Search Result "DFT"


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
Doi: 10.2174/97898149983691210101

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
Doi: 10.2174/97898149983691210101
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

The Photoreaction of Pyrylium Cation with Water: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 19 Issue: 9 Year: 2022 Page: 739-742
Author(s):

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

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

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 15 Issue: 14 Year: 2015 Page: 1148-1158
Author(s): El Hassane Anouar,Nur Shahidatul Shida Zakaria,Ali Alsalme,Syed Adnan Ali Shah

Research Article

DFT Study on the Interaction of Lenalidomide Anticancer Drug on theSurface of B12N12 Nanocluster

Journal: Letters in Organic Chemistry
Volume: 19 Issue: 7 Year: 2022 Page: 583-595
Author(s): Rakesh Kumar,Sadegh Kaviani,Masoome Sheikhi,Shamsa Sharifi

Research Article

Investigation of Adsorption Effect of Carbon Monoxide on Coniine: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 19 Issue: 4 Year: 2022 Page: 298-313
Author(s): Siyamak Shahab,Masoome Sheikhi,Mehrnoosh Khaleghian,Marina Murashko,Mahin Ahmadianarog,Mikhail Atroshko

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

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