Search Result "B3LYP."


Research Article

Molecularly Imprinted Polymer and Computational Study of (E)-4-(2- cyano-3-(dimethylamino)acryloyl)benzoic Acid from Poly(ethylene terephthalate) Plastic Waste

Journal: Current Analytical Chemistry
Volume: 16 Issue: 2 Year: 2020 Page: 119-137
Author(s): Asmaa M. Fahim,Bartłomiej Wasiniak,Jerzy P. Łukaszewicz

Research Article

A Computational Study of the Conformational Behavior of 2,5-Dimethyl- 1,4-dithiane-2,5-diol and Analogous S and Se: DFT and NBO Study

Journal: Letters in Organic Chemistry
Volume: 17 Issue: 1 Year: 2020 Page: 748-758
Author(s): Elmira Danaie,Shiva Masoudi,Nasrin Masnabadi

Research Article

Cyclization Effect on pKa of the Side Chain of Aspartic Acid in Dipeptides: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 17 Issue: 5 Year: 2020 Page: 381-387
Author(s): Mohsen Sargolzaei,Majid Namayandeh Jorabchi

Research Article

Molecular Docking, Topological Analysis and Vibrational Studies on N-(2-Bromoethyl) Succinimide: Antidepressant Agent

Journal: Letters in Organic Chemistry
Volume: 17 Issue: 0 Year: 2020 Page: 1-16
Author(s): Aslı Eşme

Research Article

Green Route for the Removal of Pb from Aquatic Environment

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 23 Issue: 7 Year: 2020 Page: 587-598
Author(s): Ahmed Refaat,Hanan Elhaes,Nabila S. Ammar,Hanan S. Ibrahim,Medhat Ibrahim

Research Article

Electrophilic Aromatic Synthesis of Radioiodinated Aripiprazole: Experimental and DFT Investigations

Journal: Current Organic Synthesis
Volume: 17 Issue: 4 Year: 2020 Page: 295-303
Author(s): Moustapha E. Moustapha,Mohammed H. Geesi,Zeinab R. Farag,El Hassane Anouar

Research Article

A Combined Topological ELF, NCI and QTAIM Study of Mechanism and Hydrogen Bond Controlling the Selectivity of the IMDC Reaction of Nitrone-alkene Obtained from m-allyloxybenzaldehyde

Journal: Letters in Organic Chemistry
Volume: 17 Issue: 4 Year: 2020 Page: 260-267
Author(s): Fouad Chafaa,Abdelmalek Khorief Nacereddine,Abdelhafid Djerourou

Research Article

Triazavirin - Potential Inhibitor for 2019-nCoV Coronavirus M Protease: A DFT Study

Journal: Current Molecular Medicine
Volume: 20 Issue: 0 Year: 2020 Page: 1-10
Author(s): Siyamak Shahab,Masoome Sheikhi

Research Article

Green Synthesis of Triazole-Based Chemosensors and their Efficacy Towards Mercury Sensing

Journal: Current Analytical Chemistry
Volume: 16 Issue: 6 Year: 2020 Page: 738-743
Author(s): Poonam Rani,Kashmiri Lal,Vikas D. Ghule,Rahul Shrivastava

Research Article

Synthesis, Conformational Analysis, Infrared, Raman and UV-Visible Spectra of Novel Schiff Bases compiled with DFT Calculations

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 23 Issue: 7 Year: 2020 Page: 568-586
Author(s): Samy M. Ahmed,Ibrahim A. Shaaban,Elsayed H. El-Mossalamy,Tarek A. Mohamed

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