相关论文: Computational discovery of bifunctional organic se…

The development of green and biodegradable electrical components is one of the main fronts of research to overcome the growing ecological problem related to the issue of electronic waste. At the same time, such devices are highly desirable…

Chalcogenide perovskites have emerged as promising absorber materials for next-generation photovoltaic devices, yet their experimental realization remains limited by competing phases, structural polymorphism, and synthetic challenges. Here,…

Efficient optimization of molecules with targeted properties remains a significant challenge due to the vast size and discrete nature of chemical compound space. Conventional machine-learning-based optimization approaches typically require…

Biosensors are an essential tool for medical diagnostics, environmental monitoring and food safety. Typically, biosensors are designed to detect specific analytes through functionalization with the appropriate capture agents. However, the…

Organic solar cells have the potential to be low-cost and efficient solar energy converters, with a promising energy balance. They are made from carbon-based semiconductors, which exhibit favourable light absorption and charge generation…

This article presents the "PubChemQC B3LYP/6-31G*//PM6" dataset, containing electronic properties of 85,938,443 molecules. It includes orbitals, orbital energies, total energies, dipole moments, and other relevant properties. The dataset…

Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…

Controlling the properties of organic/inorganic materials requires detailed knowledge of their molecular adsorption geometries. This is often unattainable, even with current state-of-the-art tools. Visualizing the structure of complex…

Identifying novel functional materials with desired key properties is an important part of bridging the gap between fundamental research and technological advancement. In this context, high-throughput calculations combined with data-mining…

Nanophotonics has become a key enabling technology in biomedicine with great promises in early diagnosis and less invasive therapies. In this context, the unique capability of plasmonic noble metal nanoparticles to concentrate light on the…

Quantum biosensors offer a promising route to overcome the sensitivity and specificity limitations of conventional biosensing technologies. Their ability to detect biochemical signals at extremely low concentrations makes them strong…

Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles…

Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole pairs…

Excitonic semiconductors have been a subject of research for photovoltaic applications for many decades. Among them, the organic polymers and small molecules based solar cells have now exceeded 19% power conversion efficiency (PCE). While…

High-Performance Computing (HPC) platforms enable scientific software to achieve breakthroughs in many research fields such as physics, biology, and chemistry, by employing Research Software Engineering (RSE) techniques. These include 1)…

Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…

High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…

A high-performance p-type transparent conductor (TC) does not yet exist, but could lead to advances in a wide range of optoelectronic applications and enable new architectures for, e.g., next-generation photovoltaic (PV) devices.…

Optimizing solution-processed organic solar cells is a complex task due to the vast parameter space in organic photovoltaics (OPV). Classical Edisonian or one-variable-at-a-time (OVAT) optimization approaches are laborious, time-consuming,…

As high-performance organic semiconductors, {\pi}-conjugated polymers have attracted much attention due to their charming advantages including low-cost, solution processability, mechanical flexibility, and tunable optoelectronic properties.…