L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, and W. Widdra, “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth,”10.1039/C9NR06592J__Nanoscale, vol. 12, pp. 3834–3845, 2020, doi:10.1039/C9NR06592J .

C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations,”10.1063/1.5140635__J. Chem. Phys., vol. 152 (11), p. 114114, 2020, doi:10.1063/1.5140635 .

M. Weiß and M. Brehm, “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence,”10.3390/molecules25245861__Molecules, vol. 25 (24), p. 5861, 2020, doi:10.3390/molecules25245861 .

M. Brehm, M. Thomas, S. Gehrke, and B. Kirchner, “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation,”10.1063/5.0005078__J. Chem. Phys., vol. 152 (16), p. 164105, 2020, doi:10.1063/5.0005078 .

T. Kühne et al., “CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,”10.1063/5.0007045__The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020, doi:10.1063/5.0007045 .

M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK,”10.1109/SC41405.2020.00084__in Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140, doi:10.1109/SC41405.2020.00084 .

V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,”10.3390/computation8020039__Computation, vol. 8, no. 2, Art. no. 39, 2020, doi:10.3390/computation8020039 .

T. Ohto et al., “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface,” The Journal of Physical Chemistry Letters, vol. 10, pp. 4914–4919, 2019.

S. Azadi and T. D. Kühne, “Unconventional phase III of high-pressure solid hydrogen,” Physical Review B, vol. 100, pp. 155103–5, 2019.

M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, vol. 124, pp. 1285–1291, 2019.

P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes,” The Journal of Physical Chemistry A, pp. 3575–3581, 2019.

P. Müller,   Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müllerf; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn, 2019.

T. Kodalle et al., “Properties of Co-Evaporated RbInSe2 Thin Films,” physica status solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, p. 1800564, 2019.

T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in O and O,” ChemPhysChem, vol. 20, no. 0, pp. 1–6, 2019.

N. K. Kaliannan et al., “Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface,” Molecular Physics, vol. 0, no. 0, pp. 1–10, 2019.

P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes,” The Journal of Physical Chemistry A, vol. 123, no. 16, pp. 3575–3581, 2019.

R. Walczak et al., “Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design,” Sustainable Energy Fuels, 2019.

H. Elgabarty, N. K. Kaliannan, and T. D. Kühne, “Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, p. 10002, 2019.

M.10.1021/acsami.9b02158__Chugh,10.1021/acsami.9b02158__Thomas D. Kühne, and H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,”10.1021/acsami.9b02158__ACS Applied Materials &; Interfaces, vol. 11, no. 16, p. 1482114829, 2019, doi:10.1021/acsami.9b02158 .

M. Brehm and M. Thomas, “Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT,”10.1021/acs.jctc.9b00512__J. Chem. Theory Comput., vol. 15 (7), pp. 3901–3905, 2019, doi:10.1021/acs.jctc.9b00512 .