Thomas A Niehaus (Thomas Niehaus)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 15

Top Venues

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

The Journal of chemical physics

The journal of physical chemistry letters

Université Lyon 1

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Université Lyon 1 Dec 01 2015

France

Professor :: Institut Lumière Matière

Universität Bremen Apr 01 2006 - Mar 31 2010

Germany

Group leader :: Bremen Center for Computational Materials Science

Universität Paderborn Nov 01 2000 - Mar 31 2006

Germany

PostDoc :: Physics

Publications

Thomas A Niehaus, Emilien Prost, Vincent Loriot, Franck Lépine, Luc Bergé, Stefan Skupin
THz to far-infrared spectra of the known crystal polymorphs of phenylalanine. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Thomas A Niehaus, Emilien Prost, Vincent Loriot, Franck Lépine, Luc Bergé, Stefan Skupin
THz to far-infrared spectra of the known crystal polymorphs of phenylalanine. Physical chemistry chemical physics : PCCP (2024)
Thomas A Niehaus
Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method. The Journal of chemical physics 158 (5) (2023)
Fatemeh Tabatabaei, Samy Merabia, Bernd Gotsmann, Mika Prunnila, Thomas A Niehaus
Molecular electronic refrigeration against parallel phonon heat leakage channels. Nanoscale 14 (30) (2022)
Thomas Hofbeck, Thomas A Niehaus, Michel Fleck, Uwe Monkowius, Hartmut Yersin
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 (Basel, Switzerland) 26 (11) (2021)
Monja Sokolov, Beatrix M Bold, Julian J Kranz, Sebastian Höfener, Thomas A Niehaus, Marcus Elstner
Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies. Journal of chemical theory and computation 17 (4) (2021)
Kota Hanasaki, Manabu Kanno, Thomas A Niehaus, Hirohiko Kono
An efficient approximate algorithm for nonadiabatic molecular dynamics. The Journal of chemical physics 149 (24) (2019)
Van Quan Vuong, Yoshio Nishimoto, Dmitri G Fedorov, Bobby G Sumpter, Thomas A Niehaus, Stephan Irle
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding. Journal of chemical theory and computation 15 (5) (2019)
Rui-Xue Chen, Adélia J A Aquino, Andrew C-H Sue, Thomas A Niehaus, Hans Lischka
Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering. The journal of physical chemistry. A 123 (21) (2019)
Per-Arno Plötz, Jörg Megow, Thomas A Niehaus, Oliver Kühn
All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies. Journal of chemical theory and computation 14 (10) (2018)
Alexandre Marciniak, Kaoru Yamazaki, Satoshi Maeda, Maurizio Reduzzi, Victor Despré, Marius Hervé, Mehdi Meziane, Thomas A Niehaus, Vincent Loriot, Alexander I Kuleff, Baptiste Schindler, Isabelle Compagnon, Guiseppe Sansone, Franck Lépine
Ultrafast Nonadiabatic Cascade and Subsequent Photofragmentation of Extreme Ultraviolet Excited Caffeine Molecule. The journal of physical chemistry letters 9 (24) (2018)
Ljiljana Stojanović, Saadullah G Aziz, Rifaat H Hilal, Felix Plasser, Thomas A Niehaus, Mario Barbatti
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping. Journal of chemical theory and computation 13 (12) (2017)
Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J Kranz, Thilo Mast, Thomas A Niehaus, Stephan Irle, Marcus Elstner
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules. Journal of chemical theory and computation 14 (1) (2017)
Julian J Kranz, Marcus Elstner, Bálint Aradi, Thomas Frauenheim, Vitalij Lutsker, Adriel Dominguez Garcia, Thomas A Niehaus
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method. Journal of chemical theory and computation 13 (4) (2017)
Xing Gao, Shuming Bai, Daniele Fazzi, Thomas A Niehaus, Mario Barbatti, Walter Thiel
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. Journal of chemical theory and computation 13 (2) (2017)

Thomas A Niehaus.css-eqlu8i{font-size:small;padding-left:4px;} (Thomas Niehaus)

Publication Activity (10 Years)

Top Topics

Top Venues

Thomas A Niehaus (Thomas Niehaus)