研究论文
The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives
Cinthia Ramírez-Martínez, Luis Ángel Zárate-Hernández, Rosa L. Camacho-Mendoza, Simplicio González–Montiel, Amilcar Meneses‐Viveros, Julián Cruz‐Borbolla
Universidad Autónoma del Estado de Hidalgo Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional
来源Computational and Theoretical Chemistry
年份2023
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计算机 / AIComputational Drug Discovery Methods
Free Radicals and Antioxidants · Cholinesterase and Neurodegenerative Diseases
参考文献 67
Perspectives on the Density Functional Theory of Chemical Reactivity
被引 291José L. Gázquez · LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Científicas) · 2008
Predicting aquatic toxicities of benzene derivatives in multiple test species using local, global and interspecies QSTR modeling approaches
被引 19Shikha Gupta, Nikita Basant, Kunwar P. Singh · RSC Advances · 2015
QSAR models based on quantum topological molecular similarity
被引 64Paul L. A. Popelier, Paul J. Smith · European Journal of Medicinal Chemistry · 2006
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引用本文 40
Applications of conceptual density functional theory in reference to quantitative structure–activity / property relationship
被引 44Pooja Sharma, Prabhat Ranjan, Tanmoy Chakraborty · Molecular Physics · 2024
On the analyses of graphene oxide/polypyrrole/zinc oxide nanocomposites
被引 13Asmaa Ibrahim, Hanan Elhaes, Nada A Khaled · Scientific Reports · 2025
Theoretical interpretation of electron delocalization potential of the substituent in o-hydroxynaphthalidene-p-substituted anilines for prospective molecular electronics applications
被引 12Supriya Priyambada Biswal, Prabhudatta Hota, Manas Ranjan Dash · Discover Molecules · 2024
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