| A Close Look at the Structure of the TiO2-APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical Study D Meroni, L Lo Presti, G Di Liberto, M Ceotto, RG Acres, KC Prince, ... The Journal of Physical Chemistry C 121 (1), 430-440, 2017 | 151 | 2017 |
| Role of dihydride and dihydrogen complexes in hydrogen evolution reaction on single-atom catalysts G Di Liberto, LA Cipriano, G Pacchioni Journal of the American Chemical Society 143 (48), 20431-20441, 2021 | 109 | 2021 |
| Azide-alkyne click chemistry over a heterogeneous copper-based single-atom catalyst G Vilé, G Di Liberto, S Tosoni, A Sivo, V Ruta, M Nachtegaal, AH Clark, ... ACS Catalysis 12 (5), 2947-2958, 2022 | 95 | 2022 |
| Density functional theory estimate of halide perovskite band gap: When spin orbit coupling helps T Das, G Di Liberto, G Pacchioni The Journal of Physical Chemistry C 126 (4), 2184-2198, 2022 | 86 | 2022 |
| Semiclassical “Divide-and-Conquer” method for spectroscopic calculations of high dimensional molecular systems M Ceotto, G Di Liberto, R Conte Physical Review Letters 119 (1), 010401, 2017 | 85 | 2017 |
| Universal principles for the rational design of single atom electrocatalysts? handle with care G Di Liberto, LA Cipriano, G Pacchioni ACS Catalysis 12 (10), 5846-5856, 2022 | 82 | 2022 |
| Interfacing single-atom catalysis with continuous-flow organic electrosynthesis MA Bajada, J Sanjosé-Orduna, G Di Liberto, S Tosoni, G Pacchioni, ... Chemical Society Reviews 51 (10), 3898-3925, 2022 | 77 | 2022 |
| Quantum confinement in group III–V semiconductor 2D nanostructures LA Cipriano, G Di Liberto, S Tosoni, G Pacchioni Nanoscale 12 (33), 17494-17501, 2020 | 68 | 2020 |
| Unraveling the Cooperative Mechanism of Visible-Light Absorption in Bulk N,Nb Codoped TiO2 Powders of Nanomaterials C Marchiori, G Di Liberto, G Soliveri, L Loconte, L Lo Presti, D Meroni, ... The Journal of Physical Chemistry C 118 (41), 24152-24164, 2014 | 57 | 2014 |
| Superoxo and peroxo complexes on single-atom catalysts: Impact on the oxygen evolution reaction LA Cipriano, G Di Liberto, G Pacchioni ACS Catalysis 12 (19), 11682-11691, 2022 | 56 | 2022 |
| Rational design of semiconductor heterojunctions for photocatalysis G Di Liberto, LA Cipriano, S Tosoni, G Pacchioni Chemistry–A European Journal 27 (53), 13306-13317, 2021 | 56 | 2021 |
| Band gap of 3D metal oxides and quasi-2D materials from hybrid density functional theory: are dielectric-dependent functionals superior? T Das, G Di Liberto, S Tosoni, G Pacchioni Journal of chemical theory and computation 15 (11), 6294-6312, 2019 | 53 | 2019 |
| Role of heterojunction in charge carrier separation in coexposed anatase (001)–(101) surfaces G Di Liberto, S Tosoni, G Pacchioni The journal of physical chemistry letters 10 (10), 2372-2377, 2019 | 53 | 2019 |
| “Divide and conquer” semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems G Di Liberto, R Conte, M Ceotto The Journal of Chemical Physics 148 (1), 2018 | 51 | 2018 |
| The importance of the pre-exponential factor in semiclassical molecular dynamics G Di Liberto, M Ceotto The Journal of Chemical Physics 145 (14), 2016 | 51 | 2016 |
| “Divide-and-conquer” semiclassical molecular dynamics: An application to water clusters G Di Liberto, R Conte, M Ceotto The Journal of Chemical Physics 148 (10), 2018 | 47 | 2018 |
| Protonated glycine supramolecular systems: the need for quantum dynamics F Gabas, G Di Liberto, R Conte, M Ceotto Chemical science 9 (41), 7894-7901, 2018 | 47 | 2018 |
| Nitrogen doping in coexposed (001)–(101) anatase TiO 2 surfaces: a DFT study G Di Liberto, S Tosoni, G Pacchioni Physical Chemistry Chemical Physics 21 (38), 21497-21505, 2019 | 46 | 2019 |
| Modeling hydrogen and oxygen evolution reactions on single atom catalysts with density functional theory: role of the functional I Barlocco, LA Cipriano, G Di Liberto, G Pacchioni Advanced Theory and Simulations 6 (10), 2200513, 2023 | 44 | 2023 |
| Does the Oxygen Evolution Reaction follow the classical OH*, O*, OOH* path on single atom catalysts? I Barlocco, LA Cipriano, G Di Liberto, G Pacchioni Journal of Catalysis 417, 351-359, 2023 | 43 | 2023 |
