Search Result "DFT"


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

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

Research Article

Exploring the Binding Affinity of Novel Syringic Acid Analogues and Critical Determinants of Selectivity as Potent Proteasome Inhibitors

Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 16 Issue: 11 Year: 2016 Page: 1496-1510
Author(s): Srinivasulu Cheemanapalli,C. M. Anuradha,P. Madhusudhana,M. Mahesh,Pongali B. Raghavendra,Chitta S. Kumar

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):

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

Synthesis, Antibacterial Activity, Interaction with Nucleobase and Molecular Docking Studies of 4-Formylbenzoic Acid Based Thiazoles

Journal: Medicinal Chemistry
Volume: 12 Issue: 6 Year: 2016 Page: 553-562
Author(s): Krzysztof Z. Laczkowski, Anna Biernasiuk, Angelika Baranowska-Laczkowska, Konrad Misiura, Anna Malm, Tomasz Plech, Agata Paneth

Review Article

Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design

Journal: Current Medicinal Chemistry
Volume: 23 Issue: 20 Year: 2016 Page: 2101-2111
Author(s): Nusret Duygu Yilmazer,Martin Korth

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

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