Search Result "DFT."


?-Glucosidase activity of oleanolic acid and its oxidative metabolites: DFT and Docking studies

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 15 Issue: 1 Year: 2015 Page: 1148-1158
Author(s): El Hassane Anouar, Nur Shahidatul Shida Zakaria, Ali Alsalme, Syed Adnan Ali Shah

A Comprehensive DFT Study on a Thione Compound and its Tautomer

Ebook: Turbulent Flow and Boundary Layer Theory: Selected Topics and Solved Problems
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra

Applications of DFT on Molecular Systems: How Gaussian Works

Ebook: Turbulent Flow and Boundary Layer Theory: Selected Topics and Solved Problems
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra

Research Article

Theoretical Study of Adsorption of Solriamfetol Drug on Surface of the B12N12 Fullerene: A DFT/TD-DFT Approach

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 2 Year: 2021 Page: 115-127
Author(s): Hooriye Yahyaei,Shamsa Sharifi,Siyamak Shahab,Masoome Sheikhi,Mahin Ahmadianarog

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

Combined Virtual Screening, DFT Calculations and Molecular Dynamics Simulations to Discovery of Potent MMP-9 Inhibitors

Journal: Letters in Drug Design & Discovery
Volume: 16 Issue: 8 Year: 2019 Page: 892-903
Author(s): Hamed Bahrami,Hafezeh Salehabadi,Zahra Nazari,Massoud Amanlou

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

Research Article

DFT Study On Two Plausible Mechanistic Routes to Pyrazolo[3,4-d]pyrimidine-4- Amines From Pyrazoloformimidate

Journal: Current Organic Chemistry
Volume: 24 Issue: 2 Year: 2020 Page: 216-229
Author(s): Amal Al-Azmi

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

Unraveling the Mechanism of Tricyclic Bis-spiroketal Formation from Diyne Diol by DFT Study

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 5 Year: 2019 Page: 392-395
Author(s): Kamlesh Sharma

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