相关论文: Computational discovery of bifunctional organic se…
The integrated optical circuit is a promising architecture for the realization of complex quantum optical states and information networks. One element that is required for many of these applications is a high-efficiency photon detector…
Embryonic stem cells (ESCs) and induced pluripotent stem cells (iPSCs) derived from somatic cells (SCs) provide promising resources for regenerative medicine and medical research, leading to a daily identification of new cell lines.…
Organic solar cells (OSCs) have recently shown a rapid improvement in their performance, bringing power conversion efficiencies (PCEs) closer to the point where commercial applications of the technology become viable. However, the low…
Energy states below the bandgap of a semiconductor, such as trap states or charge transfer states in organic donor acceptor blends, can contribute to light absorption. Due to their low number density or ultrasmall absorption cross-section,…
The material class of hybrid organic-inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into a ~20% efficient thin-film solar cell material. As promising as this class…
Accurately predicting protein-ligand binding free energies (BFEs) remains a central challenge in drug discovery, particularly because the most reliable methods, such as free energy perturbation (FEP), are computationally intensive and…
Materials discovery is a computationally intensive process that requires exploring vast chemical spaces to identify promising candidates with desirable properties. In this work, we propose using quantum-enhanced machine learning algorithms…
Datasets used for molecular docking, such as PDBBind, contain technical variability - they are noisy. Although the origins of the noise have been discussed, a comprehensive analysis of the physical, chemical, and bioactivity characteristics…
The detection of single particles or molecules represents a critical milestone in the development of biosensing technologies. Recently developed optical sensors based on quasi-bound states in the continuum (qBICs) have primarily focused on…
The analysis of proteins in the gas phase benefits from detectors that exhibit high efficiency and precise spatial resolution. Although modern secondary electron multipliers already address numerous analytical requirements, new methods are…
Broadband absorption in the visible spectrum is essential in optoelectronic applications that involve power conversion such as photovoltaics and photocatalysis. Most ultrathin broadband absorbers use parasitic plasmonic structures that…
Machine learning (ML) has been extensively employed in planar perovskite photovoltaics to screen effective organic molecular additives, while encountering predictive biases for novel materials due to small datasets and reliance on…
Structural assessment of biomolecular complexes is vital for translating molecular models into functional insights, shaping our understanding of biology and aiding drug discovery. However, current structure-based scoring functions often…
Kesterite is a leading candidate among inorganic thin-film photovoltaic technologies, offering sustainable and environmentally friendly solutions without reliance on critical raw materials. This study investigates the performance of…
A coupled optoelectronic model was implemented along with the differential evolution algorithm to assess the efficacy of grading the bandgap of the CZTSSe layer for enhancing the power conversion efficiency of thin-film CZTSSe solar cells.…
The Cu2ZnSn(S, Se)4 (CZTSSe) emerging inorganic solar cell is highly promising for accelerating the large-scale and low-cost applications of thin-film photovoltaics. It possesses distinct advantages such as abundant and non-toxic…
Perovskite semiconductors have demonstrated outstanding external luminescence quantum yields, enabling high power conversion efficiencies (PCE). However, the precise conditions to advance to an efficiency regime above monocrystalline…
Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of…
The increasing financial and environmental cost of many inorganic materials has motivated study into organic and "green" alternatives. However, most organic compounds contain a large number of atoms in the primitive unit cell, posing a…
Existing machine learning methods for molecular (e.g., gene) embeddings are restricted to specific tasks or data modalities, limiting their effectiveness within narrow domains. As a result, they fail to capture the full breadth of gene…