Relevant bibliographies by topics / QSAR studies

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'QSAR studies'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "QSAR studies"

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Turacı, Tufan, and Rafet Durgut. "On eccentricity-based topological indices of line and para-line graphs of some convex polytopes." Journal of Information and Optimization Sciences 44, no. 7 (2023): 1303–26. http://dx.doi.org/10.47974/jios-1217.

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Graph theory has been studied different areas such as mathematics, information and chemistry sciences. It is about descriptors in quantitative structure property relationship (QSPR) and quantitative structure activity relationship (QSAR) studies in the chemical network. Let G = (V(G), E(G)) be a graph without directed and multiple edges and without loops. A lot of topological indices have been defined for QSPR/QSAR studies. There are several types of these indices such as degree-based indices, eccentricity-based indices, and so on. The eccentricity-based topological indices are very important
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Zhang, Xiujun, H. G. Govardhana Reddy, Arcot Usha, M. C. Shanmukha, Mohammad Reza Farahani, and Mehdi Alaeiyan. "A study on anti-malaria drugs using degree-based topological indices through QSPR analysis." Mathematical Biosciences and Engineering 20, no. 2 (2022): 3594–609. http://dx.doi.org/10.3934/mbe.2023167.

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<abstract> <p>The use of topological descriptors is the key method, regardless of great advances taking place in the field of drug design. Descriptors portray the chemical characteristic of a molecule in numerical form, that is used for QSAR/QSPR models. The numerical values related with chemical constitutions that correlates the chemical structure with the physical properties referto topological indices. The study of chemical structure with chemical reactivity or biological activity is termed as quantitative structure activity relationship, in which topological index play a signif
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Sizochenko, Natalia, and Jerzy Leszczynski. "Review of Current and Emerging Approaches for Quantitative Nanostructure-Activity Relationship Modeling." Journal of Nanotoxicology and Nanomedicine 1, no. 1 (2016): 1–16. http://dx.doi.org/10.4018/jnn.2016010101.

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Quantitative structure-activity/property relationships (QSAR/QSPR) approaches that have been applied with success in a number of studies are currently used as indispensable tools in the computational analysis of nanomaterials. Evolution of nano-QSAR methodology to the ranks of novel field of knowledge has resulted in the development of new so-called “nano-descriptors” and extension of the statistical approaches domain. This brief review focuses on the critical analysis of advantages and disadvantages of existing methods of nanoparticles' representation and their analysis in framework of struct
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Karelson, Mati, Victor S. Lobanov, and Alan R. Katritzky. "Quantum-Chemical Descriptors in QSAR/QSPR Studies." Chemical Reviews 96, no. 3 (1996): 1027–44. http://dx.doi.org/10.1021/cr950202r.

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Estrada, Ernesto, and Enrique Molina. "3D Connectivity Indices in QSPR/QSAR Studies." Journal of Chemical Information and Computer Sciences 41, no. 3 (2001): 791–97. http://dx.doi.org/10.1021/ci000156i.

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Lu, Chunhui, Weimin Guo, Xiaofang Hu, Yang Wang, and Chunsheng Yin. "A Lu index for QSAR/QSPR studies." Chemical Physics Letters 417, no. 1-3 (2006): 11–15. http://dx.doi.org/10.1016/j.cplett.2005.09.051.

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Sosnin, S. B., E. V. Radchenko, V. A. Palyulin, and N. S. Zefirov. "Generalized fragmental approach in QSAR/QSPR studies." Doklady Chemistry 463, no. 1 (2015): 185–88. http://dx.doi.org/10.1134/s0012500815070071.

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Sarkar, Bikash Kumar. "DFT Based QSAR Studies of Phenyl Triazolinones of Protoporphyrinogen Oxidase Inhibitors." Asian Journal of Organic & Medicinal Chemistry 5, no. 4 (2020): 307–11. http://dx.doi.org/10.14233/ajomc.2020.ajomc-p280.

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The quantitative structure activity relationships (QSARs) have been investigated on a series of substituted phenyl triazolinones having protoporphyrinogen oxidase (PPO) inhibition activities. The density functional theory (DFT) method is applied to calculate the quantum chemical descriptors. The derived QSAR model is based on three molecular descriptors namely highest occupied molecular orbital (HOMO) energy, electrophilic group frontier electron density (Fg E) and nucleus independent chemical shift (NICS). The best QSAR model has a square correlation coefficient r2 =0.886 and cross-validated
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Duchowicz, Pablo, and Eduardo Castro. "Partial Order Theory Applied to QSPR-QSAR Studies." Combinatorial Chemistry & High Throughput Screening 11, no. 10 (2008): 783–93. http://dx.doi.org/10.2174/138620708786734316.

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Liu, Peixun, and Wei Long. "Current Mathematical Methods Used in QSAR/QSPR Studies." International Journal of Molecular Sciences 10, no. 5 (2009): 1978–98. http://dx.doi.org/10.3390/ijms10051978.

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Dissertations / Theses on the topic "QSAR studies"

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Al-Fahemi, Jabir Hamad. "Momentum-space descriptors for QSPR and QSAR studies." Thesis, University of Liverpool, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.439465.

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Brust, Kristin. "Toxicity of aliphatic amines on the embryos of zebrafish Danio rerio - experimental studies and QSAR: experimental studies and QSAR." Doctoral thesis, Technische Universität Dresden, 2001. https://tud.qucosa.de/id/qucosa%3A24160.

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The toxicity of 36 aliphatic amines on the embryos of the zebrafish Danio rerio were investigated. The DarT (Danio rerio Toxicity assay) was used to determine the lethal concentrations within a 48 h static acute toxicity test. A QSAR (Quantitative Structure-Activity Relationship) was performed using the LC50 values and molecular descriptors such as lipophilicity, maximum positive charge on hydrogen atom and the effective diameter of the molecule. In general, the toxicity of primary and secondary amines could be described by the lipophilicity as descriptor. The toxicity of the tertiary amines t
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Hodges, Geoffrey. "QSAR studies of surfactant toxicity to Daphnia magna." Thesis, Liverpool John Moores University, 1997. http://researchonline.ljmu.ac.uk/4910/.

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The inherent nature of surfactants to aggregate at surfaces makes measurement of log P (octanoll water partition coefficient) for these substances extremely difficult. It is possible, however, to calculate a log P descriptor based on the method described by Hansch and Leo (1979). Work presented in this thesis describes the study of the acute toxicity of sulphonated esters (FAES) of general formula R-CH(S03"Na +)-C02-R' to Daphnia magna. Due to structural similarities of this class of anionic surfactant to linear alkylbenzene sulphonate (LAS), it was considered that the log P based QSAR origina
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Hoare, Neil Edward. "The use of molecular dynamics simulations in QSAR studies of pyrethoid insecticides." Thesis, University of Portsmouth, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.261231.

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Davies, Joanna. "Synthesis of zwitterionic compounds for aquatic toxicity testing for QSAR correlation studies." Thesis, Swansea University, 2003. https://cronfa.swan.ac.uk/Record/cronfa42651.

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22 zwitterionic compounds (10 short-chain surfactants; 12 non-surfactants) were synthesised obeying the general formula R-N+(CH3)2(CH2)nSO3', where n = 2 to 4, by reacting the corresponding N, N-dimethylamines with either sodium-2-chloroethane sulfonate (n = 2), 1, 3- propanesulfonate (n = 3) or 1,4-butanesulfonate (n = 4). The R group varied from a C6 to C12 alkyl chain, to a phenylalkyl unit bearing a Cl to C4 chain and finally to a phenylpropyl unit with a C4 to C6 para-substituted alkyl group. Octanol/water partition coefficients of the 22 sulfobetaines were determined by a conventional st
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Brust, Kristin. "Toxicity of aliphatic amines on the embryos of zebrafish Danio rerio - experimental studies and QSAR." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2002. http://nbn-resolving.de/urn:nbn:de:swb:14-1028881472250-54161.

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The toxicity of 36 aliphatic amines on the embryos of the zebrafish Danio rerio were investigated. The DarT (Danio rerio Toxicity assay) was used to determine the lethal concentrations within a 48 h static acute toxicity test. A QSAR (Quantitative Structure-Activity Relationship) was performed using the LC50 values and molecular descriptors such as lipophilicity, maximum positive charge on hydrogen atom and the effective diameter of the molecule. In general, the toxicity of primary and secondary amines could be described by the lipophilicity as descriptor. The toxicity of the tertiary amines t
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Wellsow, Julia. "Serotonin transporter ligands - CoMFA and CoMSIA studies for the prediction of new radiotracers." [S.l. : s.n.], 2002. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB10405646.

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COLUCCIA, Antonio. "Indolyl Aryl Sulfones, HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors: Docking and 3-D QSAR studies." Doctoral thesis, La Sapienza, 2008. http://hdl.handle.net/11573/917519.

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Ribeiro, Taisa Pereira Piacentini. "Estudo teórico (modelagem molecular e QSAR) de compostos quinolínicos com atividade herbicida." Universidade Estadual do Oeste do Paraná, 2017. http://tede.unioeste.br/handle/tede/2964.

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FAN, WEIGUO. "USING MOLECULAR SIMILARITY ANALYSIS FOR STRUCTURE-ACTIVITY RELATIONSHIP STUDIES." Kent State University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=kent1353964351.

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Books on the topic "QSAR studies"

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V, Diudea Mircea, ed. QSPR/QSAR studies by molecular descriptors. Nova Science Publishers, 2001.

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Puzyn, Tomasz, Jerzy Leszczynski, and Mark T. Cronin, eds. Recent Advances in QSAR Studies. Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-1-4020-9783-6.

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Prakash, Gupta Satya, and Bahal R, eds. QSAR and molecular modeling studies in heterocyclic drugs. Springer-Verlag, 2006.

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Gupta, Satya Prakash, ed. QSAR and Molecular Modeling Studies in Heterocyclic Drugs I. Springer-Verlag, 2006. http://dx.doi.org/10.1007/11577737.

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Gupta, Satya Prakash, ed. QSAR and Molecular Modeling Studies in Heterocyclic Drugs II. Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/11731825.

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Hoare, Neil Edward. The use of molecular dynamics simulations in QSAR studies of pyrethroid insecticides. University of Portsmouth, School of Biological Sciences, 1995.

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Petersson, Carl. Structural studies of some o-specific Hafnia alvei lipopolysaccharides and 3-D QSPR studies of saccharides. Swedish University of Agricultural Sciences, 1997.

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Diudea, Mircea V. QSPR / QSAR Studies by Molecular Descriptors. Nova Science Publishers, 2001.

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Cronin, Mark T., Jerzy Leszczynski, and Tomasz Puzyn. Recent Advances in QSAR Studies: Methods and Applications. Springer Netherlands, 2012.

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Cronin, Mark T., Jerzy Leszczynski, and Tomasz Puzyn. Recent Advances in QSAR Studies: Methods and Applications. Springer London, Limited, 2010.

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Book chapters on the topic "QSAR studies"

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Banerjee, Suvankar, Sandip Kumar Baidya, Nilanjan Adhikari, and Tarun Jha. "3D-QSAR Studies." In Modeling Inhibitors of Matrix Metalloproteinases. CRC Press, 2023. http://dx.doi.org/10.1201/9781003303282-3.

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Das, Sanjib, Sk Abdul Amin, Shovanlal Gayen, and Tarun Jha. "2D-QSAR Studies." In Modeling Inhibitors of Matrix Metalloproteinases. CRC Press, 2023. http://dx.doi.org/10.1201/9781003303282-2.

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Khatri, Naveen, Harish Dureja, and A. K. Madan. "Pendentancy-Based Molecular Descriptors for QSAR/QSPR Studies." In New Frontiers in Nanochemistry. Apple Academic Press, 2020. http://dx.doi.org/10.1201/9780429022951-22.

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Drew, M. G. B., N. R. Price, and H. J. Wood. "Qsar Studies of Environmental Estrogens." In Molecular Modeling and Prediction of Bioactivity. Springer US, 2000. http://dx.doi.org/10.1007/978-1-4615-4141-7_42.

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Dhail, Seema, Tanmoy Chakrborty, and Lalita Ledwani. "A Survey of QSAR Studies." In Research Methodology in Chemical Sciences. Apple Academic Press, 2017. http://dx.doi.org/10.1201/9781315366616-16.

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Mercader, Andrew G., and Eduardo A. Castro. "Partial-Order Ranking and Linear Modeling: Their Use in Predictive QSAR/QSPR Studies." In Statistical Modelling of Molecular Descriptors in QSAR/QSPR. Wiley-VCH Verlag GmbH & Co. KGaA, 2012. http://dx.doi.org/10.1002/9783527645121.ch5.

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Laughlin, Roy B. "Quantitative Structure-Activity Studies of Di-and Triorganotin Compounds." In QSAR in Environmental Toxicology - II. Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3937-0_15.

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Gombar, Vijay K. "Quantitative Structure-Activity Relationship Studies: Acute Toxicity of Environmental Contaminants." In QSAR in Environmental Toxicology - II. Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3937-0_11.

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Micheli, Alessio, Filippo Portera, and Alessandro Sperduti. "QSAR/QSPR Studies by Kernel Machines, Recursive Neural Networks and Their Integration." In Neural Nets. Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/978-3-540-45216-4_35.

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Nantasenamat, Chanin, Apilak Worachartcheewan, Saksiri Jamsak, et al. "AutoWeka: Toward an Automated Data Mining Software for QSAR and QSPR Studies." In Methods in Molecular Biology. Springer New York, 2014. http://dx.doi.org/10.1007/978-1-4939-2239-0_8.

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Conference papers on the topic "QSAR studies"

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Agarwal, Abhishek, Pradeep Rathore, Vinay Jain, and Beena Rai. "In-silico Model for Predicting the Corrosion Inhibition Efficiency of Steel Inhibitors." In CORROSION 2019. NACE International, 2019. https://doi.org/10.5006/c2019-13329.

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Abstract Quantitative Structure-Activity Relationships (QSAR) based models have been widely used for predicting corrosion inhibition performance of metals. However, one of the major limitations in these studies is that the authors have restricted themselves to use only a single class of molecules having similar molecular structure. In this study, a computational end-to-end framework was developed to investigate the properties of organic corrosion inhibitors which are responsible for inhibition of steel in acidic solution. The framework consists of modules like data preprocessing, descriptor se
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Bendiksen, B., and J. S. Gill. "Molecular Modeling in Scale Control - An Experimental Verification and ITS Limitations." In CORROSION 1996. NACE International, 1996. https://doi.org/10.5006/c1996-96164.

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Abstract This work centers on the use of molecular modeling to study scale inhibition of alkaline earth scales such as calcium carbonate and calcium sulfate. The molecular modeling studies have shown the interaction of phosphonates with varied crystal faces of the scales. The software makes it possible to visualize the important crystal faces and match the geometry of the inhibitor to the crystal planes that determine the morphology of the resulting solid. Molecular Dynamics (MD) calculations can reveal specific interactions of inhibitors with scale surfaces. Quantitative Structure Activity Re
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Skvortsova, M. I., I. I. Baskin, V. A. Palyulin, O. L. Slovokhotova, and N. S. Zefirov. "Structural design inverse problems for topological indices in QSAR/QSPR studies." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47751.

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Hou, Zhaoyan, Yuhong Xiang, Yanbo Wei, Caihong Zhao, and Zhuoyong Zhang. "3D-QSAR and 3D-QSSR studies on a series of HDAC2 inhibitors using Topomer CoMFA." In 2011 4th International Conference on Biomedical Engineering and Informatics (BMEI). IEEE, 2011. http://dx.doi.org/10.1109/bmei.2011.6098655.

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Lv, Xin-Qi, and Yun-Tao Zhang. "QSAR Studies on Toxicity of Organic Compounds to Chlorella vulgaris." In 2010 Second WRI Global Congress on Intelligent Systems (GCIS 2010). IEEE, 2010. http://dx.doi.org/10.1109/gcis.2010.29.

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Baskin, Igor, and Nelli Zhokhova. "Descriptors Based on Continuous Indicator Fields for 3D-QSAR Studies." In MOL2NET 2016, International Conference on Multidisciplinary Sciences, 2nd edition. MDPI, 2017. http://dx.doi.org/10.3390/mol2net-02-03854.

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Das, Nilima R., P. Ganga Raju Achary, and S. C. Rai. "QSAR and Molecular Docking Studies for the Inhibition of MAPK Interacting Kinase." In 2021 19th OITS International Conference on Information Technology (OCIT). IEEE, 2021. http://dx.doi.org/10.1109/ocit53463.2021.00025.

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Zhang, Zhuoyong, Yuhong Xiang, and Liying An. "QSAR studies of hallucinogenic phenylalkylamines by using neural network and support vector machine approaches." In 2010 Sixth International Conference on Natural Computation (ICNC). IEEE, 2010. http://dx.doi.org/10.1109/icnc.2010.5584434.

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Le-Quy, Dat, Thuy Le Thi, and Toan Dao-Huy. "Computer aided drug design: Pharmacophore, QSAR and docking studies for novel anti-inflammatory natural compounds." In 2023 1st International Conference on Health Science and Technology (ICHST). IEEE, 2023. http://dx.doi.org/10.1109/ichst59286.2023.10565329.

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Marrero-Ponce, Yovani, Gerardo Casañola-Martín, Mahmud Khan, et al. "Bond-Based 2D Quadratic Fingerprints in QSAR Studies. Virtual and In Vitro Tyrosinase Inhibitory Activity Elucidation." In The 12th International Electronic Conference on Synthetic Organic Chemistry. MDPI, 2008. http://dx.doi.org/10.3390/ecsoc-12-01278.

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Reports on the topic "QSAR studies"

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Ruangpornvisuti, Vithaya. A Study of conformational equilibrium of semicarbazone derivatives and their complexes with cations : research report. Chulalongkorn University, 2006. https://doi.org/10.58837/chula.res.2006.36.

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The structure optimizations of picolinaldehyde N-oxide thiosemicarbazone (Hpiotsc), 2-benzoylpyridine semicarbazone (H2BzPS), their imino tautomers and their complexes with Ni(II), Cu(II) and Zn(II) were carried out using DFT calculations at the B3LYP/LANL2DZ level of theory. Thermodynamic properties of tautomerizations of Hpiotsc and H2BzPS and complexations of their complexes derived from the frequency calculations at the same level were obtained. The B3LYP/LANL2DZ-optimized geometry parameters for the complexes of [[Ni(Hpiotsc)[subscript 2]][superscript 2+]], [Cu(Hpiotsc).Cl[subscript 2]] a
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