Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials. 2021;5(1). doi:10.1088/2515-7639/ac363d
LibreCat: /record/33659
DOI: 10.1088/2515-7639/ac363d

da Silva MAR, Silva IF, Xue Q, et al. Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. Applied Catalysis B: Environmental. 2021;304. doi:10.1016/j.apcatb.2021.120965
LibreCat: /record/33681
DOI: 10.1016/j.apcatb.2021.120965

Mai L, Maniar D, Zysk F, et al. Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions. 2021;51(4):1384-1394. doi:10.1039/d1dt03753f
LibreCat: /record/33675
DOI: 10.1039/d1dt03753f

Roos E, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. Phys Chem Chem Phys. 2021;23:1242-1253. doi:10.1039/D0CP04537C
LibreCat: /record/45001
DOI: 10.1039/D0CP04537C

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

Roy S, Brehm M, Sharma S, et al. Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J Phys Chem B. 2021;125 (22):5971-5982. doi:10.1021/acs.jpcb.1c03786
LibreCat: /record/45005
DOI: 10.1021/acs.jpcb.1c03786

Triolo A, Pietro MED, Mele A, et al. Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J Chem Phys. 2021;154:244501. doi:10.1063/5.0054048
LibreCat: /record/45006
DOI: 10.1063/5.0054048

Codescu M-A, Weiß M, Brehm M, Kornilov O, Sebastiani D, Nibbering ETJ. Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate. J Phys Chem A. 2021;125 (9):1845-1859. doi:10.1021/acs.jpca.0c10191
LibreCat: /record/45003
DOI: 10.1021/acs.jpca.0c10191

Mukherjee M, Tripathi D, Brehm M, Riplinger C, Dutta AK. Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. J Chem Theory Comput. 2021;17 (1):105-116. doi:10.1021/acs.jctc.0c00655
LibreCat: /record/45000
DOI: 10.1021/acs.jctc.0c00655

Triolo A, Celso FL, Brehm M, Lisio VD, Russina O. Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J Mol Liq. 2021;331:115750. doi:10.1016/j.molliq.2021.115750
LibreCat: /record/45002
DOI: 10.1016/j.molliq.2021.115750