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 .
LibreCat: /record/44993
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 .
LibreCat: /record/44994
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 .
LibreCat: /record/44999
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 .
LibreCat: /record/44996
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 .
LibreCat: /record/16277
DOI: 10.1063/5.0007045
arXiv: 2003.03868

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 .
LibreCat: /record/16898
DOI: 10.1109/SC41405.2020.00084
arXiv: 2004.10811

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 .
LibreCat: /record/12878
DOI: 10.3390/computation8020039
arXiv: 1907.08497

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.
LibreCat: /record/15738
DOI: 10.1021/acs.jpclett.9b01983

S. Azadi and T. D. Kühne, “Unconventional phase III of high-pressure solid hydrogen,” Physical Review B, vol. 100, pp. 155103–5, 2019.
LibreCat: /record/15739
DOI: 10.1103/physrevb.100.155103

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.
LibreCat: /record/15740
DOI: 10.1021/acs.jpcc.9b08781

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.
LibreCat: /record/16320
DOI: 10.1021/acs.jpca.9b00463

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.
LibreCat: /record/16327
DOI: 10.17619/UNIPB/1-705

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.
LibreCat: /record/13211
DOI: 10.1002/pssr.201800564

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.
LibreCat: /record/13225
DOI: 10.1002/cphc.201900839

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.
LibreCat: /record/13232
DOI: 10.1080/00268976.2019.1620358

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.
LibreCat: /record/13233
DOI: 10.1021/acs.jpca.9b00463

R. Walczak et al., “Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design,” Sustainable Energy Fuels, 2019.
LibreCat: /record/13236
DOI: 10.1039/C9SE00486F

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.
LibreCat: /record/13237
DOI: 10.1038/s41598-019-46449-5

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 .
LibreCat: /record/13230
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 .
LibreCat: /record/44992
DOI: 10.1021/acs.jctc.9b00512