the last 5 years. Voir les 42 publications des 15 dernières années. See 42 publications from the last 15 years.

42 publication(s) affichée(s) 42 publication(s) shown
P∩N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States BIB HAL DOI
P∩N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States DOI BIB HAL
Thomas Hofbeck, Thomas Niehaus, Michel Fleck, Uwe Monkowius, Hartmut Yersin
Molecules, vol. 26, p. 3415, (2021)
How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture BIB HAL DOI
How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture DOI BIB HAL
Marcio T Do N. Varella, Ljiljana Stojanović, van Quan Vuong, Stephan Irle, Thomas Niehaus, Mario Barbatti
Journal of Physical Chemistry C, vol. 125, p. 5458–5474, (2021)
Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence BIB HAL DOI
Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence DOI BIB HAL
Bo Zhi, Xiaoxiao Yao, Meng Wu, Arielle Mensch, Yi Cui, Jiahua Deng, Juan Duchimaza-Heredia, Kasidet Jing Trerayapiwat, Thomas Niehaus, Yoshio Nishimoto, Benjamin Frank, Yongqian Zhang, Riley Lewis, Elaine Kappel, Robert Hamers, Howard Fairbrother, Galya Orr, Catherine Murphy, Qiang Cui, Christy Haynes
Chemical Science, vol. 12, p. 2441-2455, (2021)
Simulation of Structural Evolution Using Time-Dependent Density-Functional Based Tight-Binding Method BIB HAL DOI
Simulation of Structural Evolution Using Time-Dependent Density-Functional Based Tight-Binding Method DOI BIB HAL
Seung Mi Lee, Thomas Niehaus
Journal of Nanoscience and Nanotechnology, vol. 20, p. 7206-7209, (2020)
Liquid-Solid Slip on Charged Walls: The Dramatic Impact of Charge Distribution BIB HAL DOI
Liquid-Solid Slip on Charged Walls: The Dramatic Impact of Charge Distribution DOI BIB HAL
Yanbo Xie, Li Fu, Thomas Niehaus, Laurent Joly
Physical Review Letters, vol. 125, p. 014501, (2020)
Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives BIB HAL DOI
Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives DOI BIB HAL
Hervé Dekkiche, Andrea Gemma, Fatemeh Tabatabaei, Andrei Batsanov, Thomas Niehaus, Bernd Gotsmann, Martin Bryce
Nanoscale, vol. 12, p. 18908-18917, (2020)
Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions BIB HAL DOI
Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions DOI BIB HAL
Thomas Niehaus, Sigismund Melissen, Balint Aradi, S Mehdi Vaez Allaei
Journal of Physics: Condensed Matter, vol. 31, p. 395901, (2019)
Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering BIB HAL DOI
Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering DOI BIB HAL
Rui-Xue Chen, Adelia J A Aquino, Andrew C.-H. Sue, Thomas Niehaus, Hans Lischka
Journal of Physical Chemistry A, vol. 123, p. 4532-4542, (2019)
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding BIB HAL DOI
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding DOI BIB HAL
van Quan Vuong, Yoshio Nishimoto, Dmitri Fedorov, Bobby Sumpter, Thomas Niehaus, Stephan Irle
Journal of Chemical Theory and Computation, vol. 15, p. 3008-3020, (2019)
All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies BIB HAL DOI
All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies DOI BIB HAL
P. A. Plotz, J. Megow, Thomas Niehaus, O. Kuhn
Journal of Chemical Theory and Computation, vol. 14, p. 5001-5010, (2018)
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules BIB HAL DOI
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules DOI BIB HAL
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, p. 115-125, (2018)
Carboxythiazole is a key microbial nutrient currency and critical component of thiamin biosynthesis BIB HAL DOI
Carboxythiazole is a key microbial nutrient currency and critical component of thiamin biosynthesis DOI BIB HAL
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, p. 5940, (2018)
Parametrization and benchmark of the range separated LC-DFTB2 method for organic molecules BIB HAL
Parametrization and benchmark of the range separated LC-DFTB2 method for organic molecules BIB HAL
V. Q. Vuong, J. Kuriappan, M. Kubillus, J. Kranz, T. Mast, Thomas Niehaus, S. Irle, M. Elstner
Abstracts of Papers of the American Chemical Society, vol. 255, (2018)
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping BIB HAL DOI
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping DOI BIB HAL
Ljiljana Stojanovic, Saadullah G. Aziz, Rifaat H. Hilal, Felix Plasser, Thomas Niehaus, Mario Barbatti
Journal of Chemical Theory and Computation, vol. 13, p. 5846--5860, (2017)
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods BIB HAL DOI
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods DOI BIB HAL
Xing Gao, Shuming Bai, Daniele Fazzi, Thomas Niehaus, Mario Barbatti, Walter Thiel
Journal of Chemical Theory and Computation, vol. 13, p. 515-524, (2017)
Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach BIB HAL DOI
Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach DOI BIB HAL
P. A. Plotz, J. Megow, Thomas Niehaus, O. Kuhn
The Journal of Chemical Physics, vol. 146, p. 084112, (2017)
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method BIB HAL DOI
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method DOI BIB HAL
J. J. Kranz, M. Elstner, B. Aradi, T. Frauenheim, V. Lutsker, A. D. Garcia, Thomas Niehaus
Journal of Chemical Theory and Computation, vol. 13, p. 1737-1747, (2017)
Effects of different electron donating groups on dye regeneration and aggregation in phenothiazine-based dye-sensitized solar cells BIB HAL DOI
Effects of different electron donating groups on dye regeneration and aggregation in phenothiazine-based dye-sensitized solar cells DOI BIB HAL
S. Feng, Q. S. Li, Thomas Niehaus, Z. S. Li
Organic Electronics, vol. 42, p. 234-243, (2017)
Graphene quantum dots with visible light absorption of the carbon core: insights from single-particle spectroscopy and first principles based theory BIB HAL DOI
Graphene quantum dots with visible light absorption of the carbon core: insights from single-particle spectroscopy and first principles based theory DOI BIB HAL
S. Ghosh, M. Awasthi, M. Ghosh, M. Seibt, Thomas Niehaus
2D Materials, vol. 3, p. 041008, (2016)
Biphasic aggregation of a perylene bisimide dye identified by exciton-vibrational spectra BIB HAL DOI
Biphasic aggregation of a perylene bisimide dye identified by exciton-vibrational spectra DOI BIB HAL
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, p. 25110-25119, (2016)
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