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Relevant bibliographies by topics / Quantitative structure–property relationships

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Academic literature on the topic 'Quantitative structure–property relationships'

Author: Grafiati

Published: 3 June 2025

Last updated: 31 July 2025

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Journal articles on the topic "Quantitative structure–property relationships"

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Pankratov, Alexei, and Oxana Zhelezko. "Quantitative Structure–Property Relationships for Aryldiazonia." International Journal of Molecular Sciences 3, no. 7 (2002): 822–55. http://dx.doi.org/10.3390/i3070822.

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Song, Xueqing, Alejandra Zapata, and George Eng. "Organotins and quantitative-structure activity/property relationships." Journal of Organometallic Chemistry 691, no. 8 (2006): 1756–60. http://dx.doi.org/10.1016/j.jorganchem.2005.12.003.

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Rogers, David, and A. J. Hopfinger. "Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships." Journal of Chemical Information and Modeling 34, no. 4 (1994): 854–66. http://dx.doi.org/10.1021/ci00020a020.

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Golla, Sharath, Sundar Madihally, Robert L. Robinson, and Khaled A. M. Gasem. "Quantitative structure–property relationships modeling of skin irritation." Toxicology in Vitro 23, no. 1 (2009): 176–84. http://dx.doi.org/10.1016/j.tiv.2008.10.013.

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Katritzky, Alan R., Ruslan Petrukhin, Douglas Tatham, et al. "Interpretation of Quantitative Structure−Property and −Activity Relationships." Journal of Chemical Information and Computer Sciences 41, no. 3 (2001): 679–85. http://dx.doi.org/10.1021/ci000134w.

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Dearden, J. C. "Applications of quantitative structure—property relationships to pharmaceutics." Chemometrics and Intelligent Laboratory Systems 24, no. 2 (1994): 77–87. http://dx.doi.org/10.1016/0169-7439(94)00020-4.

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Xu, Chao, Thomas M. Barchet, and Donald E. Mager. "Quantitative structure–property relationships of camptothecins in humans." Cancer Chemotherapy and Pharmacology 65, no. 2 (2009): 325–33. http://dx.doi.org/10.1007/s00280-009-1037-2.

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Pankratov, Alexei N. "Quantitative structure-property relationships in the pyridine series." Heteroatom Chemistry 13, no. 3 (2002): 229–41. http://dx.doi.org/10.1002/hc.10013.

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Dixon, Steven L., and Peter C. Jurs. "Atomic charge calculations for quantitative structure?property relationships." Journal of Computational Chemistry 13, no. 4 (1992): 492–504. http://dx.doi.org/10.1002/jcc.540130411.

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SAUNDERS, M. R., and D. J. LIVINGSTONE. "ChemInform Abstract: Electronic Structure Calculations in Quantitative Structure-Property Relationships." ChemInform 29, no. 32 (2010): no. http://dx.doi.org/10.1002/chin.199832356.

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Dissertations / Theses on the topic "Quantitative structure–property relationships"

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BIANCO, SABRINA. "Candidati profarmaci antitumorali di Pt(IV): sintesi, attività antiproliferativa e quantitative structure-property relationships." Doctoral thesis, Università del Piemonte Orientale, 2015. http://hdl.handle.net/11579/81668.

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Cypcar, Christopher Charles. "Investigation of structure-property relationships of nylon 6-co-7 and linear alkyl model amide compounds and molecular modeling quantitative structure-property relationship (QSPR) for glass temperature predictions." Aix-Marseille 3, 1997. http://www.theses.fr/1997AIX30035.

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Martínez, Brito Izacar Jesús. "Quantitative structure fate relationships for multimedia environmental analysis." Doctoral thesis, Universitat Rovira i Virgili, 2010. http://hdl.handle.net/10803/8590.

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Key physicochemical properties for a wide spectrum of chemical pollutants are unknown. This thesis analyses the prospect of assessing the environmental distribution of chemicals directly from supervised learning algorithms using molecular descriptors, rather than from multimedia environmental models (MEMs) using several physicochemical properties estimated from QSARs. Dimensionless compartmental mass ratios of 468 validation chemicals were compared, in logarithmic units, between: a) SimpleBox 3, a Level III MEM, propagating random property values within statistical distributions of widely reco

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Peng, Xiaoling. "Methods of variable selection and their applications in quantitative structure-property relationship (QSPR)." HKBU Institutional Repository, 2005. http://repository.hkbu.edu.hk/etd_ra/594.

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Wanchana, Suchada. "Quantitative structure/property relationship modeling of pharmacokinetic properties using genetic algorithm-combined partial least squares method." 京都大学 (Kyoto University), 2003. http://hdl.handle.net/2433/148610.

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Wang, Fang. "Chlorine Contribution to Quantitative Structure and Activity Relationship Models of Disinfection By-Products' Quantum Chemical Descriptors and Toxicities." FIU Digital Commons, 2009. http://digitalcommons.fiu.edu/etd/174.

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Quantitative Structure-Activity Relationship (QSAR) has been applied extensively in predicting toxicity of Disinfection By-Products (DBPs) in drinking water. Among many toxicological properties, acute and chronic toxicities of DBPs have been widely used in health risk assessment of DBPs. These toxicities are correlated with molecular properties, which are usually correlated with molecular descriptors. The primary goals of this thesis are: 1) to investigate the effects of molecular descriptors (e.g., chlorine number) on molecular properties such as energy of the lowest unoccupied molecular orbi

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Mlynarczyk, Paul John. "The nature and determination of the dynamic glass transition temperature in polymeric liquids." Kansas State University, 2014. http://hdl.handle.net/2097/17782.

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Master of Science<br>Department of Chemical Engineering<br>Jennifer L. Anthony<br>A polymer has drastically different physical properties above versus below some characteristic temperature. For this reason, the precise identification of this glass transition temperature, T[subscript]g, is critical in evaluating product feasibility for a given application. The objective of this report is to review the behavior of polymers near their T[subscript]g and assess the capability of predicting T[subscript]g using theoretical and empirical models. It was determined that all polymers begin to undergo st

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Santos, Victor Hugo Jacks Mendes dos. "Uma perspectiva da modelagem QSPR para triagem/desenho de catalisadores para a s?ntese de carbonatos oleoqu?micos." Pontif?cia Universidade Cat?lica do Rio Grande do Sul, 2018. http://tede2.pucrs.br/tede2/handle/tede/8260.

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Submitted by PPG Engenharia e Tecnologia de Materiais (engenharia.pg.materiais@pucrs.br) on 2018-08-27T20:28:46Z No. of bitstreams: 1 Uma perspectiva da modelagem QSPR para triagem-desenho de catalisadores para a s?ntese de carbona.pdf: 5038129 bytes, checksum: cd9bae4ba9eacd711c360bc304996732 (MD5)<br>Approved for entry into archive by Sheila Dias (sheila.dias@pucrs.br) on 2018-08-28T12:42:24Z (GMT) No. of bitstreams: 1 Uma perspectiva da modelagem QSPR para triagem-desenho de catalisadores para a s?ntese de carbona.pdf: 5038129 bytes, checksum: cd9bae4ba9eacd711c360bc304996732 (MD5)<br>Made

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Bendjama, Zoubida. "Extraction d'acétate d'éthyle de solutions aqueuses par pervaporation à travers des membranes en polydimethylsiloxane comportant divers degrés de réticulation." Vandoeuvre-les-Nancy, INPL, 1993. http://www.theses.fr/1993INPL030N.

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Parmi les domaines d'investigation concernant la pervaporation, nous avons choisi d'étudier l'extraction de substances organiques volatiles de milieux aqueux à travers un matériau polymère: le polydimethylsiloxane (PDMS). Le transfert pervaporatif d'un composé-type, l'acétate d'éthyle, a été modélisé. Le modèle établi permet la caractérisation des systèmes considérés à partir d'une seule opération de pervaporation. L'élaboration d'élastomères (PDMS), et la détermination de leurs propriétés physiques et mécaniques, nous ont permis de montrer que la dureté, le module d'élasticité, la température

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Garramone, Samantha. "Structure-property relationships in angioplasty balloons." Link to electronic thesis, 2001. http://www.wpi.edu/Pubs/ETD/Available/etd-0430101-122300/.

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Books on the topic "Quantitative structure–property relationships"

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Reinhard, Laue, Meringer Markus, Rücker Christoph, and Schymanski Emma 1980-, eds. Mathematical chemistry and chemoinformatics: Structure generation, elucidation, and quantitative structure-property relationships. de Gruyter, 2014.

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Kaliszan, Roman. Quantitative structure-chromatographic retention relationships. Wiley, 1987.

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L, Walter John, King Alexander H. 1954-, Tangri Kris, and ASM International, eds. Structure & property relationships for interfaces. ASM International, 1991.

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Ibhadon, Alex Omo. Property-Structure relationships in isotactic polypropylene. University ofBirmingham, 1989.

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Hanif, A. Structure/property relationships in nucleated polypropylene. UMIST, 1993.

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Dhaliwal, A. K. Structure-property relationships in silicone elastomers. UMIST, 1996.

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International Workshop on Quantitative Structure-Activity Relationships in Environmental Sciences (7th 1996 Elsinore, Denmark). Quantitative structure-activity relationships in environmental sciences, VII. SETAC Press, 1997.

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McHargue, Carl J. Structure-Property Relationships in Surface-Modified Ceramics. Springer Netherlands, 1989.

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Williams, Cyril L. Structure-Property Relationships under Extreme Dynamic Environments. Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-031-79725-5.

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McHargue, Carl J., Ram Kossowsky, and Wolfgang O. Hofer, eds. Structure-Property Relationships in Surface-Modified Ceramics. Springer Netherlands, 1989. http://dx.doi.org/10.1007/978-94-009-0983-0.

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Book chapters on the topic "Quantitative structure–property relationships"

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Jurs, Peter C. "Quantitative Structure-Property Relationships." In Handbook of Chemoinformatics. Wiley-VCH Verlag GmbH, 2008. http://dx.doi.org/10.1002/9783527618279.ch41c.

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Ruby-Figueroa, René. "Quantitative Structure-Property Relationships (QSPR)." In Encyclopedia of Membranes. Springer Berlin Heidelberg, 2016. http://dx.doi.org/10.1007/978-3-662-44324-8_2001.

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Ruby-Figueroa, René. "Quantitative Structure-Property Relationships (QSPR)." In Encyclopedia of Membranes. Springer Berlin Heidelberg, 2015. http://dx.doi.org/10.1007/978-3-642-40872-4_2001-1.

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Kubinyi, Hugo. "Current Problems in Quantitative Structure Activity Relationships." In Physical Property Prediction in Organic Chemistry. Springer Berlin Heidelberg, 1988. http://dx.doi.org/10.1007/978-3-642-74140-1_17.

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Fioressi, Silvina E., Daniel E. Bacelo, and Pablo R. Duchowicz. "Quantitative Structure–Property Relationships (QSPR) for Materials Science." In Challenges and Advances in Computational Chemistry and Physics. Springer Nature Switzerland, 2025. https://doi.org/10.1007/978-3-031-78736-2_4.

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Eriksson, Lennart, and Joop L. M. Hermens. "A Multivariate Approach to Quantitative Structure-Activity and Structure-Property Relationships." In The Handbook of Environmental Chemistry. Springer Berlin Heidelberg, 1995. http://dx.doi.org/10.1007/978-3-540-49150-7_5.

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Clark, Robert D., and Pankaj R. Daga. "Building a Quantitative Structure-Property Relationship (QSPR) Model." In Methods in Molecular Biology. Springer New York, 2019. http://dx.doi.org/10.1007/978-1-4939-9089-4_8.

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Behera, Swayam Aryam, P. Kali Krishna, and P. Ganga Raju Achary. "Quantitative Structure–Property Relationships (QSPR) and Machine Learning (ML) Models for Materials Science." In Challenges and Advances in Computational Chemistry and Physics. Springer Nature Switzerland, 2025. https://doi.org/10.1007/978-3-031-78736-2_5.

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Wadhwa, Pankaj, and Amit Mittal. "Quantitative Structure-Property Relationship (QSPR) Modeling Applications in Formulation Development." In Computer Aided Pharmaceutics and Drug Delivery. Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-16-5180-9_17.

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Vaes, Wouter H. J., Eñaut Urrestarazu Ramos, Henk J. M. Verhaar, Christopher J. Cramer, and Joop L. M. Hermens. "Understanding and Estimating Membrane/Water Partition Coefficients: Approaches to Derive Quantitative Structure Property Relationships." In Molecular Modeling and Prediction of Bioactivity. Springer US, 2000. http://dx.doi.org/10.1007/978-1-4615-4141-7_29.

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Conference papers on the topic "Quantitative structure–property relationships"

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Yakimov, B. P., A. A. Rubekina, L. S. Urusova, and E. A. Shirshin. "Discovery of novel fluorophores in the human organism with quantitative structure-property relationship approach." In 2024 International Conference Laser Optics (ICLO). IEEE, 2024. http://dx.doi.org/10.1109/iclo59702.2024.10624249.

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Blasco, Eva, Clara Vazquez-Martel, and Christoph A. Spiegel. "Unraveling structure-process-property relationships of 3D/4D two-photon laser printed polymer microstructures." In Advanced Fabrication Technologies for Micro/Nano Optics and Photonics XVIII, edited by Eva Blasco, Debashis Chanda, and Christophe Moser. SPIE, 2025. https://doi.org/10.1117/12.3045717.

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Zhanga, Wei, Yiyu Wanga, Yanli Wanga, et al. "An Engineering Approach for Weld Creep Lifetime Assessment Based on Local Property Measurement." In AM-EPRI 2024. ASM International, 2024. http://dx.doi.org/10.31399/asm.cp.am-epri-2024p1320.

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Abstract The localized creep failure in the heat-affected zone (HAZ) of Grade 91 steel weldments has been identified as one of the most important factors causing significantly shortened service lifetime and structural integrity issues of welded components in advanced fossil and nuclear power plants. To conduct a reliable creep lifetime assessment, a new engineering assessment approach has been developed by incorporating the experimentally determined local properties of the heterogeneous HAZ. By creep testing a purposely simulated HAZ specimen with in situ digital image correlation (DIC) techni

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Cheung, Mars, Stephen Johnson, David Hecht, and Gary B. Fogel. "Quantitative structure-property relationships for drug solubility prediction using evolved neural networks." In 2008 IEEE Congress on Evolutionary Computation (CEC). IEEE, 2008. http://dx.doi.org/10.1109/cec.2008.4630870.

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Oukhemanou, F., A. Maldonado, P. Moreau, and B. Creton. "Application of Quantitative Structure-property Relationship (QSPR) Method for Chemical EOR." In IOR 2013 - 17th European Symposium on Improved Oil Recovery. EAGE Publications BV, 2013. http://dx.doi.org/10.3997/2214-4609.20142620.

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Shi, X. D., L. Y. Li, J. L. Li, et al. "Reductive Debronimation Pathway and Quantitative Structure Property Relationship Models for Polybrominated Diphenyl Ethers." In The 2015 International Conference on Software Engineering and Information Technology (SEIT2015). WORLD SCIENTIFIC, 2015. http://dx.doi.org/10.1142/9789814740104_0035.

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Moreau, Patrick, Fanny Oukhemanou, Ana Maldonado, and Benoit Creton. "Application of Quantitative Structure-Property Relationship (QSPR) Method for Chemical EOR Surfactant Selection." In SPE International Symposium on Oilfield Chemistry. Society of Petroleum Engineers, 2013. http://dx.doi.org/10.2118/164091-ms.

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Atescan, Yagmur, Ricardo Braga Nogueira Branco, Kohei Oyama, Anna Madra, and Namiko Yamamoto. "Quantitative structure-property relationship study of 1D-aligned soft magnetic nanocomposites for fast actuation." In AIAA Scitech 2021 Forum. American Institute of Aeronautics and Astronautics, 2021. http://dx.doi.org/10.2514/6.2021-0539.

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Li, Hui, Yinghua Lu, Ting Gao, Hongzhi Li, and Lihong Hu. "Generalized Regression Neural Network Based Quantitative Structure-Property Relationship for the Prediction of Absorption Energy." In 2012 National Conference on Information Technology and Computer Science. Atlantis Press, 2012. http://dx.doi.org/10.2991/citcs.2012.123.

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Rojas, Cristian, Christian D. Alcívar León, Elizabeth Contreras Aguilar, Paola V. Mazón Ayala, and Doménica Muñoz. "Quantitative Structure–Property Relationship for the Retention Index of Volatile and Semi-Volatile Compounds of Coffee." In ECSOC-25. MDPI, 2021. http://dx.doi.org/10.3390/ecsoc-25-11731.

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Reports on the topic "Quantitative structure–property relationships"

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Morrill, Jason A., Robert E. Jensen, Phillip H. Madison, and Cary F. Chabalowski. Prediction of the Formulation Dependence of the Glass Transition Temperature for Amine-Epoxy Copolymers Using a Quantitative Structure-Property Relationship Based on the AM1 Method. Defense Technical Information Center, 2004. http://dx.doi.org/10.21236/ada420986.

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Barwoum, M. W., L. Farber, and I. Levin. Structure Property Relationships in Ti3SiC2. Defense Technical Information Center, 1999. http://dx.doi.org/10.21236/ada372428.

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Turner, J. E. (Quantitative structure-activity relationships in environmental toxicology). Office of Scientific and Technical Information (OSTI), 1990. http://dx.doi.org/10.2172/6613721.

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Douglas, Elliot P. Structure Property Relationships in Liquid Crystalline Thermosets. Defense Technical Information Center, 2003. http://dx.doi.org/10.21236/ada429215.

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Hidalgo-Hernandez, Ruth G., Paul G. Allison, Brett A. Williams, Luis A. de Bejar, W. S. Hart, and Jason Morson. Structure-Property Relationships of Steel Cylindrical Shells. Defense Technical Information Center, 2012. http://dx.doi.org/10.21236/ada559001.

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Han, M. K. Rare-earth transition-metal intermetallics: Structure-bonding-property relationships. Office of Scientific and Technical Information (OSTI), 2006. http://dx.doi.org/10.2172/882892.

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Han, Mi-Kyung. Rare-Earth Transition-Metal Intermetallics: Structure-bonding-Property Relationships. Office of Scientific and Technical Information (OSTI), 2006. http://dx.doi.org/10.2172/888946.

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Huebner, W., D. M. Reed, and H. U. Anderson. Structure{leftrightarrow}property relationships in solid oxide fuel cells. Office of Scientific and Technical Information (OSTI), 1996. http://dx.doi.org/10.2172/460199.

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Vogt, Thomas. Structure-Composition-Property Relationships of Complex Bismuth Oxide Based Photocatalysts. Office of Scientific and Technical Information (OSTI), 2014. http://dx.doi.org/10.2172/1171182.

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Abhiraman, Agaram S. Precursor Structure - Fiber Property Relationships in Polyacrylonitrile- Based Carbon Fibers. Defense Technical Information Center, 1992. http://dx.doi.org/10.21236/ada249888.

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