Machine learning assisted designing of Y-series small molecule acceptors: Library generation and property prediction

F Ahmad, A Mahmood, IH El Azab, N Ahmad… - … of Photochemistry and …, 2024 - Elsevier
The designing of new small molecule acceptors (SMAs) for organic solar cells has been a
prominent area of research for many decades. It is challenging to find unique materials due …

Designing of symmetric and asymmetric small molecule acceptors for organic solar cells: A farmwork based on Machine learning, virtual screening and structural …

T Mubashir, MH Tahir, MHH Mahmoud, Z Shafiq… - … of Photochemistry and …, 2023 - Elsevier
Organic solar cells (OSCs) have drawn a lot of interests because of their distinctive qualities,
including flexibility and tunability. In present study, a detailed data-driven framework is …

Designing efficient materials for high-performance organic solar cells: Detailed chemical space exploration, machine learning and virtual screening

MK Tufail, SSA Shah, S Khan, F Ahmad, LW Kiruri… - Chemical Physics …, 2024 - Elsevier
Organic solar cells have the potential to be the most cost-effective kind of energy. The small
molecule acceptors (SMAs) and their chemical structure influence the efficiency of OSCs …

A data mining assisted designing of quinoxaline-based small molecule acceptors for photovoltaic applications and quantum chemical calculations assisted molecular …

KM Katubi, S Naeem, MY Mehboob, ZA Alrowaili… - Chemical Physics …, 2023 - Elsevier
Designing compounds for organic solar cells is a hot topic. In the present study, a new
approach is introduced to design acceptor materials for organic solar cells. Building blocks …

Easy and fast prediction of green solvents for small molecule donor-based organic solar cells through machine learning

A Mahmood, Y Sandali, JL Wang - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
Solubility plays a critical role in many aspects of research (drugs to materials). Solubility
parameters are very useful for selecting appropriate solvents/non-solvents for various …

Chemical library generation of polymer acceptors for organic solar cells with higher electron affinity

FMA Alzahrani, S Naeem, N Khan, B Siddique… - Computational Materials …, 2024 - Elsevier
In this study, an intricate machine learning assisted framework is introduced for the
designing of polymer acceptors. Machine learning (ML) models are trained to predict the …

Predicting the multiple parameters of organic acceptors through machine learning using RDkit descriptors: An easy and fast pipeline

KM Katubi, M Saqib, T Mubashir… - … Journal of Quantum …, 2023 - Wiley Online Library
Abstract Machine learning (ML) analysis has gained huge importance among researchers
for predicting multiple parameters and designing efficient donor and acceptor materials …

Effect of increasing the descriptor set on machine learning prediction of small molecule-based organic solar cells

ZW Zhao, M del Cueto, Y Geng, A Troisi - Chemistry of Materials, 2020 - ACS Publications
In this work, we analyzed a data set formed by 566 donor/acceptor pairs, which are part of
organic solar cells recently reported. We explored the effect of different descriptors in …

The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for …

KM Katubi, AMS Pembere, MY Mehboob… - … Journal of Quantum …, 2022 - Wiley Online Library
Indeed, a proper understanding of materials is necessary to get the full benefit from them.
For this purpose, multiscale computational modeling is the ultimate need. For machine …

Learning from Fullerenes and Predicting for Y6: Machine Learning and High‐Throughput Screening of Small Molecule Donors for Organic Solar Cells

A Irfan, M Hussien, MY Mehboob, A Ahmad… - Energy …, 2022 - Wiley Online Library
In recent years, research on the development of organic solar cells has increased
significantly. For the last few years, machine learning (ML) has been gaining the attention of …