• Modélisation de la Matière Condensée et des Interfaces
  • BRILLOUIN / 4ème / 14-006
  • 0472431571
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
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
D. Bissuel, T. Albaret, Thomas Niehaus
Journal of Chemical Physics, vol. 156, p064101 (2022)
Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes
Yingchao Li, Adélia Aquino, Farhan Siddique, Thomas Niehaus, Hans Lischka, Dana Nachtigallová
Physical Chemistry Chemical Physics, vol. 24, p1722-1735 (2022)
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
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
Thomas Hofbeck, Thomas Niehaus, Michel Fleck, Uwe Monkowius, Hartmut Yersin
Molecules, vol. 26, p3415 (2021)
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)
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
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, vol. 140, p34 (2021)
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
Hervé Dekkiche, Andrea Gemma, Fatemeh Tabatabaei, Andrei Batsanov, Thomas Niehaus, Bernd Gotsmann, Martin Bryce
Nanoscale, vol. 12, p18908-18917 (2020)
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)
Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions
Thomas Niehaus, Sigismund Melissen, Balint Aradi, S Mehdi Vaez Allaei
Journal of Physics: Condensed Matter, vol. 31, p395901 (2019)
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
van Quan Vuong, Yoshio Nishimoto, Dmitri Fedorov, Bobby Sumpter, Thomas Niehaus, Stephan Irle
Journal of Chemical Theory and Computation, vol. 15, p3008-3020 (2019)
Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering
Rui-Xue Chen, Adélia Aquino, Andrew C.-H. Sue, Thomas Niehaus, Hans Lischka
Journal of Physical Chemistry A, vol. 123, p4532-4542 (2019)
Carboxythiazole is a key microbial nutrient currency and critical component of thiamin biosynthesis
Ryan W Paerl, Erin M Bertrand, Elden Rowland, Phillippe Schatt, Mohamed Mehiri, Thomas Niehaus, Andrew D Hanson, Lasse Riemann, François-Yves Bouget
Scientific Reports, vol. 8, p5940 (2018)
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules
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, p115-125 (2018)
All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies
P. A. Plotz, J. Megow, Thomas Niehaus, O. Kuhn
Journal of Chemical Theory and Computation, vol. 14, p5001-5010 (2018)
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods
Xing Gao, Shuming Bai, Daniele Fazzi, Thomas Niehaus, Mario Barbatti, Walter Thiel
Journal of Chemical Theory and Computation, vol. 13, p515-524 (2017)
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