Results 1 to 10 of about 13,270,551 (299)

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

ACS Omega
Nika Bekri, Wendimagegn Mammo, Newayemedhin A. Tegegne   +2 more
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Structure–Property Relationship, Glass Transition, and Crystallization Behaviors of Conjugated Polymers [PDF]

Polymers, 2023
Tengfei Qu, Yunpeng Qi
exaly   +2 more sources

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
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Re‐Dichalcogenides: Resolving Conflicts of Their Structure–Property Relationship

Advanced Physics Research, 2022
ReX2 (X = S, Se) remains a copious source of controversies and unanswered questions due to its widely contrasting experimental and theoretical results.
Md. Nur Hasan, Felix Sorgenfrei, Nivedita Pan, Dibya Phuyal, Mahmoud Abdel‐Hafiez, Samir Kumar Pal, Anna Delin, Patrik Thunström, D. D. Sarma, Olle Eriksson, Debjani Karmakar   +10 more
doaj   +1 more source

Crystal Structure and Theoretical Analysis of Cs₂Ca₃(SO₄)₄

Crystals, 2022
Using the homovalent cation substitution strategy, a new sulfate, Cs2Ca3(SO4)4, was successfully prepared using the spontaneous crystallization technique.
Penglin Fang, Wenyue Tang, Yaoguo Shen, Jinquan Hong, Yongming Li, Junrong Jia   +5 more
doaj   +1 more source