| Tuning the Properties of Zr6O8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers R Wei, CA Gaggioli, G Li, T Islamoglu, Z Zhang, P Yu, OK Farha, ... Chemistry of Materials 31 (5), 1655-1663, 2019 | 138 | 2019 |
| Beyond density functional theory: the multiconfigurational approach to model heterogeneous catalysis CA Gaggioli, SJ Stoneburner, CJ Cramer, L Gagliardi ACS catalysis 9 (9), 8481-8502, 2019 | 110 | 2019 |
| Globularity‐selected large molecules for a new generation of multication perovskites S Gholipour, AM Ali, JP Correa‐Baena, SH Turren‐Cruz, F Tajabadi, ... Advanced materials 29 (38), 1702005, 2017 | 105 | 2017 |
| Tuning Catalytic Sites on Zr6O8 Metal–Organic Framework Nodes via Ligand and Defect Chemistry Probed with tert-Butyl Alcohol Dehydration to Isobutylene D Yang, CA Gaggioli, D Ray, M Babucci, L Gagliardi, BC Gates Journal of the American Chemical Society 142 (17), 8044-8056, 2020 | 104 | 2020 |
| Effects of covalency on anionic redox chemistry in semiquinoid-based metal–organic frameworks ME Ziebel, CA Gaggioli, AB Turkiewicz, W Ryu, L Gagliardi, JR Long Journal of the American Chemical Society 142 (5), 2653-2664, 2020 | 97 | 2020 |
| A Tunable Multivariate Metal–Organic Framework as a Platform for Designing Photocatalysts ZH Yang Wang, Hao Lv, Erik Svensson Grape, Carlo Alberto Gaggioli, Akhil ... Journal of American Chemical Society, 2021 | 89 | 2021 |
| Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides SS Galley, SA Pattenaude, CA Gaggioli, Y Qiao, JM Sperling, M Zeller, ... Journal of the American Chemical Society 141 (6), 2356-2366, 2019 | 60 | 2019 |
| Modulating the Bonding Properties of N‐Heterocyclic Carbenes (NHCs): A Systematic Charge‐Displacement Analysis CA Gaggioli, G Bistoni, G Ciancaleoni, F Tarantelli, L Belpassi, ... Chemistry–A European Journal 23 (31), 7558-7569, 2017 | 55 | 2017 |
| Strong Electron-Donating Ligands Accelerate the Protodeauration Step in Gold(I)-Catalyzed Reactions: A Quantitative Understanding of the Ligand Effect CA Gaggioli, G Ciancaleoni, D Zuccaccia, G Bistoni, L Belpassi, ... Organometallics 35 (13), 2275-2285, 2016 | 52 | 2016 |
| C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level MC Simons, MA Ortuño, V Bernales, CA Gaggioli, CJ Cramer, A Bhan, ... Acs Catalysis 8 (4), 2864-2869, 2018 | 51 | 2018 |
| Theoretical investigation of plutonium-based single-molecule magnets CA Gaggioli, L Gagliardi Inorganic chemistry 57 (14), 8098-8105, 2018 | 40 | 2018 |
| Dioxygen insertion into the gold (I)–hydride bond: spin orbit coupling effects in the spotlight for oxidative addition CA Gaggioli, L Belpassi, F Tarantelli, D Zuccaccia, JN Harvey, ... Chemical Science 7 (12), 7034-7039, 2016 | 37 | 2016 |
| Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation D Yang, CA Gaggioli, E Conley, M Babucci, L Gagliardi, BC Gates Journal of Catalysis 382, 165-172, 2020 | 32 | 2020 |
| Hydrogen atom or proton coupled electron transfer? C–h bond activation by transition-metal oxides CA Gaggioli, J Sauer, L Gagliardi Journal of the American Chemical Society 141 (37), 14603-14611, 2019 | 32 | 2019 |
| Spin‐Forbidden Reactions: Adiabatic Transition States Using Spin–Orbit Coupled Density Functional Theory CA Gaggioli, L Belpassi, F Tarantelli, JN Harvey, P Belanzoni Chemistry–A European Journal 24 (20), 5006-5015, 2018 | 32 | 2018 |
| Bioinspired nickel complexes supported by an iron metalloligand JR Prat, CA Gaggioli, RC Cammarota, E Bill, L Gagliardi, CC Lu Inorganic chemistry 59 (19), 14251-14262, 2020 | 31 | 2020 |
| Cu[Ni(2,3-pyrazinedithiolate)2] Metal–Organic Framework for Electrocatalytic Hydrogen Evolution K Chen, D Ray, ME Ziebel, CA Gaggioli, L Gagliardi, SC Marinescu ACS Applied Materials & Interfaces 13 (29), 34419-34427, 2021 | 27 | 2021 |
| Anomalous ligand effect in gold (I)-catalyzed intramolecular hydroamination of alkynes CA Gaggioli, G Ciancaleoni, L Biasiolo, G Bistoni, D Zuccaccia, ... Chemical Communications 51 (27), 5990-5993, 2015 | 26 | 2015 |
| Using redox-active ligands to generate actinide Ligand radical species SS Galley, SA Pattenaude, D Ray, CA Gaggioli, MA Whitefoot, Y Qiao, ... Inorganic Chemistry 60 (20), 15242-15252, 2021 | 25 | 2021 |
| Active learning configuration interaction for excited-state calculations of polycyclic aromatic hydrocarbons WS Jeong, CA Gaggioli, L Gagliardi Journal of chemical theory and computation 17 (12), 7518-7530, 2021 | 23 | 2021 |