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Search Result "DFT calculation"

Research Article

The Substation Effect on Energetic Property and Aromatization of Some Benzamide Derivatives: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 13 Issue: 5 Year: 2016 Page: 323-329
Author(s): Reza Soleymani

Influence of the Ba-Doping to Improvement of Ferroelectric, Optical and Electronic Properties of Wurtzite-ZnO Material: A DFT Study

Journal: Current Physical Chemistry
Volume: 6 Issue: 1 Year: 2016 Page: 53-59
Author(s):

Research Article

Imidazole-based Derivatives as Potential Anti-platelet Inhibitors: DFT and Molecular Docking Study

Journal: Letters in Drug Design & Discovery
Volume: 13 Issue: 9 Year: 2016 Page: 888-896
Author(s): Mehbub I. K. Momin, Neil A. Koorbanally, Bahareh Honarparvar

Research Article

Aromaticity. XI. The Use of D Index in the Characterization of Antiaromatic Compounds. The Case of Fullerene

Journal: Letters in Organic Chemistry
Volume: 13 Issue: 5 Year: 2016 Page: 330-337
Author(s): Maurizio D`Auria

Research Article

4-(4-((5-Amino-1,3,4-thiadiazol-2-yl)methoxy)phenyl)-1-((5-amino-1,3,4-thiadiazol-2-yl)methyl)-3-benzyl-1H-1,2,4-triazol-5(4H)-one: Synthesis, Characterization and Computational Studies

Journal: Letters in Organic Chemistry
Volume: 13 Issue: 8 Year: 2016 Page: 604-617
Author(s): Dilek Ünlüer,Yasemin Ünver,Esra Düğdü,Hakkı Türker Akçay,Kemal Sancak

Flexibility in the Molecular Design of Acetylcholinesterase Reactivators: Probing Representative Conformations by Chemometric Techniques and Docking/QM Calculations

Journal: Letters in Drug Design & Discovery
Volume: 13 Issue: 5 Year: 2016 Page: 360-371
Author(s): Willian E.A. de Lima,Ander F. Pereira,Alexandre A. de Castro,Elaine F.F. da Cunha,Teodorico C. Ramalho

Research Article

Cationic Intermediates for Electrophilic Reactions from 9,9-Dimethyl-9H-9- silafluorene

Journal: Current Organic Chemistry
Volume: 20 Issue: 28 Year: 2016 Page: 3014-3021
Author(s): Takao Okazaki,Yuki Yamamura,Takeshi Futemma,Toshikazu Kitagawa

Theoretical Calculations on the Mechanism of the T3P®-Promoted Esterification and Amidation of Phosphinic Acids

Journal: Current Organic Chemistry
Volume: 20 Issue: 10 Year: 2016 Page: 1135-1142
Author(s): Péter Ábrányi-Balogh,Erzsébet Jablonkai,Réka Henyecz,Mátyás Milen,György Keglevich

Research Article

Chemoselective Amination of β-Keto Amides

Journal: Current Organic Chemistry
Volume: 20 Issue: 2 Year: 2016 Page: 2911-2916
Author(s): Sho Hirai, Haruyasu Asahara, Nagatoshi Nishiwaki

Simulations and Analysis of Titanium Dioxide Nanotubes (Rutile (110) and Anatase (101))

Journal: Current Physical Chemistry
Volume: 6 Issue: 1 Year: 2016 Page: 10-21
Author(s):

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