Results 1 to 10 of about 331,283 (161)

Structure–Property Relationship of Macrocycles in Organic Photoelectric Devices: A Comprehensive Review [PDF]

Nanomaterials, 2023
Macrocycles have attracted significant attention from academia due to their various applications in organic field-effect transistors, organic light-emitting diodes, organic photovoltaics, and dye-sensitized solar cells.
Chunxiao Zhong, Yong Yan, Qian Peng, Zheng Zhang, Tao Wang, Xin Chen, Jiacheng Wang, Ying Wei, Tonglin Yang, Linghai Xie   +9 more
doaj   +2 more sources

SPARFlow: a KNIME workflow for integrated structure–activity or structure–property relationship analysis [PDF]

Journal of Cheminformatics
We developed SPARFlow, an open-source KNIME workflow for structure–activity or structure–property relationship (SAR/SPR) analyses. The workflow integrates data preprocessing, chemical structure curation, similarity network construction, maximum common ...
Elier E. Abreu-Martínez, Karina Martinez-Mayorga, Gabriel Merino   +2 more
doaj   +2 more sources

Meta-Substituted Asymmetric Azobenzenes: Insights into Structure–Property Relationship [PDF]

Molecules
This article presents a comprehensive investigation into the functionalization of methoxyphenylazobenzene using electron-directing groups located at the meta position relative to the azo group.
Anna Laura Sanna, Tatiana Pachova, Alessandra Catellani, Arrigo Calzolari, Giuseppe Sforazzini   +4 more
doaj   +2 more sources

Machine learning strategies for the structure-property relationship of copolymers [PDF]

iScience, 2022
Summary: Establishing the structure-property relationship is extremely valuable for the molecular design of copolymers. However, machine learning (ML) models can incorporate both chemical composition and sequence distribution of monomers, and have the ...
Lei Tao, John Byrnes, Vikas Varshney, Ying Li   +3 more
doaj   +2 more sources

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool [PDF]

Journal of Cheminformatics
Building reliable and robust quantitative structure–property relationship (QSPR) models is a challenging task. First, the experimental data needs to be obtained, analyzed and curated.
Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, Olivier J. M. Béquignon, Marina Gorostiola González, Remco L. van den Broek, Andrius Bernatavicius, J. G. Coen van Hasselt, Piet. H. van der Graaf, Gerard J. P. van Westen   +12 more
doaj   +2 more sources

Multimodal Modeling for Polymer Property Prediction and Decoupling of Structure–Property Relationship [PDF]

Chem & Bio Engineering
Renquan Lv, Weiwei Han, Zixu Zeng, Yi He, Lecheng Lei, Ping Li, Xingwang Zhang   +6 more
doaj   +2 more sources

Structure–Property Relationship of Thiophene-Isoindigo Co-Oligomers: A First-Principles Study [PDF]

ACS Omega
Nika Bekri, Wendimagegn Mammo, Newayemedhin A. Tegegne   +2 more
doaj   +2 more sources

Structure–Property Relationships of Dibenzylidenecyclohexanones

ACS Omega, 2022
A series of symmetrical dibenzylidene derivatives of cyclohexanone were synthesized with the goal of studying the physicochemical properties of cross-conjugated dienones (ketocyanine dyes). The structures of the products were established and studied by X-ray diffraction, NMR spectroscopy, and electronic spectroscopy.
Marina V. Fomina, Sergey Z. Vatsadze, Alexandra Ya. Freidzon, Lyudmila G. Kuz’mina, Anna A. Moiseeva, Roman O. Starostin, Vyacheslav N. Nuriev, Sergey P. Gromov   +7 more
openaire   +3 more sources

Functional Dithienopyrazines – Structure-Property Relationships

European Journal of Organic Chemistry, 2023
Dithienopyrazines are only scarcly used as building blocks in organic electronic materials. Here, we report efficient preparation and investigation of syn- and anti-dithienopyrazines, which were functionalized with triaraylamine units to provide different series of donor-acceptor-donor-type materials.
Franziska Kreuzer, Elena Mena‐Osteritz, Peter Bäuerle   +2 more
openaire   +1 more source

Multi-Terminal Nanotube Junctions: Modeling and Structure-Property Relationship

Frontiers in Materials, 2021
Carbon nanotube based multi-terminal junction configurations are of great interest because of the potential aerospace and electronic applications. Multi-terminal carbon nanotube junction has more than one carbon nanotube meeting at a point to create a 2D
Sushan Nakarmi, Vinu U. Unnikrishnan, Vikas Varshney, Ajit K. Roy   +3 more
doaj   +1 more source