Profil
Nom:
NIEHAUS Thomas
Equipe(s):
- Modélisation de la Matière Condensée et des Interfaces
Position:
Enseignant-chercheur
Bureau(x):
- BRILLOUIN / 4ème / 14-006
Mel:
thomas.niehaus@univ-lyon1.fr
Tél(s):
- 0472431571
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding
Physical Review B, vol. 109, p245103
(2024)
Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors
Journal of Chemical Theory and Computation
(2024)
THz to far-infrared spectra of the known crystal polymorphs of Phenylalanine
Physical Chemistry Chemical Physics, vol. 26, p7329-7334
(2024)
Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method
The Journal of Chemical Physics, vol. 158
(2023)
A p-type semi-conducting copper( i )-1,3-benzenedithiolate 2D coordination polymer with high Seebeck coefficient
Journal of Materials Chemistry C, vol. 11, p14540-14544
(2023)
Hybrid functionals for periodic systems in the density functional tight-binding method
Physical Review Materials, vol. 7, p063802
(2023)
Full thermoelectric characterization of a single molecule
Nature Communications, vol. 14, p3868
(2023)
Molecular electronic refrigeration against parallel phonon heat leakage channels
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
The Journal of Chemical Physics, vol. 156, p064101
(2022)
Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes
Physical Chemistry Chemical Physics, vol. 24, p1722-1735
(2022)
Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers
The Journal of Chemical Physics, vol. 154, p044306
(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
Molecules, vol. 26, p3415
(2021)
How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture
Journal of Physical Chemistry C, vol. 125, p5458–5474
(2021)
Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence
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
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, vol. 140, p34
(2021)
Liquid-Solid Slip on Charged Walls: The Dramatic Impact of Charge Distribution
Physical Review Letters, vol. 125, p014501
(2020)
Simulation of Structural Evolution Using Time-Dependent Density-Functional Based Tight-Binding Method
Journal of Nanoscience and Nanotechnology, vol. 20, p7206-7209
(2020)
Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives
Nanoscale, vol. 12, p18908-18917
(2020)
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
Journal of Chemical Theory and Computation, vol. 15, p3008-3020
(2019)