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3 articles related to "B3lyp Functional"

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Articles

Original Research

Published on 24 Aug 2017

Corrosion Study of Mild Steel in Aqueous Sulfuric Acid Solution Using 4-Methyl-4H-1,2,4-Triazole-3-Thiol and 2-Mercaptonicotinic Acid—An Experimental and Theoretical Study

in Theoretical and Computational Chemistry

Valbonë V. Mehmeti
Avni R. Berisha

Frontiers in Chemistry

doi 10.3389/fchem.2017.00061

22,070 views
80 citations

Original Research

Published on 15 Feb 2022

Molecular Structural, Hydrogen Bonding Interactions, and Chemical Reactivity Studies of Ezetimibe-L-Proline Cocrystal Using Spectroscopic and Quantum Chemical Approach

in Theoretical and Computational Chemistry

Preeti Prajapati
Jaya Pandey
Poonam Tandon
Kirti Sinha
Manishkumar R. Shimpi

Frontiers in Chemistry

doi 10.3389/fchem.2022.848014

7,773 views
20 citations

Original Research

Published on 26 Sep 2022

Facile synthesis, crystal structure, biological evaluation, and molecular modeling studies of N-((4-acetyl phenyl) carbamothioyl) pivalamide as the multitarget-directed ligand

in Supramolecular Chemistry

Aamer Saeed
Syeda Abida Ejaz
Aqsa Khalid
Pervaiz Ali Channar
Mubashir Aziz
Tanveer A. Wani
Seema Zargar
Sidra Hassan
Hammad Ismail
Dania Khalid

Frontiers in Chemistry

doi 10.3389/fchem.2022.992701

5,191 views
4 citations