Thomas A. Niehaus - Publications, H-index & Citations

Thomas A. Niehaus

université claude bernard lyon 1 and cnrs

37H指数

172论文数

6.2K被引数

收录论文 74

发表时间

High resistivity measurements in [Cu( -SPhCO₂H)] : Influence of the carboxylic group position ( , , ) on the electronic pathway 在高电阻率测量中，[Cu(-SPhCO₂H)]：羧基位置（，，）对电子通路的影响

Materials Chemistry and Physics

IF4.7

2026-09-07

PREAI

Buqin Xu; Régis Debord; Chloé Andrade; Alexis Giraudon; Nathalie Guillou; Anne Bonhommé; Thomas Niehaus; Florent Perret; Aude Demessence; Stéphane Pailhès

Graphenylene Nanoflakes: A Promising Platform for Toxic Gas Detection 石墨烯烯纳米片：一种有前景的有毒气体检测平台

ACS Omega

IF4.3

2026-05-23

OAAI

Gabriel H. Batista; Ricardo Paupitz; Thomas Niehaus

Rigorous Excited-State Entropy in Finite-Temperature Time-Dependent Density Functional Theory 有限温度含时密度泛函理论中的严格激发态熵

The Journal of Physical Chemistry Letters

IF0

2026-04-06

PREAI

T. A. Niehaus

Semiconducting-to-metallic transition leading to large n-type Seebeck coefficient in a copper thiolate-based coordination polymer 铜硫醇盐基配位聚合物的半导体-金属转变导致大n型塞贝克系数

Synthetic Metals

IF4.6

2025-07-30

PREAI

Chloé Andrade; Alexis Giraudon; Régis Debord; Nathalie Guillou; Erik Elkaim; Florent Perret; Thomas Niehaus; Aude Demessence; Stéphane Pailhès

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface 开发一种适用于有机分子在水和铂界面处的可传递密度泛函紧束缚模型

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-05-09

PREAI

Wang, Qing; Gu, Mingjun; Michel, Carine; Goldman, Nir; Niehaus, Thomas

An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics 一种准确且经济的密度泛函紧束缚模型，用于激发态烃聚合物分子动力学

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-05-01

PREAI

Stroscio, Gautam D.; Pham, Cong Huy; Niehaus, Thomas A.; Goldman, Nir

Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-11-20

PREAI

Miron, Gonzalo Diaz; Lien-Medrano, Carlos R.; Banerjee, Debarshi; Monti, Marta; Aradi, Balint; Sentef, Michael A.; Niehaus, Thomas A.; Hassanali, Ali

Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding

PHYSICAL REVIEW B

IF3.7

2024-06-03

OAAI

van der Heide, Tammo; Hourahine, Ben; Aradi, Balint; Frauenheim, Thomas; Niehaus, Thomas A.

Full thermoelectric characterization of a single molecule

NATURE COMMUNICATIONS

IF15.7

2023-06-30

OAAI

Gemma, Andrea; Tabatabaei, Fatemeh; Drechsler, Ute; Zulji, Anel; Dekkiche, Herve; Mosso, Nico; Niehaus, Thomas; Bryce, Martin R.; Merabia, Samy; Gotsmann, Bernd

Hybrid functionals for periodic systems in the density functional tight-binding method

PHYSICAL REVIEW MATERIALS

IF3.4

2023-06-06

OAAI

van der Heide, Tammo; Aradi, Balint; Hourahine, Ben; Frauenheim, Thomas; Niehaus, Thomas A.

Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-02-02

PREAI

Niehaus, Thomas A. A.

A p-type semi-conducting copper(I)-1,3-benzenedithiolate 2D coordination polymer with high Seebeck coefficient

JOURNAL OF MATERIALS CHEMISTRY C

IF5.1

2023-01-01

OAAI

Andrade, 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

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (vol 152, 124101, 2020)

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2022-07-18

OAAI

Hourahine, 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.

Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2022-02-08

OAAI

Bissuel, D.; Albaret, T.; Niehaus, T. A.

Molecular electronic refrigeration against parallel phonon heat leakage channels

NANOSCALE

IF5.1

2022-01-01

OAAI

Tabatabaei, Fatemeh; Merabia, Samy; Gotsmann, Bernd; Prunnila, Mika; Niehaus, Thomas A.

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

IF4.6

2021-06-04

OAAI

Hofbeck, Thomas; Niehaus, Thomas A.; Fleck, Michel; Monkowius, Uwe; Yersin, Hartmut

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-03-09

PREAI

Sokolov, Monja; Bold, Beatrix M.; Kranz, Julian J.; Hofener, Sebastian; Niehaus, Thomas A.; Elstner, Marcus

How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction's Architecture

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2021-03-03

OAAI

Varella, Marcio T. do N.; Stojanovic, Ljiljana; Van Quan Vuong; Irle, Stephan; Niehaus, Thomas A.; Barbatti, Mario

Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-01-28

OAAI

Valente, Daniel C. A.; do Casal, Mariana T.; Barbatti, Mario; Niehaus, Thomas A.; Aquino, Adelia J. A.; Lischka, Hans; Cardozo, Thiago M.

Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence

CHEMICAL SCIENCE

IF7.4

2021-01-01

100

OAAI

Zhi, 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.

研究方向