Search Result "DFT calculation"


Research Article

Facile Synthesis, Crystal Structure, DFT Calculation and Biological Activities of 4-(2-fluorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazol-5 (4H)-one (5)

Journal: Medicinal Chemistry
Volume: 14 Issue: 5 Year: 2018 Page: 451-459
Author(s): Muhammad Saleem,Muhammad Rafiq,Yeon Ki Jeong,Dae Won Cho,Chong-Hyeak Kim,Sung-Yum Seo,Chang-Shik Choi,Seong-Karp Hong,Ki-Hwan Lee

Research Article

Comparative Study of Aromatase Enzyme Inhibition by Synthetic and Natural Ligand: Molecular Modeling and Conceptual DFT Investigation

Journal: Current Enzyme Inhibition
Volume: 14 Issue: 2 Year: 2018 Page: 104-113
Author(s): Mesli Fouzia,Missoum Noureddine,Ghomri Amina,Ghalem Said

Research Article

Synthesis and DFT Study on Hantzsch Reaction to Produce Asymmetrical Compounds of 1,4-Dihydropyridine Derivatives for P-Glycoprotein Inhibition as Anticancer Agent

Journal: Recent Patents on Anti-Cancer Drug Discovery
Volume: 13 Issue: 2 Year: 2018 Page: 255-264
Author(s): Shirin Mollazadeh,Fatemeh Moosavi,Farzin Hadizadeh,Mahmoud Seifi,Javad Behravan,Maryam Iman

Research Article

Organic Synthesis of Iodinated Atorvastatin via Nucleophilic Substitution Reaction: Experimental and DFT Studies

Journal: Current Organic Chemistry
Volume: 22 Issue: 2 Year: 2018 Page: 2017-2022
Author(s): Moustapha Eid Moustapha,Mohammed Geesi,Zeinab R. Farag,El Hassane Anouar

Research Article

An Improved, Efficient and Microwave Assisted Synthetic Method for the Synthesis of Chalcone Oximes: An Experimental and Computational Study

Journal: Letters in Organic Chemistry
Volume: 15 Issue: 2 Year: 2018 Page: 99-110
Author(s): Taner Erdogan,Fatma Oguz Erdogan

Research Article

The Use of D Index in the Estimation of Aromaticity. A Study on a Model Compound on the Epoxidation of Graphene

Journal: Letters in Organic Chemistry
Volume: 15 Issue: 9 Year: 2018 Page: 797-800
Author(s): Maurizio D`Auria

Research Article

Synthesis of New α-Amino Phosphonates Containing 3-Amino-4(3H) Quinazolinone Moiety as Anticancer and Antimicrobial Agents: DFT, NBO, and Vibrational Studies

Journal: Current Organic Synthesis
Volume: 15 Issue: 2 Year: 2018 Page: 286-296
Author(s): Mohamed K. Awad,Mahmoud F. Abdel-Aal,Faten M. Atlam,Hend A. Hekal

Research Article

A New Highly Selective Chromogenic and Fluorogenic Chemosensor for Copper (II)

Journal: Letters in Organic Chemistry
Volume: 15 Issue: 8 Year: 2018 Page: 659-664
Author(s): Matias I. Quindt,Leandro G. Gutierrez,Maria N. Kneeteman,Pedro M.E. Mancini,Margarita Parra,Salvador Gil,Ana M. Costero

Research Article

Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 21 Issue: 7 Year: 2018 Page: 468-475
Author(s): Piotr Kawczak,Leszek Bober,Tomasz Bączek

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