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Thomas A. Niehaus

cnrs and universite claude bernard lyon 1

37H-index
171Paper Count
6.2KCitation Count
Published Papers 73
Publication Date
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Graphenylene Nanoflakes: A Promising Platform for Toxic Gas Detection
errACS Omega
IF4.3
err2026-05-23
err0
errOAAI
errGabriel H. Batista; Ricardo Paupitz; Thomas Niehaus
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Rigorous Excited-State Entropy in Finite-Temperature Time-Dependent Density Functional Theory
errThe Journal of Physical Chemistry Letters
IF0
err2026-04-06
err0
PREAI
errT. A. Niehaus
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Semiconducting-to-metallic transition leading to large n-type Seebeck coefficient in a copper thiolate-based coordination polymer
errSynthetic Metals
IF4.6
err2025-07-30
err0
PREAI
errChloé Andrade; Alexis Giraudon; Régis Debord; Nathalie Guillou; Erik Elkaim; Florent Perret; Thomas Niehaus; Aude Demessence; Stéphane Pailhès
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Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-05-09
err0
PREAI
errWang, Qing; Gu, Mingjun; Michel, Carine; Goldman, Nir; Niehaus, Thomas
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An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-05-01
err0
PREAI
errStroscio, Gautam D.; Pham, Cong Huy; Niehaus, Thomas A.; Goldman, Nir
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Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-20
err1
PREAI
errMiron, Gonzalo Diaz; Lien-Medrano, Carlos R.; Banerjee, Debarshi; Monti, Marta; Aradi, Balint; Sentef, Michael A.; Niehaus, Thomas A.; Hassanali, Ali
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Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding
errPHYSICAL REVIEW B
IF3.7
err2024-06-03
err1
errOAAI
errvan der Heide, Tammo; Hourahine, Ben; Aradi, Balint; Frauenheim, Thomas; Niehaus, Thomas A.
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Full thermoelectric characterization of a single molecule
errNATURE COMMUNICATIONS
IF15.7
err2023-06-30
err15
errOAAI
errGemma, Andrea; Tabatabaei, Fatemeh; Drechsler, Ute; Zulji, Anel; Dekkiche, Herve; Mosso, Nico; Niehaus, Thomas; Bryce, Martin R.; Merabia, Samy; Gotsmann, Bernd
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Hybrid functionals for periodic systems in the density functional tight-binding method
errPHYSICAL REVIEW MATERIALS
IF3.4
err2023-06-06
err5
errOAAI
errvan der Heide, Tammo; Aradi, Balint; Hourahine, Ben; Frauenheim, Thomas; Niehaus, Thomas A.
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Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-02-02
err5
PREAI
errNiehaus, Thomas A. A.
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A p-type semi-conducting copper(I)-1,3-benzenedithiolate 2D coordination polymer with high Seebeck coefficient
errJOURNAL OF MATERIALS CHEMISTRY C
IF5.1
err2023-01-01
err2
errOAAI
errAndrade, Chloe; Hawila, Saly; Abdallah, Ahmad; Rukemampunzi, Jean-Luc; Mesbah, Adel; Guillou, Nathalie; Perret, Florent; Wuttke, Stefan; Niehaus, Thomas; Debord, Regis; Boisron, Olivier; Pailhes, Stephane; Demessence, Aude
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (vol 152, 124101, 2020)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-07-18
err5
errOAAI
errHourahine, B.; Aradi, B.; Blum, V.; Bonafe, F.; Buccheri, A.; Camacho, C.; Cevallos, C.; Deshaye, M. Y.; Dumitrica, T.; Dominguez, A.; Ehlert, S.; Elstner, M.; van der Heide, T.; Hermann, J.; Irle, S.; Jakowski, J.; Kranz, J. J.; Koehler, C.; Kowalczyk, T.; Kubar, T.; Lee, I. S.; Lutsker, V.; Maurer, R. J.; Min, S. K.; Mitchell, I.; Negre, C.; Niehaus, T. A.; Niklasson, A. M. N.; Page, A. J.; Pecchia, A.; Penazzi, G.; Persson, M. P.; Rezac, J.; Sanchez, C. G.; Sternberg, M.; Stohr, M.; Stuckenberg, F.; Tkatchenko, A.; Yu, V. W. -Z.; Frauenheim, T.
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Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-02-08
err7
errOAAI
errBissuel, D.; Albaret, T.; Niehaus, T. A.
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Molecular electronic refrigeration against parallel phonon heat leakage channels
errNANOSCALE
IF5.1
err2022-01-01
err2
errOAAI
errTabatabaei, Fatemeh; Merabia, Samy; Gotsmann, Bernd; Prunnila, Mika; Niehaus, Thomas A.
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P∧N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States
errMOLECULES
IF4.6
err2021-06-04
err15
errOAAI
errHofbeck, Thomas; Niehaus, Thomas A.; Fleck, Michel; Monkowius, Uwe; Yersin, Hartmut
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Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB plus : Implementation and Benchmark for Excited-State Geometries and Transition Energies
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-03-09
err14
PREAI
errSokolov, Monja; Bold, Beatrix M.; Kranz, Julian J.; Hofener, Sebastian; Niehaus, Thomas A.; Elstner, Marcus
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How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction's Architecture
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2021-03-03
err7
errOAAI
errVarella, Marcio T. do N.; Stojanovic, Ljiljana; Van Quan Vuong; Irle, Stephan; Niehaus, Thomas A.; Barbatti, Mario
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Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-01-28
err18
errOAAI
errValente, Daniel C. A.; do Casal, Mariana T.; Barbatti, Mario; Niehaus, Thomas A.; Aquino, Adelia J. A.; Lischka, Hans; Cardozo, Thiago M.
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Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence
errCHEMICAL SCIENCE
IF7.4
err2021-01-01
err100
errOAAI
errZhi, Bo; Yao, Xiaoxiao; Wu, Meng; Mensch, Arielle; Cui, Yi; Deng, Jiahua; Duchimaza-Heredia, Juan J.; Trerayapiwat, Kasidet Jing; Niehaus, Thomas; Nishimoto, Yoshio; Frank, Benjamin P.; Zhang, Yongqian; Lewis, Riley E.; Kappel, Elaine A.; Hamers, Robert J.; Fairbrother, Howard D.; Orr, Galya; Murphy, Catherine J.; Cui, Qiang; Haynes, Christy L.
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Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives (vol 12, pg 18908, 2020)
errNANOSCALE
IF5.1
err2021-01-01
err1
errOAAI
errDekkiche, Herve; Gemma, Andrea; Tabatabaei, Fatemeh; Batsanov, Andrei S.; Niehaus, Thomas; Gotsmann, Bernd; Bryce, Martin R.
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Research Directions

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Co-authors
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