Thomas Niehaus

20PUBLICATIONS
73CO-AUTHORS
Chemical and thermal processes in energy and combustionTheoretical quantum chemistryComputational chemistryNonlinear optics and spectroscopyElectrical energy generation (incl. renewables, excl. photovoltaics)
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Publications (20)

|Jun 15, 2026
Graphenylene Nanoflakes: A Promising Platform for Toxic Gas Detection.

|Apr 06, 2026
Rigorous Excited-State Entropy in Finite-Temperature Time-Dependent Density Functional Theory.

T A Niehaus

|Jun 06, 2025
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations.

B Hourahine, M Berdakin, J A Bich

|May 09, 2025
Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface.

Qing Wang, Mingjun Gu, Carine Michel

|May 01, 2025
An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics.

Gautam D Stroscio, Cong Huy Pham, Thomas A Niehaus

|Nov 20, 2024
Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors.

Gonzalo Díaz Mirón, Carlos R Lien-Medrano, Debarshi Banerjee

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Frequent Collaborators

4 joint publications

Stephan Irle

3 joint publications

Bálint Aradi

2 joint publications

B Hourahine

2 joint publications

A M N Niklasson