Molecular hypergraph neural networks

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Perovskite solar cells (PSCs) have garnered significant attention within the photovoltaic research community due to their remarkable progress in just one decade. Among the device configurations, the p-i-n structured PSC offers several advantages, including ...

The electrification of the transport sector is a key element in decarbonizing our societies. However, energy systems will have to cope with additional electricity demand due to the charging needs of electric vehicles (EVs) together with the integration of ...

Solar photovoltaics (PV) is one of the most competitive renewable energy technologies in order to meet the increasing global energy demand and decrease CO2 emissions by competing effectively with fossil fuels. One of the important applications of PV energy ...

Accurate forecasting of photovoltaic (PV) power production is crucial for the integration of more renewable energy sources into the power grid. PV power production is highly intermittent, due to the stochastic cloud behaviour and cloud dynamics. Previous w ...

Electric vehicles (EVs) currently dominate the sales in the automotive market. A big leap in this market can be made by developing a photovoltaic product that can be integrated to an EV, as it can boost the driving range of the EV while reducing the chargi ...

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 ...

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 ...

This thesis uses femtosecond laser spectroscopy in studying strong correlation in condensed matters that are pertinent to future technology: a wide bandgap perovskite and a quantum material, with the employment of ultrafast time-resolved spectroscopy in th ...

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 ...

Photovoltaic (PV) technology is necessary for global decarbonization. However, one of the challenges of the technology is that its land use may conflict with other space demands. Building-integrated photovoltaic (BIPV) is a solution to efficiently use the ...

We examine the connection of two graph parameters, the size of a minimum feedback arcs set and the acyclic disconnection. A feedback arc set of a directed graph is a subset of arcs such that after deletion the graph becomes acyclic. The acyclic disconnecti ...

In this paper, we study sampling from a posterior derived from a neural network. We propose a new probabilistic model consisting of adding noise at every pre- and post-activation in the network, arguing that the resulting posterior can be sampled using an ...

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 ...

Translation elongation plays an important role in regulating protein concentrations in the cell, and dysregulation of this process has been linked to several human diseases. In this study, we use data from ribo-seq experiments to model ribosome densities, ...

Perovskite solar cells (PSCs) offer an attractive solution to increase the efficiency of PV panels via perovskite/silicon tandems thanks to their potential cost-effectiveness and high efficiency. In inverted PSC architecture (p-i-n), commonly used hole con ...

We introduce an algorithm to reconstruct a mesh from discrete samples of a shape's Signed Distance Function (SDF). A simple geometric reinterpretation of the SDF lets us formulate the problem through a point cloud, from which a surface can be extracted wit ...

In this work, we provide a mechanistic understanding of the degradation of perovskite solar cells in operation by focusing on methylammonium lead triiodide (CH3NH3PbI3 or MAPbI3) and tracking the evolution of electronic defects via photo-induced current tr ...

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

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 ...

This paper offers a new algorithm to efficiently optimize scheduling decisions for dial-a-ride problems (DARPs), including problem variants considering electric and autonomous vehicles (e-ADARPs). The scheduling heuristic, based on linear programming theor ...

Molecular hypergraph neural networks

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Structural divergence of molecular hole selective materials for viable p-i-n perovskite photovoltaics: a comprehensive review

From PV to EV: Mapping the Potential for Electric Vehicle Charging with Solar Energy in Europe

Reliability and Long-term Performance of Building Integrated Photovoltaic (BIPV) Modules

Network time series forecasting in photovoltaics power production

Stress tolerance of lightweight glass-free PV modules for vehicle integration

Shortwave Infrared-Sensitive, Narrowband Organic Upconversion Devices with a Gain

Controlling On-Surface Photoactivity: The Impact of π-Conjugation in Anhydride-Functionalized Molecules on a Semiconductor Surface

Investigating Non-equilibrium Physics in Wide Bandgap Semiconductors and Quantum Materials via Ultrafast Spectroscopy

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

Advanced Manufacturing and Characterization of Building-Integrated Photovoltaic Modules

The connection of the acyclic disconnection and feedback arc sets - On an open problem of Figueroa et al

Gibbs sampling the posterior of neural networks

Assessing the Charge Carrier Dynamics at Hybrid Interfaces of Organic Photoanodes for Solar Fuels

Towards improving full-length ribosome density prediction by bridging sequence and graph-based representations

Identification and Mitigation of Degradation Mechanisms Induced by Heat and Light in NiOx-based Perovskite Solar Cells

Reach For the Arcs: Reconstructing Surfaces from SDFs via Tangent Points

Tracking deep-level defects in degrading perovskite solar cells with a multifactorial approach

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Charge-Transfer States in Organic Nanowires

A ride time-oriented scheduling algorithm for dial-a-ride problems