Sfoglia per Autore
Mechanism of Benzene Hydroxylation on Tri-Iron Oxo-Centered Cluster-Based Metal-Organic Frameworks
2023-01-01 Vitillo, J. G.; Choudhary, M.; Simons, M. C.; Gagliardi, L.; Bhan, A.
Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation
2023-01-01 Vitillo, J. G.; Lu, C. C.; Bhan, A.; Gagliardi, L.
Synthesis, Characterization, Fluorescence Properties, and DFT Modeling of Difluoroboron Biindolediketonates
2023-01-01 Maspero, A.; Vavassori, F.; Nardo, L.; Vesco, G.; Vitillo, J. G.; Penoni, A.
X-ray and Synchrotron FTIR Studies of Partially Decomposed Magnesium Borohydride
2022-01-01 Dahal, R.; Vitillo, J. G.; Åsland, A. C.; Frommen, C.; Deledda, S.; Zavorotynska, O.
Multireference Methods are Realistic and Useful Tools for Modeling Catalysis
2022-01-01 Vitillo, Jenny G.; Cramer, Christopher J.; Gagliardi, Laura
The role of carbon capture, utilization, and storage for economic pathways that limit global warming to below 1.5°C
2022-01-01 Vitillo, J. G.; Eisaman, M. D.; Aradottir, E. S. P.; Passarini, F.; Wang, T.; Sheehan, S. W.
Water-driven structural transformation in cobalt trimesate metal-organic frameworks
2021-01-01 Ethiraj, J.; Surya, V.; Selvam, P.; Vitillo, J. G.
Influence of first and second coordination environment on structural Fe(II) sites in MIL-101 for C−H bond activation in methane
2021-01-01 Vitillo, J. G.; Lu, C. C.; Cramer, C. J.; Bhan, A.; Gagliardi, L.
Experimental and computational characterization of phase transitions in CsB3H8
2021-01-01 Zavorotynska, O.; Sorby, M. H.; Vitillo, J. G.; Deledda, S.; Frommen, C.; Hauback, B. C.
Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe3O-Based MIL-Type Metal-Organic Frameworks: A Density Functional Theory Study
2021-01-01 Vitillo, J. G.; Gagliardi, L.
Modeling metal influence on the gate opening in ZIF-8 materials
2021-01-01 Vitillo, J. G.; Gagliardi, L.
Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal-Organic Framework Nodes
2021-01-01 Simons, M. C.; Prinslow, S. D.; Babucci, M.; Hoffman, A. S.; Hong, J.; Vitillo, J. G.; Bare, S. R.; Gates, B. C.; Lu, C. C.; Gagliardi, L.; Bhan, A.
Visible-Light-Driven Photocatalytic Coupling of Benzylamine over Titanium-Based MIL-125-NH2Metal-Organic Framework: A Mechanistic Study
2020-01-01 Vitillo, J. G.; Presti, D.; Luz, I.; Llabres I Xamena, F. X.; Bordiga, S.
Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework
2020-01-01 Oktawiec, J.; Jiang, H. Z. H.; Vitillo, J. G.; Reed, D. A.; Darago, L. E.; Trump, B. A.; Bernales, V.; Li, H.; Colwell, K. A.; Furukawa, H.; Brown, C. M.; Gagliardi, L.; Long, J. R.
ZIF-8 as a Catalyst in Ethylene Oxide and Propylene Oxide Reaction with CO2 to Cyclic Organic Carbonates
2019-01-01 Vitillo, Jenny G.; Crocellà, Valentina; Bonino, Francesca
Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol
2019-01-01 Vitillo, Jenny G.; Bhan, Aditya; Cramer, Christopher J.; Lu, Connie C.; Gagliardi, Laura
Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework
2019-01-01 Simons, M. C.; Vitillo, J. G.; Babucci, M.; Hoffman, A. S.; Boubnov, A.; Beauvais, M. L.; Chen, Z.; Cramer, C. J.; Chapman, K. W.; Bare, S. R.; Gates, B. C.; Lu, C. C.; Gagliardi, L.; Bhan, A.
Characterization and Modeling of Reversible CO2 Capture from Wet Streams by a MgO/Zeolite Y Nanocomposite
2019-01-01 Signorile, M.; Vitillo, J. G.; D'Amore, M.; Crocella, V.; Ricchiardi, G.; Bordiga, S.
Design and Characterization of MOFs (Metal-Organic Frameworks) for Innovative Applications
2018-01-01 Vitillo, Jenny G.; Atzori, Cesare; Civalleri, Bartolomeo; Barbero, Nadia; Barolo, Claudia; Bonino, Francesca
On the structure of superbasic (MgO)n sites solvated in a faujasite zeolite
2018-01-01 Vitillo, Jenny G.; Fjermestad, Torstein; D'Amore, Maddalena; Milanesio, Marco; Palin, Luca; Ricchiardi, Gabriele; Bordiga, Silvia
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