Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.”https://doi.org/10.1088/2515-7639/ac363d__Journal of Physics: Materials 5, no. 1 (2021).https://doi.org/10.1088/2515-7639/ac363d .
LibreCat: /record/33659
DOI: 10.1088/2515-7639/ac363d

Silva, Marcos A.R. da, Ingrid F. Silva, Qi Xue, Benedict T.W. Lo, Nadezda V. Tarakina, Barbara N. Nunes, Peter Adler, et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.”https://doi.org/10.1016/j.apcatb.2021.120965__Applied Catalysis B: Environmental 304 (2021).https://doi.org/10.1016/j.apcatb.2021.120965 .
LibreCat: /record/33681
DOI: 10.1016/j.apcatb.2021.120965

Mai, Lukas, Dina Maniar, Frederik Zysk, Judith Schöbel, Thomas Kühne, Katja Loos, and Anjana Devi. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.”https://doi.org/10.1039/d1dt03753f__Dalton Transactions 51, no. 4 (2021): 1384–94.https://doi.org/10.1039/d1dt03753f .
LibreCat: /record/33675
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.”https://doi.org/10.1039/D0CP04537C__Phys. Chem. Chem. Phys. 23 (2021): 1242–53.https://doi.org/10.1039/D0CP04537C .
LibreCat: /record/45001
DOI: 10.1039/D0CP04537C

Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.”https://doi.org/10.3390/molecules26071875__Molecules 26 (7) (2021): 1875.https://doi.org/10.3390/molecules26071875 .
LibreCat: /record/45004
DOI: 10.3390/molecules26071875

Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.”https://doi.org/10.1021/acs.jpcb.1c03786__J. Phys. Chem. B 125 (22) (2021): 5971–82.https://doi.org/10.1021/acs.jpcb.1c03786 .
LibreCat: /record/45005
DOI: 10.1021/acs.jpcb.1c03786

Triolo, A., M. E. Di Pietro, A. Mele, F. Lo Celso, Martin Brehm, V. Di Lisio, A. Martinelli, P. Chater, and O. Russina. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.”https://doi.org/10.1063/5.0054048__J. Chem. Phys. 154 (2021): 244501.https://doi.org/10.1063/5.0054048 .
LibreCat: /record/45006
DOI: 10.1063/5.0054048

Codescu, M.-A., M. Weiß, Martin 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.”https://doi.org/10.1021/acs.jpca.0c10191__J. Phys. Chem. A 125 (9) (2021): 1845–59.https://doi.org/10.1021/acs.jpca.0c10191 .
LibreCat: /record/45003
DOI: 10.1021/acs.jpca.0c10191

Mukherjee, M., D. Tripathi, Martin 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.”https://doi.org/10.1021/acs.jctc.0c00655__J. Chem. Theory Comput. 17 (1) (2021): 105–16.https://doi.org/10.1021/acs.jctc.0c00655 .
LibreCat: /record/45000
DOI: 10.1021/acs.jctc.0c00655

Triolo, A., F. Lo Celso, Martin Brehm, V. Di Lisio, and O. Russina. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.”https://doi.org/10.1016/j.molliq.2021.115750__J. Mol. Liq. 331 (2021): 115750.https://doi.org/10.1016/j.molliq.2021.115750 .
LibreCat: /record/45002
DOI: 10.1016/j.molliq.2021.115750