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Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons
Publié le 08/11/2023
... Rapacioli, M., Buey, M.Y., Spiegelman, F. "Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons" PCCP - Physical Chemistry Chemical Physics., 26(3): ...
Effect of Protonation on the Molecular Structure of Adenosine 5′-Triphosphate: A Combined Theoretical and Near Edge X-ray Absorption Fine Structure Study
Publié le 07/11/2023
... Mattioli, G., Schürmann, R., Nicolafrancesco, C., Giuliani, A., Milosavljević, A.R. "Effect of Protonation on the Molecular Structure of Adenosine 5′-Triphosphate: A Combined Theoretical and Near Edge X-ray Absorption Fine Structure Study" Journal of ...
Unravelling the Chemical and Structural Evolution of Mn and Ti in Disordered Rocksalt Oxyfluoride Cathode Materials Using Operando X‑ray Absorption Spectroscopy
Publié le 25/10/2023
... Moghadam, Y.S., Hu, Y., El Kharbachi, A., Belin, S., Diemant, T., Chen, J., House, R.A., Bruce, P.G., Fichtner, M. "Unravelling the Chemical and Structural Evolution of Mn and Ti in Disordered Rocksalt Oxyfluoride Cathode Materials Using Operando X‑ray ...
Role of Iron and Cobalt in 4‑Component Bi−Mo−Co−Fe−O Catalysts for Selective Isobutene Oxidation Using Complementary Operando Techniques
Publié le 25/10/2023
... Klag, L., Gaur, A., Stehle, M., Weber, S., Sheppard, T.L., Grunwaldt, J.D. "Role of Iron and Cobalt in 4‑Component Bi−Mo−Co−Fe−O Catalysts for Selective Isobutene Oxidation Using Complementary Operando Techniques" ACS Catalysis., 13(21): 14241-14256. ...
Hydrodeoxygenation of Furfural over Unsupported, SiO2-supported or Metal-promoted Mo Carbides: Tuning the Selectivity between 2-Methylfuran and C10 Furoins Diesel Precursors
Publié le 24/10/2023
... Sosa, L.F., de Souza, P.M., Rafael, R.A., Wojcieszak, R., Marceau, E., Paul, S., Briois, V., Noronha, F.B., Toniolo, F.S. "Hydrodeoxygenation of Furfural over Unsupported, SiO2-supported or Metal-promoted Mo Carbides: Tuning the Selectivity between 2 ...
Refining thermochemical properties of CF, SiF, and their cations by combining photoelectron spectroscopy, quantum chemical calculations, and the Active Thermochemical Tables approach
Publié le 18/10/2023
... Jacovella, U., Ruscic, B., Chen, N., Le, H.L., Boyé-Péronne, S., Hartweg, S., Chowdhury, M.R., Garcia, G.A., Loison, J.C., Gans, B. "Refining thermochemical properties of CF, SiF, and their cations by combining photoelectron spectroscopy, quantum chemical ...
Operando X-ray Absorption Spectroscopic Study of Ultradispersed Mo/TiO2 CO2-Hydrogenation Catalysts: Why Does Rutile Promote Methanol Synthesis?
Publié le 17/10/2023
... Len, T., Afanasiev, P., Yan, Y., Aouine, M., Morfin, F., Piccolo, L. "Operando X-ray Absorption Spectroscopic Study of Ultradispersed Mo/TiO2 CO2-Hydrogenation Catalysts: Why Does Rutile Promote Methanol Synthesis?" ACS Catalysis., 13(21): 13982-13993. ...
Clustering Six Electrons within “Dawson-Like” Polyoxometalate: An Open Route toward Its Post-functionalization
Publié le 17/10/2023
... Mpacko Priso, G., Haouas, M., Leclerc, N., Falaise, C., Cadot, E. "Clustering Six Electrons within “Dawson-Like” Polyoxometalate: An Open Route toward Its Post-functionalization" Angewandte Chemie International Edition., 62(49): art.n° e202312457. (2023) ...
Induced photoelectron circular dichroism onto an achiral chromophore
Publié le 11/10/2023
... Rouquet, E., Chowdhury, M.R., Garcia, G.A., Nahon, L., Dupont, J., Lepère, V., Le Barbu-Debus, K., Zehnacker, A. "Induced photoelectron circular dichroism onto an achiral chromophore" Nature Communications., 14: art.n° 6290. (2023). ...
Boosting the Reversibility and Kinetics of Anionic Redox Chemistry in Sodium-Ion Oxide Cathodes via Reductive Coupling Mechanism
Publié le 10/10/2023
... Wang, Y., Zhao, X., Jin, J., Shen, Q., Hu, Y., Song, X., Li, H., Qu, X., Jiao, L., Liu, Y. "Boosting the Reversibility and Kinetics of Anionic Redox Chemistry in Sodium-Ion Oxide Cathodes via Reductive Coupling Mechanism" Journal of the American Chemical ...