A cascaded QSAR model for efficient prediction of overall power conversion efficiency of all-organic dye-sensitized solar cells

Journal of Computational Chemistry
Hongzhi LiHui Li

Abstract

A cascaded model is proposed to establish the quantitative structure-activity relationship (QSAR) between the overall power conversion efficiency (PCE) and quantum chemical molecular descriptors of all-organic dye sensitizers. The cascaded model is a two-level network in which the outputs of the first level (JSC, VOC, and FF) are the inputs of the second level, and the ultimate end-point is the overall PCE of dye-sensitized solar cells (DSSCs). The model combines quantum chemical methods and machine learning methods, further including quantum chemical calculations, data division, feature selection, regression, and validation steps. To improve the efficiency of the model and reduce the redundancy and noise of the molecular descriptors, six feature selection methods (multiple linear regression, genetic algorithms, mean impact value, forward selection, backward elimination, and +n-m algorithm) are used with the support vector machine. The best established cascaded model predicts the PCE values of DSSCs with a MAE of 0.57 (%), which is about 10% of the mean value PCE (5.62%). The validation parameters according to the OECD principles are R(2) (0.75), Q(2) (0.77), and Qcv2 (0.76), which demonstrate the great goodness-of-fit, predict...Continue Reading

References

Nov 20, 2001·Nature·M Grätzel
Mar 2, 2002·The Lancet Infectious Diseases·P Das
Nov 5, 2005·Alternatives to Laboratory Animals : ATLA·Nina Nikolova-Jeliazkova, Joanna Jaworska
Dec 11, 2007·The Journal of Chemical Physics·Jianming Wu, Xin Xu
Oct 31, 2008·Talanta·Roberto Kawakami Harrop GalvãoTeresa Cristina Bezerra Saldanha
Nov 28, 2008·Journal of Computational Chemistry·Jianming Wu, Xin Xu
Sep 1, 2009·Accounts of Chemical Research·Michael Grätzel
Sep 30, 2009·The Journal of Physical Chemistry. a·LiHong HuUlf Ryde
Jul 30, 2010·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jianming WuXin Xu
Sep 14, 2010·Chemical Reviews·Anders HagfeldtHenrik Pettersson
Nov 3, 2011·Journal of Computational Chemistry·Jia-Nan WangZhong-Min Su
May 29, 2012·Chemical Communications : Chem Comm·Xueping ZongSong Xue
Nov 2, 2012·Journal of Computational Chemistry·Jia-Nan WangZhong-Min Su
Feb 12, 2013·Chemical Society Reviews·Mao Liang, Jun Chen
Mar 16, 2013·Chemistry : a European Journal·Bong-Gi KimJinsang Kim
Jun 26, 2013·Journal of Chemical Information and Modeling·Hongming ChenIngemar Nilsson
Jan 28, 2014·Journal of Chemical Information and Modeling·Martin EklundLars Carlsson
Jan 8, 2013·Journal of Chemical Theory and Computation·LiHong HuUlf Ryde
Mar 8, 2011·Journal of Chemical Theory and Computation·LiHong HuUlf Ryde
Feb 1, 2012·Molecular Informatics·Martin EklundLars Carlsson

❮ Previous
Next ❯

Citations

Feb 17, 2017·Chemical Biology & Drug Design·Fernanda BettaninPaula Homem-de-Mello
Oct 3, 2015·Physical Chemistry Chemical Physics : PCCP·Vishwesh VenkatramanBjørn Kåre Alsberg
Apr 5, 2018·Journal of Cheminformatics·Vishwesh VenkatramanBjørn K Alsberg
Feb 27, 2019·Physical Chemistry Chemical Physics : PCCP·Chencheng FanYaqing Feng
Jan 16, 2021·The Journal of Chemical Physics·Chee-Kong LeeLiang Shi
Feb 9, 2021·Journal of Molecular Graphics & Modelling·Luis A Zárate HernándezJulián Cruz-Borbolla
Mar 27, 2019·Journal of Chemical Information and Modeling·Wenze LiGuanHua Chen

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.