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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.

23 publication(s) affichée(s) 23 publication(s) shown
Graphenylene Nanoflakes: A Promising Platform for Toxic Gas Detection BIB HAL DOI
Graphenylene Nanoflakes: A Promising Platform for Toxic Gas Detection DOI BIB HAL
Gabriel H Batista, Ricardo Paupitz, Thomas Niehaus
ACS Omega, (2026)
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations BIB HAL DOI
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations DOI BIB HAL
Ben Hourahine, M. Berdakin, J A Bich, F P Bonafé, C. Camacho, Qiang Cui, M. Deshaye, Gonzalo Díaz Mirón, S. Ehlert, M. Elstner, T. Frauenheim, Nir Goldman, R A González León, Tammo van der Heide, S. Irle, T. Kowalczyk, Tomáš Kubař, I S Lee, Adrian Domínguez-Castro, A. Maryewski, T. Melson, Seung Kyu Min, Thomas Niehaus, A M N Niklasson, A. Pecchia, Karsten Reuter, C G Sánchez, C. Scheurer, Michael Sentef, P V Stishenko, V Q Vuong, Bálint Aradi
Journal of Physical Chemistry A, vol. 129, p. 5373-5390, (2025)
Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface BIB HAL DOI
Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface DOI BIB HAL
Qing Wang, Mingjun Gu, Carine Michel, Nir Goldman, Thomas Niehaus, Stephan N. Steinmann
Journal of Chemical Theory and Computation, vol. 21, p. 5267-5278, (2025)
An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics BIB HAL DOI
An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics DOI BIB HAL
Gautam Dutta Stroscio, Cong Huy Pham, Thomas Niehaus, Nir Goldman
Journal of Chemical Theory and Computation, vol. 21, p. 4328-4334, (2025)
Upcycling polyethersulfones to luminescent materials by aminolysis BIB HAL DOI
Upcycling polyethersulfones to luminescent materials by aminolysis DOI BIB HAL
Johan Liotier, Leila Issoufou Alfari, Benoit Mahler, Thomas Niehaus, Christophe Dujardin, Simon Guelen, Vincent Schanen, Véronique Dufaud, Jean Raynaud, Vincent Monteil
Polymer Chemistry, vol. 16, p. 1139-1145, (2025)
Upcycling polyethersulfones to luminescent materials by aminolysis BIB HAL DOI
Upcycling polyethersulfones to luminescent materials by aminolysis DOI BIB HAL
Johan Liotier, Leila Issoufou Alfari, Benoit Mahler, Thomas Niehaus, Christophe Dujardin, Simon Guelen, Vincent Schanen, Véronique Dufaud, Jean Raynaud, Vincent Monteil
Polymer Chemistry, vol. 16, p. 1139-1145, (2025)
Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors BIB HAL DOI
Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors DOI BIB HAL
Gonzalo Díaz Mirón, Adrian Domínguez-Castro, Debarshi Banerjee, Marta Monti, Bálint Aradi, Michael Sentef, Thomas Niehaus, Ali Hassanali
Journal of Chemical Theory and Computation, vol. 20, p. 10602 - 10614, (2024)
Investigating of organic molecules at the water- platinum interface: From single-crystal surfaces to nanoparticles via density functional tight binding BIB HAL
Investigating of organic molecules at the water- platinum interface: From single-crystal surfaces to nanoparticles via density functional tight binding BIB HAL
Stephan N. Steinmann, Thomas Niehaus, Carine Michel
(2024)
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding BIB HAL DOI
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding DOI BIB HAL
Tammo van der Heide, Ben Hourahine, Bálint Aradi, Thomas Frauenheim, Thomas Niehaus
Physical Review B, vol. 109, p. 245103, (2024)
THz to far-infrared spectra of the known crystal polymorphs of Phenylalanine BIB HAL DOI
THz to far-infrared spectra of the known crystal polymorphs of Phenylalanine DOI BIB HAL
Thomas Niehaus, Emilien Prost, V. Loriot, Franck Lépine, Luc Bergé, Stefan Skupin
Physical Chemistry Chemical Physics, vol. 26, p. 7329-7334, (2024)
Full thermoelectric characterization of a single molecule BIB HAL DOI
Full thermoelectric characterization of a single molecule DOI BIB HAL
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, p. 3868, (2023)
A p-type semi-conducting copper( i )-1,3-benzenedithiolate 2D coordination polymer with high Seebeck coefficient BIB HAL DOI
A p-type semi-conducting copper( i )-1,3-benzenedithiolate 2D coordination polymer with high Seebeck coefficient DOI BIB HAL
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, p. 14540-14544, (2023)
Reactions of Organic Molecules at the Water/Platinum interface: Parametrization of Density Functional Tight-Binding (DFTB) BIB HAL
Reactions of Organic Molecules at the Water/Platinum interface: Parametrization of Density Functional Tight-Binding (DFTB) BIB HAL
Qing Wang, Thomas Niehaus, Stephan N. Steinmann
(2023)
Hybrid functionals for periodic systems in the density functional tight-binding method BIB HAL DOI
Hybrid functionals for periodic systems in the density functional tight-binding method DOI BIB HAL
Tammo van der Heide, Bálint Aradi, Ben Hourahine, Thomas Frauenheim, Thomas Niehaus
Physical Review Materials, vol. 7, p. 063802, (2023)
Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method BIB HAL DOI
Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method DOI BIB HAL
Thomas Niehaus
The Journal of Chemical Physics, vol. 158, (2023)
Molecular electronic refrigeration against parallel phonon heat leakage channels BIB HAL DOI
Molecular electronic refrigeration against parallel phonon heat leakage channels DOI BIB HAL
Fatemeh Tabatabaei, Samy Merabia, Bernd Gotsmann, Mika Prunnila, Thomas Niehaus
Nanoscale, vol. 14, p. 11003-11011, (2022)
Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon BIB HAL DOI
Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon DOI BIB HAL
D. Bissuel, T. Albaret, Thomas Niehaus
The Journal of Chemical Physics, vol. 156, p. 064101, (2022)
Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes BIB HAL DOI
Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes DOI BIB HAL
Yingchao Li, Adelia J A Aquino, Farhan Siddique, Thomas Niehaus, Hans Lischka, Dana Nachtigallová
Physical Chemistry Chemical Physics, vol. 24, p. 1722-1735, (2022)
Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations BIB HAL DOI
Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations DOI BIB HAL
Thomas Niehaus
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, vol. 140, p. 34, (2021)
Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers BIB HAL DOI
Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers DOI BIB HAL
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, p. 044306, (2021)
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