Thomas Niehaus
Université Claude Bernard Lyon 1
H-index: 39
Europe-France
Top articles of Thomas Niehaus
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
THz to far-infrared spectra of the known crystal polymorphs of phenylalanine | Physical Chemistry Chemical Physics | Thomas A Niehaus Emilien Prost Vincent Loriot Franck Lépine Luc Bergé | 2024 |
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 A Niehaus | 2024/3/21 | |
Approximate range-separated DFT for the band structure of complex materials | APS March Meeting Abstracts | Thomas Niehaus Thomas Frauenheim Tammo von der Heide Balint Aradi Ben Hourahine | 2023 |
Screened range-separated hybrid functionals in the density functional tight-binding method: theory and implementation for periodic systems | APS March Meeting Abstracts | Tammo van der Heide Balint Aradi Benjamin Hourahine Thomas Frauenheim Thomas Niehaus | 2023 |
Full thermoelectric characterization of a single molecule | Nature Communications | Andrea Gemma Fatemeh Tabatabaei Ute Drechsler Anel Zulji Hervé Dekkiche | 2023/6/30 |
Hybrid functionals for periodic systems in the density functional tight-binding method | Physical Review Materials | Tammo van der Heide Bálint Aradi Ben Hourahine Thomas Frauenheim Thomas A Niehaus | 2023/6/6 |
Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method | The Journal of Chemical Physics | Thomas A Niehaus | 2023/2/7 |
A p-type semi-conducting copper (i)-1, 3-benzenedithiolate 2D coordination polymer with high Seebeck coefficient | Journal of Materials Chemistry C | Chloé Andrade Saly Hawila Ahmad Abdallah Jean-Luc Rukemampunzi Adel Mesbah | 2023 |
Interplay of electron and phonon channels in the refrigeration through molecular junctions | arXiv preprint arXiv:2201.11558 | Fatemeh Tabatabaei Samy Merabia Bernd Gotsmann Mika Prunnila Thomas A Niehaus | 2022/1/27 |
Molecular electronic refrigeration against parallel phonon heat leakage channels | Nanoscale | Fatemeh Tabatabaei Samy Merabia Bernd Gotsmann Mika Prunnila Thomas A Niehaus | 2022 |
Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes | Physical Chemistry Chemical Physics | Yingchao Li Adélia JA Aquino Farhan Siddique Thomas A Niehaus Hans Lischka | 2022 |
Erratum:“DFTB+, a software package for efficient approximate density functional theory based atomistic simulations”[J. Chem. Phys. 152, 124101 (2020)] | The Journal of Chemical Physics | B Hourahine B Aradi V Blum F Bonafé A Buccheri | 2022/7/21 |
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (vol 152, 124101, 2020) | The Journal of Chemical Physics | B Hourahine B Aradi V Blum F Bonafé A Buccheri | 2020/3/31 |
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 | Dylan Bissuel Tristan Albaret Thomas A Niehaus | 2022/2/14 |
Analytical time-dependent long-range corrected density functional tight binding (TD-LC-DFTB) gradients in DFTB+: implementation and benchmark for excited-state geometries and … | Journal of Chemical Theory and Computation | Monja Sokolov Beatrix M Bold Julian J Kranz Sebastian Höfener Thomas A Niehaus | 2021/3/9 |
How the size and density of charge-transfer excitons depend on heterojunction’s architecture | The Journal of Physical Chemistry C | Marcio T do N Varella Ljiljana Stojanovic Van Quan Vuong Stephan Irle Thomas A Niehaus | 2021/3/3 |
Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers | The Journal of Chemical Physics | Daniel CA Valente Mariana T Do Casal Mario Barbatti Thomas A Niehaus Adelia JA Aquino | 2021/1/28 |
Correction: Electronic conductance and thermopower of single-molecule junctions of oligo (phenyleneethynylene) derivatives | Nanoscale | Hervé Dekkiche Andrea Gemma Fatemeh Tabatabaei Andrei S Batsanov Thomas Niehaus | 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 | Thomas Hofbeck Thomas A Niehaus Michel Fleck Uwe Monkowius Hartmut Yersin | 2021/6/4 |
Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence | Chemical science | Bo Zhi Xiaoxiao Yao Meng Wu Arielle Mensch Yi Cui | 2021 |
Co-Authors
