Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges

por Schilling, Mauro, Luber, Sandra
Publicado 2018

Water‐Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT‐MD and Metadynamics Simulations...

por Creazzo, Fabrizio, Luber, Sandra
Publicado 2021

On the vibrations of formic acid predicted from first principles

por Kelemen, Anna Klára, Luber, Sandra
Publicado 2022

Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods

por Ketkaew, Rangsiman, Creazzo, Fabrizio, Luber, Sandra
Publicado 2021

The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF

por Vandaele, Eva, Mališ, Momir, Luber, Sandra
Publicado 2022

Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory

por Han, Ruocheng, Mattiat, Johann, Luber, Sandra
Publicado 2023

Magnetic Interactions in a [Co(II)(3)Er(III)(OR)(4)] Model Cubane through Forefront Multiconfigurational Methods

por Han, Ruocheng, Luber, Sandra, Li Manni, Giovanni
Publicado 2023

Synthesis of Ionizable Calix[4]arenes for Chelation of Selected Divalent Cations

por Blumberg, Markus, Al-Ameed, Karrar, Eiselt, Erik, Luber, Sandra, Mamat, Constantin
Publicado 2022

Two Novel Dinuclear Cobalt Polypyridyl Complexes in Electro‐ and Photocatalysis for Hydrogen Production: Cooperativity Increases Performance

por Weder, Nicola, Grundmann, Nora S., Probst, Benjamin, Blacque, Olivier, Ketkaew, Rangsiman, Creazzo, Fabrizio, Luber, Sandra, Alberto, Roger
Publicado 2022

Solution phase treatments of Sb(2)Se(3) heterojunction photocathodes for improved water splitting performance

por Adams, Pardis, Creazzo, Fabrizio, Moehl, Thomas, Crockett, Rowena, Zeng, Peng, Novotny, Zbynek, Luber, Sandra, Yang, Wooseok, Tilley, S. David
Publicado 2023