Sfoglia per Autore
Hydrogen complexes on single atom alloys: classical chemisorption versus coordination chemistry
2023 Barlocco, I; Di Liberto, G; Pacchioni, G
Modeling Single-Atom Catalysis
2023 Di Liberto, G; Pacchioni, G
An unconstrained approach to systematic structural and energetic screening of materials interfaces
2022 Di Liberto, G; Morales-García, Á; Bromley, S
Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional
2022 Barlocco, I; Cipriano, L; Di Liberto, G; Pacchioni, G
Quantum confinement in chalcogenides 2D nanostructures from first principles
2022 Das, T; Di Liberto, G; Pacchioni, G
Interfacing single-atom catalysis with continuous-flow organic electrosynthesis
2022 Bajada, M; Sanjose-Orduna, J; Di Liberto, G; Tosoni, S; Pacchioni, G; Noel, T; Vile, G
Density Functional Theory Estimate of Halide Perovskite Band Gap: When Spin Orbit Coupling Helps
2022 Das, T; Di Liberto, G; Pacchioni, G
A Few Questions about Single-Atom Catalysts: When Modeling Helps
2022 DI LIBERTO, G; Tosoni, S; Cipriano, L; Pacchioni, G
Azide-Alkyne Click Chemistry over a Heterogeneous Copper-Based Single-Atom Catalyst
2022 Vile, G; Di Liberto, G; Tosoni, S; Sivo, A; Ruta, V; Nachtegaal, M; Clark, A; Agnoli, S; Zou, Y; Savateev, A; Antonietti, M; Pacchioni, G
LaFeO3 meets nitrogen-doped graphene functionalized with ultralow Pt loading in an impactful Z-scheme platform for photocatalytic hydrogen evolution
2022 Van Dao, D; Di Liberto, G; Ko, H; Park, J; Wang, W; Shin, D; Son, H; Van Le, Q; Van Nguyen, T; Van Tan, V; Pacchioni, G; Lee, I
Superoxo and Peroxo Complexes on Single-Atom Catalysts: Impact on the Oxygen Evolution Reaction
2022 Cipriano, L; Di Liberto, G; Pacchioni, G
Universal Principles for the Rational Design of Single Atom Electrocatalysts? Handle with Care
2022 Di Liberto, G; Cipriano, L; Pacchioni, G
PH Dependence of MgO, TiO2, and γ-Al2O3Surface Chemistry from First Principles
2022 Di Liberto, G; Maleki, F; Pacchioni, G
Single Atom Catalysts: What Matters Most, the Active Site or The Surrounding?
2022 Di Liberto, G; Cipriano, L; Pacchioni, G
First principles approach to solar energy conversion efficiency of semiconductor heterojunctions
2022 Di Liberto, G; Fatale, O; Pacchioni, G
Band offset in semiconductor Heterojunctions
2021 Di Liberto, G; Pacchioni, G
Structural and electronic properties of TiO2 from first principles calculations
2021 Tosoni, S; Di Liberto, G; Pacchioni, G
Role of Dihydride and Dihydrogen Complexes in Hydrogen Evolution Reaction on Single-Atom Catalysts
2021 Di Liberto, G; Cipriano, L; Pacchioni, G
Rational Design of Semiconductor Heterojunctions for Photocatalysis
2021 Di Liberto, G; Cipriano, L; Tosoni, S; Pacchioni, G
Plasmonic Au nanoclusters dispersed in nitrogen-doped graphene as a robust photocatalyst for light-to-hydrogen conversion
2021 Van Dao, D; Cipriano, L; Di Liberto, G; Nguyen, T; Ki, S; Son, H; Kim, G; Lee, K; Yang, J; Yu, Y; Pacchioni, G; Lee, I
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