A. Elizabeth et al., “Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,”10.1103/PhysRevMaterials.4.063401__Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi:10.1103/PhysRevMaterials.4.063401 .
LibreCat: /record/19844
DOI: 10.1103/PhysRevMaterials.4.063401

S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,”10.1039/D0CP04712K__Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi:10.1039/D0CP04712K .
LibreCat: /record/21112
DOI: 10.1039/D0CP04712K

M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,”10.1021/jacs.0c07992__Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020, doi:10.1021/jacs.0c07992 .
LibreCat: /record/21240
DOI: 10.1021/jacs.0c07992

J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,”10.1039/C9CP06568G__Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi:10.1039/C9CP06568G .
LibreCat: /record/17374
DOI: 10.1039/C9CP06568G

P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,”https://doi.org/10.1016/j.nanoen.2020.104622__Nano Energy, vol. 71, p. 104622, 2020, doi:https://doi.org/10.1016/j.nanoen.2020.104622 .
LibreCat: /record/17376
DOI: https://doi.org/10.1016/j.nanoen.2020.104622

I. Majumdar et al., “Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study,”10.1016/j.apsusc.2020.148085__Applied Surface Science, vol. 538, Art. no. 148085, 2020, doi:10.1016/j.apsusc.2020.148085 .
LibreCat: /record/33646
DOI: 10.1016/j.apsusc.2020.148085

J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,”10.1016/j.carbon.2020.10.047__Carbon, vol. 172, pp. 497–505, 2020, doi:10.1016/j.carbon.2020.10.047 .
LibreCat: /record/33647
DOI: 10.1016/j.carbon.2020.10.047

C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsPO4 on the Micrometer and Microsecond Scale,”10.1063/5.0002167__J. Chem. Phys., vol. 152 (16), p. 164110, 2020, doi:10.1063/5.0002167 .
LibreCat: /record/44995
DOI: 10.1063/5.0002167

M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, and J. Kressler, “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions,”10.3390/molecules25153539__Molecules, vol. 25 (15), p. 3539, 2020, doi:10.3390/molecules25153539 .
LibreCat: /record/44997
DOI: 10.3390/molecules25153539

J. Hunold, J. Eisermann, M. Brehm, and D. Hinderberger, “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water,”10.1021/acs.jpcb.0c04863__J. Phys. Chem. B, vol. 124 (39), pp. 8601–8609, 2020, doi:10.1021/acs.jpcb.0c04863 .
LibreCat: /record/44998
DOI: 10.1021/acs.jpcb.0c04863

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