Dye-sensitized solar cells strike back
Dye-sensitized solar cells (DSCs) are celebrating their 30th birthday and they are attracting
a wealth of research efforts aimed at unleashing their full potential. In recent years, DSCs …
a wealth of research efforts aimed at unleashing their full potential. In recent years, DSCs …
Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials
Driven by growing concerns for environmental and energy issues, interest in semiconductor-
based heterogeneous photocatalysis has increased considerably over the last decades …
based heterogeneous photocatalysis has increased considerably over the last decades …
Why do we use the materials and operating conditions we use for heterogeneous (photo) electrochemical water splitting?
Water splitting through the use of (photo) electrocatalysts is a carbon-free route to
sustainably produce hydrogen gas for use in various applications, such as ammonia and …
sustainably produce hydrogen gas for use in various applications, such as ammonia and …
The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …
rapidly gaining importance for the study of the optical properties of molecular organic …
Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach
We present an implementation of the GW space–time approach that allows cubic-scaling all-
electron calculations with standard Gaussian basis sets without exploiting any localization or …
electron calculations with standard Gaussian basis sets without exploiting any localization or …
Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against band structure …
We investigate band gaps, equilibrium structures, and phase stabilities of several bulk
polymorphs of wide-gap oxide semiconductors ZnO, TiO 2, ZrO 2, and WO 3. We are …
polymorphs of wide-gap oxide semiconductors ZnO, TiO 2, ZrO 2, and WO 3. We are …
Low-order scaling quasiparticle self-consistent GW for molecules
Low-order scaling GW implementations for molecules are usually restricted to
approximations with diagonal self-energy. Here, we present an all-electron implementation …
approximations with diagonal self-energy. Here, we present an all-electron implementation …
Modeling materials and processes in hybrid/organic photovoltaics: from dye-sensitized to perovskite solar cells
F De Angelis - Accounts of chemical research, 2014 - ACS Publications
Conspectus Over the last 2 decades, researchers have invested enormous research effort
into hybrid/organic photovoltaics, leading to the recent launch of the first commercial …
into hybrid/organic photovoltaics, leading to the recent launch of the first commercial …
Why Does the GW Approximation Give Accurate Quasiparticle Energies? The Cancellation of Vertex Corrections Quantified
Hedin's GW approximation to the electronic self-energy has been impressively successful in
calculating quasiparticle energies, such as ionization potentials, electron affinities, or …
calculating quasiparticle energies, such as ionization potentials, electron affinities, or …
Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids
We present an original hybrid QM/MM scheme merging the many-body Green's function GW
formalism with classical discrete polarizable models and its application to the paradigmatic …
formalism with classical discrete polarizable models and its application to the paradigmatic …