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The reorganization energy of intermolecular hole hopping between dyes anchored to surfaces

Related publications (30)

Polydopamine-coated photoautotrophic bacteria for improving extracellular electron transfer in living photovoltaics

Ardemis Anoush Boghossian, Melania Reggente, Mohammed Mouhib, Fabian Fischer, Hanxuan Wang, Charlotte Elisabeth Marie Roullier, Patricia Brandl

Living photovoltaics are microbial electrochemical devices that use whole cell–electrode interactions to convert solar energy to electricity. The bottleneck in these technologies is the limited electron transfer between the microbe and the electrode surfac ...

2024

High-throughput parallel testing of ten photoelectrochemical cells for water splitting: case study on the effects of temperature in hematite photoanodes

Sophia Haussener, Isaac Thomas Holmes-Gentle, Roberto Valenza, Franky Esteban Bedoya Lora

High-throughput testing of photoelectrochemical cells and materials under well-defined operating conditions can accelerate the discovery of new semiconducting materials, the characterization of the phenomena occurring at the semiconductor-electrolyte inter ...

Royal Soc Chemistry2024

Membrane electrode assembly simulation of anion exchange membrane water electrolysis

Jan Van Herle, Suhas Nuggehalli Sampathkumar, Khaled Lawand, Zoé Mury

Anion exchange membrane water electrolysis (AEMWE) offers a green hydrogen production method that eliminates the need for platinum group metals (PGM) as electrocatalysts. This study employs a COMSOL (R) 6.0 model to simulate a 1x1 cm(2) Ni fibre - Raney (R ...

Elsevier2024

Green hydrogen production using Shewanella oneidensis MR-1 bioanode and cuprous oxide-based photocathode

Michele Morgante

In recent years, many efforts have been made to find alternative renewable energy sources that can ideally replace the use of fossil fuels in all aspects. One of the new emerging energy technologies is the bioelectrochemical system, of which two types are ...

EPFL2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Durable Perovskite Solar Cells with 24.5% Average Efficiency: The Role of Rigid Conjugated Core in Molecular Semiconductors

Michael Graetzel, Shaik Mohammed Zakeeruddin, Felix Thomas Eickemeyer, Peng Wang, Ming Ren

Efficient and robust n-i-p perovskite solar cells necessitate superior organic hole-transport materials with both mechanical and electronic prowess. Deciphering the structure-property relationship of these materials is crucial for practical perovskite sola ...

Wiley-V C H Verlag Gmbh2024

Live-cell imaging powered by computation

Suliana Manley, Florian Jug

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

Nature Portfolio2024

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Mathias Dankl

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

EPFL2024

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024