Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.”10.1088/2515-7639/ac363d__Journal of Physics: Materials, vol. 5, no. 1, 015001, IOP Publishing, 2021, doi:10.1088/2515-7639/ac363d.

da Silva, Marcos A. R., 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, 120965, Elsevier BV, 2021, doi:10.1016/j.apcatb.2021.120965.

Mai, Lukas, 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, Royal Society of Chemistry (RSC), 2021, pp. 1384–94, doi:10.1039/d1dt03753f.

Roos, E., and Martin 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, 2021, pp. 1242–53, doi:10.1039/D0CP04537C.

Brehm, Martin, 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), 2021, p. 1875, doi:10.3390/molecules26071875.

Roy, S., 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), 2021, pp. 5971–82, doi:10.1021/acs.jpcb.1c03786.

Triolo, A., 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, 2021, p. 244501, doi:10.1063/5.0054048.

Codescu, M. A., et al. “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), 2021, pp. 1845–59, doi:10.1021/acs.jpca.0c10191.

Mukherjee, M., et al. “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), 2021, pp. 105–16, doi:10.1021/acs.jctc.0c00655.

Triolo, A., et al. “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, 2021, p. 115750, doi:10.1016/j.molliq.2021.115750.

Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.”10.1007/978-3-030-79025-7_21__Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, 2021, doi:10.1007/978-3-030-79025-7_21.

Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.”10.3390/molecules25173939__Molecules, vol. 25, 3939, 2020, doi:10.3390/molecules25173939.

Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.”https://doi.org/10.1016/j.aop.2020.168290__Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.

Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.”10.1080/00268976.2020.1797920__Molecular Physics, 2020, pp. 1–6, doi:10.1080/00268976.2020.1797920.

Elizabeth, Amala, et al. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.”https://doi.org/10.1016/j.actamat.2020.09.028__Acta Materialia, vol. 200, 2020, doi:https://doi.org/10.1016/j.actamat.2020.09.028.

Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.”10.1021/acsaem.0c01740__ACS Applied Energy Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69, doi:10.1021/acsaem.0c01740.

Zhou, Jiaqi, et al. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.”10.1039/C9TC06837F__J. Mater. Chem. C, vol. 8, The Royal Society of Chemistry, 2020, pp. 5211–21, doi:10.1039/C9TC06837F.

Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.”10.1038/s41598-020-62638-z__Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.

Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.”10.1126/sciadv.aay7074__Science Advances, vol. 6, no. 17, American Association for the Advancement of Science, 2020, doi:10.1126/sciadv.aay7074.

Kühne, Thomas D., 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, AIP Publishing, 2020, p. 194103, doi:10.1063/5.0007045.