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Research article

First published 2014-2

Theoretical study of Schiff base compounds as antiwear lubricant additives: A quantum chemical calculation approach

Rashmi B Rastogi, Vinay Jaiswal, Jiya L Maurya

Proceedings of the Institution of Mechanical Engineers,Part J: Journal of Engineering Tribology

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Review article

First published 2021-7

Computational studies of the thermodynamic properties,and global and reactivity descriptors of fluorescein dye derivatives in acetonitrile using density functional theory

Juma Mzume Juma, Said AH Vuai

Journal of Chemical Research

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Research article

First published 2015-12

Bonding and Spectral Character of Cr Doped Cdte,Cdse and Cds Nano-Clusters

Shuhong Xu, Jinhua Du, Chunlei Wang [...]

Journal of Chemical Research

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Research article

First published 2014-9

1,3-Dipolar Cycloaddition Reactions between Ethyl Diazoacetate and Substituted Alkynes: A Density Functional Theory Study

Javad Tajabadi, Mehdi Bakavoli, Mostafa Gholizadeh [...]

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2007-5

Theoretical study of pure (Si n ) and doped silicon (AlSi n-1 and PSi n-1 ) clusters (n=2–13) using ab initio molecular orbital theory

Sandeep Nigam, S.K. Kulshreshtha, Chiranjib Majumder

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2020-1

Synthesis and properties of bay unilaterally extended and mono-substituted perylene diimides

Fengxia Zhang, Xianqiang Huang, Xiaofeng Wei [...]

Journal of Chemical Research

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Research article

First published 2020-3

Tuning the optoelectronic properties of oligothiophenes for solar cell applications by varying the number of cyano and fluoro substituents for solar cell applications: A theoretical study

Francisco C. Franco

Journal of Chemical Research

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Research article

First published 2016-2

Synthesis and characterization of thermally stable polyimides with a pendent phenothiazine unit based on new diamine 10-(3,5-diaminobenzoyl)phenothiazine

Ravindra V. Ghorpade, Asmita K. Thorave, C. R. Rajan [...]

High Performance Polymers

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Research article

First published 2022-12-20

Photosensitization of fucoxanthin-graphene complexes: A computational approach

Afsoon Saedi, Ali Mashinchian Moradi, Salimeh Kimiagar [...]

Main Group Chemistry

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Research article

First published 2022-09-20

Double chelation of Iron through dimer formation of favipiravir: Density functional theory analysis

Mohammad Javed Ansari, Saade Abdalkareem Jasim, Azher M. Abed [...]

Main Group Chemistry

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