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144 Publications
2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers, L., et al. “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth.” Nanoscale, vol. 12, 2020, pp. 3834–45, doi:10.1039/C9NR06592J.
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| DOI
2020 | Journal Article | LibreCat-ID: 44994
Dreßler, C., et al. “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations.” J. Chem. Phys., vol. 152 (11), 2020, p. 114114, doi:10.1063/1.5140635.
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| DOI
2020 | Journal Article | LibreCat-ID: 44999
Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.” Molecules, vol. 25 (24), 2020, p. 5861, doi:10.3390/molecules25245861.
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| DOI
2020 | Journal Article | LibreCat-ID: 44996
Brehm, Martin, et al. “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation.” J. Chem. Phys., vol. 152 (16), 2020, p. 164105, doi:10.1063/5.0005078.
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| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics, vol. 152, no. 19, 194103, 2020, doi:10.1063/5.0007045.
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084.
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| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation, vol. 8, no. 2, 39, MDPI, 2020, doi:10.3390/computation8020039.
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| arXiv
2019 | Journal Article | LibreCat-ID: 15738
Ohto, Tatsuhiko, 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, 2019, pp. 4914–19, doi:10.1021/acs.jpclett.9b01983.
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| DOI
2019 | Journal Article | LibreCat-ID: 15739
Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.” Physical Review B, vol. 100, 2019, pp. 155103–05, doi:10.1103/physrevb.100.155103.
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| DOI
2019 | Journal Article | LibreCat-ID: 15740
Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, vol. 124, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.
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