Understanding the relationships between molecular properties and device parameters is highly desired not only to improve the overall performance of an organic solar cell but also to fulfill the requirements of a device for a particular application such as solar-to-fuel energy conversion (high open-circuit voltage ()) or solar window applications (high short circuit current ()). In this work, a series of machine learning models are built for three important device characteristics (, , and fill factor) using 13 crucial molecular properties as descriptors, resulting in an impressive predictive performance ( = 0.7). These models may play a vital role in designing promising organic materials for a specific photovoltaic application with high /. The importance of descriptors for each device parameter is unraveled, which may assist in tuning them and improve understanding of the energy conversion process.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpclett.9b02772 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Unravelling the outcome of L-glutaminase produced by Streptomyces sp. strain 5 M as an anti-neoplasm activity.
Microb Cell Fact
January 2025
Molecular Biology Department, Biotechnology Research Institute, National Research Center, El-Buhouth St. 33, Dokki, P.O.12622, Giza, Egypt.
Background: Actinomycetes are a well-known example of a microbiological origin that may generate a wide variety of chemical structures. As excellent cell factories, these sources are able to manufacture medicines, agrochemicals, and enzymes that are crucial.
Results: In this study, about 34 randomly selected Streptomyces isolates were discovered in soil, sediment, sea water, and other environments.
Clinicogenomic landscape of pancreatic adenocarcinoma identifies KRAS mutant dosage as prognostic of overall survival.
Nat Med
January 2025
Department of Medicine, Memorial Sloan Kettering Cancer Center, New York City, NY, USA.
Nearly all pancreatic adenocarcinomas (PDAC) are genomically characterized by KRAS exon 2 mutations. Most patients with PDAC present with advanced disease and are treated with cytotoxic therapy. Genomic biomarkers prognostic of disease outcomes have been challenging to identify.
View Article and Find Full Text PDFIsolation and probiotic evaluation of Apilactobacillus kunkeei and Bombella sp. from Apis mellifera anatoliaca and Bombus terrestris.
Int Microbiol
January 2025
Science Faculty, Department of Biology, Karadeniz Technical University, Trabzon, Türkiye.
The Anatolian honey bee (Apis mellifera anatoliaca) and Bombus terrestris are important species in Türkiye. In this context, protecting the health of these honey bees is particularly important. Lactic acid bacteria (LAB) and acetic acid bacteria (AAB) are very important for the health of bees.
View Article and Find Full Text PDFDecoupled peak property learning for efficient and interpretable electronic circular dichroism spectrum prediction.
Nat Comput Sci
January 2025
AI for Science (AI4S)-Preferred Program, Peking University Shenzhen Graduate School, Shenzhen, China.
Electronic circular dichroism (ECD) spectra contain key information about molecular chirality by discriminating the absolute configurations of chiral molecules, which is crucial in asymmetric organic synthesis and the drug industry. However, existing predictive approaches lack the consideration of ECD spectra owing to the data scarcity and the limited interpretability to achieve trustworthy prediction. Here we establish a large-scale dataset for chiral molecular ECD spectra and propose ECDFormer for accurate and interpretable ECD spectrum prediction.
View Article and Find Full Text PDFCarboxymethyl hemicellulose hydrogel as a fluorescent biosensor for bacterial and fungal detection with DFT and molecular docking studies.
Sci Rep
January 2025
Cellulose and Paper Department, National Research Centre, 33 El Bohouth Str, P.O. 12622, Dokki Giza, Egypt.
A new method was developed to quickly produce carboxymethyl hemicellulose (CM-Hemi) and fluorescent nitrogen-doped carbon dots (N-CDs) from sugarcane bagasse (SB). These materials were then combined with calcium chloride (CaCl₂) to create hydrogel sensors with antibacterial and antifungal properties. The CM-Hemi@Ca-N-CDs hydrogel was effective against both Gram-negative (Escherichia coli) and Gram-positive (Staphylococcus aureus) bacteria compared to CM-Hemi@Ca which give no antibacterial activity.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!