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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An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics
An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics
Gautam Stroscio, Cong Huy Pham, Thomas Niehaus, Nir Goldman
Journal of Chemical Theory and Computation, vol. 21, p4328-4334 (2025)
Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors
Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors
Gonzalo Díaz Mirón, Adrian Domínguez-Castro, Debarshi Banerjee, Marta Monti, Bálint Aradi, Michael Sentef, Thomas Niehaus, Ali Hassanali
Journal of Chemical Theory and Computation (2024)
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding
Tammo van der Heide, Ben Hourahine, Bálint Aradi, Thomas Frauenheim, Thomas Niehaus
Physical Review B, vol. 109, p245103 (2024)
THz to far-infrared spectra of the known crystal polymorphs of Phenylalanine
THz to far-infrared spectra of the known crystal polymorphs of Phenylalanine
Thomas Niehaus, Emilien Prost, V. Loriot, Franck Lépine, Luc Bergé, Stefan Skupin
Physical Chemistry Chemical Physics, vol. 26, p7329-7334 (2024)
Full thermoelectric characterization of a single molecule
Full thermoelectric characterization of a single molecule
Andrea Gemma, Fatemeh Tabatabaei, Ute Drechsler, Anel Zulji, Hervé Dekkiche, Nico Mosso, Thomas Niehaus, Martin R Bryce, Samy Merabia, Bernd Gotsmann
Nature Communications, vol. 14, p3868 (2023)
A p-type semi-conducting copper( i )-1,3-benzenedithiolate 2D coordination polymer with high Seebeck coefficient
A p-type semi-conducting copper( i )-1,3-benzenedithiolate 2D coordination polymer with high Seebeck coefficient
Chloé Andrade, Saly Hawila, Ahmad Abdallah, Jean-Luc Rukemampunzi, Adel Mesbah, Nathalie Guillou, Florent Perret, Stefan Wuttke, Thomas Niehaus, Régis Debord, Olivier Boisron, Stéphane Pailhès, Aude Demessence
Journal of Materials Chemistry C, vol. 11, p14540-14544 (2023)
Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method
Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method
Thomas Niehaus
The Journal of Chemical Physics, vol. 158 (2023)
Hybrid functionals for periodic systems in the density functional tight-binding method
Hybrid functionals for periodic systems in the density functional tight-binding method
Tammo van der Heide, Bálint Aradi, Ben Hourahine, Thomas Frauenheim, Thomas Niehaus
Physical Review Materials, vol. 7, p063802 (2023)
Molecular electronic refrigeration against parallel phonon heat leakage channels
Molecular electronic refrigeration against parallel phonon heat leakage channels
Fatemeh Tabatabaei, Samy Merabia, Bernd Gotsmann, Mika Prunnila, Thomas Niehaus
Nanoscale, vol. 14, p11003-11011 (2022)
Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon
Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon
D. Bissuel, T. Albaret, Thomas Niehaus
The Journal of Chemical Physics, vol. 156, p064101 (2022)
Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes
Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes
Yingchao Li, Adelia J A Aquino, Farhan Siddique, Thomas Niehaus, Hans Lischka, Dana Nachtigallová
Physical Chemistry Chemical Physics, vol. 24, p1722-1735 (2022)
How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture
How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture
Marcio T Do N. Varella, Ljiljana Stojanović, van Quan Vuong, Stephan Irle, Thomas Niehaus, Mario Barbatti
Journal of Physical Chemistry C, vol. 125, p5458–5474 (2021)
P∩N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States
P∩N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States
Thomas Hofbeck, Thomas Niehaus, Michel Fleck, Uwe Monkowius, Hartmut Yersin
Molecules, vol. 26, p3415 (2021)
Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers
Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers
Daniel C. A. Valente, Mariana T Do Casal, Mario Barbatti, Thomas Niehaus, Adelia J A Aquino, Hans Lischka, Thiago M Cardozo
The Journal of Chemical Physics, vol. 154, p044306 (2021)
Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence
Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence
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, p2441-2455 (2021)
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)
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