Search Result "DFT analysis."


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

Cytotoxicity, Molecular Docking, ADMET and DFT Analysis of Alkaloidsfrom the Roots and Fruits of Vepris dainelli

Journal: Current Bioactive Compounds
Volume: 18 Issue: 8 Year: 2022 Page: 41-53
Author(s):

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

Exploration of Luteolin as Potential Anti-COVID-19 Agent: Molecular Docking, Molecular Dynamic Simulation, ADMET and DFT Analysis

Journal: Letters in Drug Design & Discovery
Volume: 19 Issue: 0 Year: 2022 Page: 1-16
Author(s): Waseem Ahmad Ansari,Tanveer Ahamad,Mohsin Ali Khan,Zaw Ali Khan,Mohammad Faheem Khan

Research Article

Adsorption Properties and Quantum Molecular Descriptors of the AnticancerDrug Cytophosphane on the Armchair Single-Walled CarbonNanotubes: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 19 Issue: 1 Year: 2022 Page: 1034-1034
Author(s):

Research Article

Diazo-coupling Reaction Between 2-Aminothiazole and Thymol; Synthesis, DFT Studies, and Specific Heat Capacity Calculations Using TGA-DSC

Journal: Current Physical Chemistry
Volume: 12 Issue: 1 Year: 2022 Page: 57-66
Author(s): Chandrakant H. Sarode,Sachin D. Yeole,Gaurav R. Gupta,Govinda P. Waghulde

Research Article

Reactivity of 9-anilinoacridine Derivatives as Potent AnticancerAgents: A DFT Approach

Journal: Current Physical Chemistry
Volume: 12 Issue: 3 Year: 2022 Page: 203-215
Author(s): Ramesh Chandra Deka

Research Article

Solvatochromic, Photophysical and DFT Studies of Newer 1-(2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl)pyridin-1-ium Bromide and1-methyl-3-(2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl)-1H-imidazol-3-ium Bromide Synthesized under Microwave Irradiation

Journal: Current Physical Chemistry
Volume: 12 Issue: 3 Year: 2022 Page: 233-242
Author(s): Atul S. Patil,Raosaheb S. Patil,Vikas S. Patil,Pramod P. Mahulikar

Research Article

Identification and Validation of Hydroxychavicol from Betel Leaf as aPromising Breast Cancer Inhibitor: An In vitro and In silico Analysis

Journal: Current Enzyme Inhibition
Volume: 18 Issue: 2 Year: 2022 Page: 127-134
Author(s):

Research Article

Experimental and DFT Studies on Well-Defined Odd-Even Effect in Organic Liquid Crystal Tetramers Incorporating Two Chiral Centers

Journal: Current Materials Science
Volume: 15 Issue: 1 Year: 2022 Page: 90-101
Author(s): Mursyida Abdul Rahim,Guan-Yeow Yeap,Wai Kit Tang,Chi-Kit Siu

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