GLOBAL AND LOCAL REACTIVITY DESCRIPTORS FOR PICLORAM HERBICIDE: A THEORETICAL QUANTUM STUDY by Luis H. Mendoza-Huizar

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A computational study of the chemical reactivity of isoxaflutole herbicide and its active metabolite using global and local descriptors by Mendoza-Huizar Luis H., Rios-Reyes Clara H., Zuñiga-Trejo Hector

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Molecular structural, vibrational spectra, dual descriptor, electronic transition and biological evaluations of ethyl 4‑hydroxy-3-methoxycinnamate using density functional theory by G. Bharathy, Johanan Christian Prasana, V.S. Jeba Reeda, M. Prasath, A. Manikandan

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Analysis of chemical reactivity of aminocyclopyrachlor herbicide through the Fukui function by Mendoza-Huizar Luis Humberto

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A DFT study of the chemical reactivity of thiobencarb and its oxidized derivatives in aqueous phase by Mendoza-Huizar Luis Humberto

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Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-CoV-2 by López-Orozco Wendolyne, Mendoza-Huizar Humberto Luis, Álvarez-Romero Giaan Arturo, Torres-Valencia Jesús Martín, Sanchez-Zavala Maricruz

Subjects: “…fukui function…”
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Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites by Maryam Dehestani, Sedigheh Pourestarabadi, Leila Zeidabadinejad

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Chemical and biological analysis of 4-acyloxy-3-nitrocoumarins as trypanocidal agents by Francisco Salgado, Mauricio Moncada-Basualto, Josue Pozo-Martinez, Ana Liempi, Ulrike Kemmerling, Juan-Diego Maya, Pablo Jaque, Fernanda Borges, Eugenio Uriarte, Maria J. Matos, Claudio Olea-Azar

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Analysis of the chemical reactivity of indaziflam herbicide and its metabolites through global and local reactivity descriptors by Luis Humberto Mendoza-Huizar, Clara Hilda Rios-Reyes, Giaan Arturo Álvarez-Romero, María Elena Páez-Hernández

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Siringaldehit Bazlı Yeni 2,4,6-Triarilpiridin Türevlerinin Antioksidan Aktiviteleri ve Teorik Profili by Hüseyin Akşit, Zeynep Akşit, Ahmad Badreddin Musatat, Samed Şimşek, Esra Nur Albayrak, Alparslan Atahan

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Qual o sítio de reação? Um experimento computacional by Sérgio E. Galembeck, Giovanni F. Caramori

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Quantitative Structure–Property Relationship (QSPR) Models for a Local Quantum Descriptor: Investigation of the 4- and 3-Substituted-Cinnamic Acid Esterification by Cláudio E. Rodrigues-Santos, Aurea Echevarria, Carlos M. R. Sant’Anna, Thiago B. Bitencourt, Maria G. Nascimento, Glauco F. Bauerfeldt

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Computational and electrochemical investigation for corrosion inhibition of nickel in molar sulfuric acid by dihydrazide derivatives. Part II by H. Shokry, E.M. Mabrouk

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Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2-[(1H-Benzimidazol-1-yl)-methyl]benzoic Acid by Ghazala Khanum, Arif Ali, Sadiya Shabbir, Aysha Fatima, Norah Alsaiari, Yasmeen Fatima, Musheer Ahmad, Nazia Siddiqui, Saleem Javed, Mayank Gupta

Subjects: “…Fukui function…”
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Quantum computational investigations and molecular docking studies on amentoflavone by Márcia M. Marinho, Francisco Wagner Q. Almeida-Neto, Emanuelle M. Marinho, Leonardo P. da Silva, Ramon R.P.P.B. Menezes, Ricardo P. dos Santos, Emmanuel S. Marinho, Pedro de Lima-Neto, Alice M.C. Martins

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Experimental and theoretical investigation of structure activity relationship on L-Lysine Monohydrate for antioxidant efficacy by T. Brintha, J Jeni James, M Amalanathan, P.J. Jegan Babu, M. Sony Michael Mary

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A theoretical HSAB study of the acidity of carbon acids CH3Z by Rezende Marcos C.

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Understanding Antioxidant Abilities of Dihydroxybenzenes: Local and Global Electron Transfer Properties by Priyanka Chauhan, Gururaj Kudur Jayaprakash, Isha Soni, Mamta Sharma, Juan Pablo Mojica-Sànchez, Shashanka Rajendrachari, Praveen Naik

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Structure and Stability of (CeO2)n0,±1 (n=1-3) Clusters towards the Adsorption and Co-adsorption of CO and H2O from DFT Study by Partha Pratim Churi, Nishant Biswakarma, Dikshita Dowerah, Shilpa Neog, Plaban Jyoti Sarma, Nand Kishor Gour, Ramesh Chandra Deka

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Lewis Acidity and Basicity of Mixed Chlorometallate Ionic Liquids: Investigations from Surface Analysis and Fukui Function by Ying Liu, Juanfang Wang

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