FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors

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Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher order connections, such as m ...

Sensing and imaging of light in the shortwave infrared (SWIR) range is increasingly used in various fields, including bio-imaging, remote sensing, and semiconductor process control. SWIR-sensitive organic photodetectors (OPDs) are promising because organic ...

Organic semiconductors (OSCs) have emerged as promising active layers for photoanodes to drive photoelectrochemical (PEC) oxidation reactions. Interfacing an OSC with an inorganic electron transport layer (ETL) is key to enabling both high performance and ...

On-surface synthesis has become a prominent method for growing low-dimensional carbon-based nanomaterials on metal surfaces. However, the necessity of decoupling organic nanostructures from metal substrates to exploit their properties requires either trans ...

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Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

Polymeric semiconductors have gained significant attention in the field of organic electronics due to their unique properties and potential applications. Through their ability to transport charge carriers and to absorb or emit light, they have attracted mu ...

Semiconductor materials have given rise to today's digital technology and consumer electronics. Widespread adoption is closely linked to the ability to process and integrate them in devices at scale. Where flexibility and large surfaces are required, such ...

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence ban ...

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

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The surface charge of an open water surface is crucialfor solvationphenomena and interfacial processes in aqueous systems. However, themagnitude of the charge is controversial, and the physical mechanismof charging remains incompletely understood. Here we ...

Two-dimensional dopant layers (δ-layers) in semiconductors provide the high-mobility electron liquids (2DELs) needed for nanoscale quantum-electronic devices. Key parameters such as carrier densities, effective masses, and confinement thicknesses for 2DELs ...

Transition-metal dichalcogenide bilayers exhibit a rich exciton landscape including layer-hybridized excitons, i.e. excitons which are of partly intra- and interlayer nature. In this work, we study hybrid exciton-exciton interactions in naturally stacked W ...

We propose strategies for the design of a tuning-free micro-loop-gap resonator (mu-LGR) that provides high magnetic field homogeneity of the TE011-like mode over a broad bandwidth with a high field orientation factor (FOF). This broadband feature allows it ...

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Heterojunction carrier selective contacts for solar cells have gained great attention because of the ability of these contacts to efficiently collect majority carriers while hindering the recombination of minority carriers, thus resulting in the highest re ...

The practical implementation of photoelectrochemical devices for hydrogen generation is limited by their short lifetimes. Understanding the factors affecting the stability of the heterogeneous photoelectrodes is required to formulate degradation mitigation ...

The capture and conversion of solar energy into other useful forms has been the topic of discussion for the past few decades, accentuated by the need to combat climate change and face the challenge of non-renewability of conventional sources of fuel for ou ...

FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors

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