A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts for water splitting by visible light,”10.1088/2515-7639/ac363d__Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi:10.1088/2515-7639/ac363d .

M. A. R. da Silva et al., “Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst,”10.1016/j.apcatb.2021.120965__Applied Catalysis B: Environmental, vol. 304, Art. no. 120965, 2021, doi:10.1016/j.apcatb.2021.120965 .

L. Mai et al., “Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum,”10.1039/d1dt03753f__Dalton Transactions, vol. 51, no. 4, pp. 1384–1394, 2021, doi:10.1039/d1dt03753f .

E. Roos and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures,”10.1039/D0CP04537C__Phys. Chem. Chem. Phys., vol. 23, pp. 1242–1253, 2021, doi:10.1039/D0CP04537C .

M. Brehm and M. Thomas, “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations,”10.3390/molecules26071875__Molecules, vol. 26 (7), p. 1875, 2021, doi:10.3390/molecules26071875 .

S. Roy et al., “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics,”10.1021/acs.jpcb.1c03786__J. Phys. Chem. B, vol. 125 (22), pp. 5971–5982, 2021, doi:10.1021/acs.jpcb.1c03786 .

A. Triolo et al., “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent,”10.1063/5.0054048__J. Chem. Phys., vol. 154, p. 244501, 2021, doi:10.1063/5.0054048 .

M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering, “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate,”10.1021/acs.jpca.0c10191__J. Phys. Chem. A, vol. 125 (9), pp. 1845–1859, 2021, doi:10.1021/acs.jpca.0c10191 .

M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, and A. K. Dutta, “Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study,”10.1021/acs.jctc.0c00655__J. Chem. Theory Comput., vol. 17 (1), pp. 105–116, 2021, doi:10.1021/acs.jctc.0c00655 .

A. Triolo, F. L. Celso, M. Brehm, V. D. Lisio, and O. Russina, “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization,”10.1016/j.molliq.2021.115750__J. Mol. Liq., vol. 331, p. 115750, 2021, doi:10.1016/j.molliq.2021.115750 .

A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,” in Applied Reconfigurable Computing. Architectures, Tools, and Applications, Cham: Springer International Publishing, 2021.

D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020.

T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.

M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics, pp. 1–6, 2020.

A. Elizabeth et al., “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” Acta Materialia, vol. 200, 2020.

S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no. 10, pp. 10061–10069, 2020.

J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221, 2020.

S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.

H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020.

T. D. Kühne et al., “CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, p. 194103, 2020.