Efficient "On-the-Fly" calculation of Raman Spectra from Ab-Initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water. - Pouya Partovi-Azar; Thomas D. Kühne (J. Comput. Chem., 2015)

Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application. - Thomas Kühne 003; Heiko Hamann; Svetlana Arifulina; Gregor Engels (EuroGP, 2016)

Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. - Andreas Köster; Thomas Spura; Gábor Rutkai; Jan Kessler; Hendrik Wiebeler; Jadran Vrabec; Thomas D. Kühne (J. Comput. Chem., 2016)

Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. - Michael Lass; Thomas D. Kühne; Christian Plessl (CoRR, 2017)

A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. - Michael Lass; Stephan Mohr; Thomas D. Kühne; Christian Plessl (CoRR, 2017)

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. - Andreas Lücke; Uwe Gerstmann; Thomas D. Kühne; Wolf Gero Schmidt (J. Comput. Chem., 2017)

A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. - Michael Lass; Stephan Mohr; Hendrik Wiebeler; Thomas D. Kühne; Christian Plessl (PASC, 2018)

Using Approximate Computing for the Calculation of Inverse Matrix pth Roots. - Michael Lass; Thomas D. Kühne; Christian Plessl (IEEE Embed. Syst. Lett., 2018)

Nuclear quantum effects induce metallization of dense solid molecular hydrogen. - Sam Azadi; Ranber Singh; Thomas D. Kühne (J. Comput. Chem., 2018)

Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. - Patrick Müller; Kristof Karhan; Matthias Krack; Uwe Gerstmann; Wolf Gero Schmidt; Matthias Bauer; Thomas D. Kühne (J. Comput. Chem., 2019)

Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs. - Arjun Ramaswami; Tobias Kenter; Thomas D. Kühne; Christian Plessl (FPL, 2020)

A submatrix-based method for approximate matrix function evaluation in the quantum chemistry code CP2K. - Michael Lass; Robert Schade; Thomas D. Kühne; Christian Plessl (SC, 2020)

Accurate Sampling with Noisy Forces from Approximate Computing. - Varadarajan Rengaraj; Michael Lass; Christian Plessl; Thomas D. Kühne (Comput., 2020)

Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. - Arjun Ramaswami; Tobias Kenter; Thomas D. Kühne; Christian Plessl (ARC, 2021)

Enabling Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms. - Robert Schade; Tobias Kenter; Hossam Elgabarty; Michael Lass; Ole Schütt; Alfio Lazzaro; Hans Pabst; Stephan Mohr; Jürg Hutter; Thomas D. Kühne; Christian Plessl (CoRR, 2021)

CP2K on the road to exascale. - Thomas D. Kühne; Christian Plessl; Robert Schade; Ole Schütt (CoRR, 2022)

Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. - Robert Schade; Tobias Kenter; Hossam Elgabarty; Michael Lass; Ole Schütt; Alfio Lazzaro; Hans Pabst; Stephan Mohr; Jürg Hutter; Thomas D. Kühne; Christian Plessl (Parallel Comput., 2022)

Computing and Compressing Electron Repulsion Integrals on FPGAs. - Xin Wu; Tobias Kenter; Robert Schade; Thomas D. Kühne; Christian Plessl (FCCM, 2023)

A Two-Step Machine Learning Method for Predicting the Formation Energy of Ternary Compounds. - Varadarajan Rengaraj; Sebastian Jost; Franz Bethke; Christian Plessl; Hossein Mirhosseini; Andrea Walther; Thomas D. Kühne (Comput., 2023)

Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. - Robert Schade; Tobias Kenter; Hossam Elgabarty; Michael Lass; Thomas D. Kühne; Christian Plessl (Int. J. High Perform. Comput. Appl., 2023)

Autotarget*: A Distributed Robot Operating System Framework for Autonomous Aerial Swarms. - Wilfried Yves Hamilton Adoni; Junaidh Shaik Fareedh; Sandra Lorenz; Richard Gloaguen; Thomas D. Kühne (UR, 2024)