Elizabeth A, Sahoo SK, Lockhorn D, et al.10.1103/PhysRevMaterials.4.063401__Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials. 2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401
LibreCat: /record/19844
DOI: 10.1103/PhysRevMaterials.4.063401

Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K
LibreCat: /record/21112
DOI: 10.1039/D0CP04712K

Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, et al. A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society. 2020;142(46):19570-19578. doi:10.1021/jacs.0c07992
LibreCat: /record/21240
DOI: 10.1021/jacs.0c07992

Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys. 2020;22:5604-5614. doi:10.1039/C9CP06568G
LibreCat: /record/17374
DOI: 10.1039/C9CP06568G

Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy. 2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622
LibreCat: /record/17376
DOI: https://doi.org/10.1016/j.nanoen.2020.104622

Majumdar I, Sahoo SK, Parvan V, et al. Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science. 2020;538. doi:10.1016/j.apsusc.2020.148085
LibreCat: /record/33646
DOI: 10.1016/j.apsusc.2020.148085

Kossmann J, Piankova D, Tarakina NV, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2020;172:497-505. doi:10.1016/j.carbon.2020.10.047
LibreCat: /record/33647
DOI: 10.1016/j.carbon.2020.10.047

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

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

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

Scarbath-Evers L, Hammer R, Golze D, Brehm M, Sebastiani D, Widdra W. From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale. 2020;12:3834-3845. doi:10.1039/C9NR06592J
LibreCat: /record/44993
DOI: 10.1039/C9NR06592J

Dreßler C, Kabbe G, Brehm M, Sebastiani D. Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J Chem Phys. 2020;152 (11):114114. doi:10.1063/1.5140635
LibreCat: /record/44994
DOI: 10.1063/1.5140635

Weiß M, Brehm M. Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. Molecules. 2020;25 (24):5861. doi:10.3390/molecules25245861
LibreCat: /record/44999
DOI: 10.3390/molecules25245861

Brehm M, Thomas M, Gehrke S, Kirchner B. TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. J Chem Phys. 2020;152 (16):164105. doi:10.1063/5.0005078
LibreCat: /record/44996
DOI: 10.1063/5.0005078

Kühne T, Iannuzzi M, Ben MD, et al. CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045
LibreCat: /record/16277
DOI: 10.1063/5.0007045
arXiv: 2003.03868

Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK. In: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084
LibreCat: /record/16898
DOI: 10.1109/SC41405.2020.00084
arXiv: 2004.10811

Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039
LibreCat: /record/12878
DOI: 10.3390/computation8020039
arXiv: 1907.08497

Ohto T, Dodia M, Xu J, et al. Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters. 2019;10:4914-4919. doi:10.1021/acs.jpclett.9b01983
LibreCat: /record/15738
DOI: 10.1021/acs.jpclett.9b01983

Azadi S, Kühne TD. Unconventional phase III of high-pressure solid hydrogen. Physical Review B. 2019;100:155103-155105. doi:10.1103/physrevb.100.155103
LibreCat: /record/15739
DOI: 10.1103/physrevb.100.155103

Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. 2019;124:1285-1291. doi:10.1021/acs.jpcc.9b08781
LibreCat: /record/15740
DOI: 10.1021/acs.jpcc.9b08781