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143 Publications


2021 | Journal Article | LibreCat-ID: 33681
da Silva, Marcos A. R., et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” Applied Catalysis B: Environmental, vol. 304, 120965, Elsevier BV, 2021, doi:10.1016/j.apcatb.2021.120965.
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2021 | Journal Article | LibreCat-ID: 33675
Mai, Lukas, et al. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions, vol. 51, no. 4, Royal Society of Chemistry (RSC), 2021, pp. 1384–94, doi:10.1039/d1dt03753f.
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2021 | Journal Article | LibreCat-ID: 45001
Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys., vol. 23, 2021, pp. 1242–53, doi:10.1039/D0CP04537C.
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2021 | Journal Article | LibreCat-ID: 45004
Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules, vol. 26 (7), 2021, p. 1875, doi:10.3390/molecules26071875.
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2021 | Journal Article | LibreCat-ID: 45005
Roy, S., et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.” J. Phys. Chem. B, vol. 125 (22), 2021, pp. 5971–82, doi:10.1021/acs.jpcb.1c03786.
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2021 | Journal Article | LibreCat-ID: 45006
Triolo, A., et al. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” J. Chem. Phys., vol. 154, 2021, p. 244501, doi:10.1063/5.0054048.
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2021 | Journal Article | LibreCat-ID: 45003
Codescu, M. A., et al. “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J. Phys. Chem. A, vol. 125 (9), 2021, pp. 1845–59, doi:10.1021/acs.jpca.0c10191.
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2021 | Journal Article | LibreCat-ID: 45000
Mukherjee, M., et al. “Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study.” J. Chem. Theory Comput., vol. 17 (1), 2021, pp. 105–16, doi:10.1021/acs.jctc.0c00655.
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2021 | Journal Article | LibreCat-ID: 45002
Triolo, A., et al. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq., vol. 331, 2021, p. 115750, doi:10.1016/j.molliq.2021.115750.
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2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, 2021, doi:10.1007/978-3-030-79025-7_21.
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2020 | Journal Article | LibreCat-ID: 19679
Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules, vol. 25, 3939, 2020, doi:10.3390/molecules25173939.
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2020 | Journal Article | LibreCat-ID: 19680
Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.
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2020 | Journal Article | LibreCat-ID: 19681
Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular Physics, 2020, pp. 1–6, doi:10.1080/00268976.2020.1797920.
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2020 | Journal Article | LibreCat-ID: 19823
Elizabeth, Amala, 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, doi:https://doi.org/10.1016/j.actamat.2020.09.028.
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2020 | Journal Article | LibreCat-ID: 21239
Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69, doi:10.1021/acsaem.0c01740.
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2020 | Journal Article | LibreCat-ID: 17375
Zhou, Jiaqi, et al. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater. Chem. C, vol. 8, The Royal Society of Chemistry, 2020, pp. 5211–21, doi:10.1039/C9TC06837F.
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2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.
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2020 | Journal Article | LibreCat-ID: 17381
Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances, vol. 6, no. 17, American Association for the Advancement of Science, 2020, doi:10.1126/sciadv.aay7074.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17386
Kühne, Thomas D., et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics, vol. 152, no. 19, AIP Publishing, 2020, p. 194103, doi:10.1063/5.0007045.
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2020 | Journal Article | LibreCat-ID: 19844
Elizabeth, Amala, et al. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 063401, doi:10.1103/PhysRevMaterials.4.063401.
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