Sfoglia per Autore
Quantum confinement in chalcogenides 2D nanostructures from first principles
2022 Das, T; Di Liberto, G; Pacchioni, G
First principles approach to solar energy conversion efficiency of semiconductor heterojunctions
2022 Di Liberto, G; Fatale, O; Pacchioni, G
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
Growth of N-Heterocyclic Carbene Assemblies on Cu(100) and Cu(111): From Single Molecules to Magic-Number Islands
2022 Navarro, J; Das, M; Tosoni, S; Landwehr, F; Koy, M; Heyde, M; Pacchioni, G; Glorius, F; Roldan Cuenya, B
Vibrational Properties of CO Adsorbed on Au Single Atom Catalysts on TiO2(101), ZrO2(101), CeO2(111), and LaFeO3(001) Surfaces: A DFT Study
2022 Thang, H; Maleki, F; Tosoni, S; Pacchioni, G
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films
2022 Thang, H; Pham, T; 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
Magnetic nature and hyperfine interactions of transition metal atoms adsorbed on ultrathin insulating films: a challenge for DFT
2022 Tosoni, S; 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
From Li clusters to nanocatalysis: A brief tour of 40 years of cluster chemistry
2022 Pacchioni, G
Defect engineering of oxide surfaces: Dream or reality?
2022 Pacchioni, G; Rahman, T
Probing the nature of Lewis acid sites on oxide surfaces with 31P(CH3)3 NMR: a theoretical analysis
2022 Maleki, F; Pacchioni, G
Superoxo and Peroxo Complexes on Single-Atom Catalysts: Impact on the Oxygen Evolution Reaction
2022 Cipriano, L; Di Liberto, G; Pacchioni, G
Single Atom Catalysts: What Matters Most, the Active Site or The Surrounding?
2022 Di Liberto, G; Cipriano, L; Pacchioni, G
Universal Principles for the Rational Design of Single Atom Electrocatalysts? Handle with Care
2022 Di Liberto, G; Cipriano, L; 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
A DFT study of formic acid decomposition on the stoichiometric SnO2 surface as a function of iso-valent doping
2022 Maleki, F; Pacchioni, G
PH Dependence of MgO, TiO2, and γ-Al2O3Surface Chemistry from First Principles
2022 Di Liberto, G; Maleki, F; Pacchioni, G
Promoted Thermal Reduction of Copper Oxide Surfaces by N-Heterocyclic Carbenes
2022 Navarro, J; Das, M; Tosoni, S; Landwehr, F; Heyde, M; Pacchioni, G; Glorius, F; Roldan Cuenya, B
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