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Keywords = Density functional theory
Number of Articles: 3
Exploring Impacts of Oil and Water Environments on Structural and Electronic Features of Vitamin B3 along with DFT Calculations
Volume 6, Issue 10 , October 2023, , Pages 2419-2431
Abstract
Density functional theory (DFT) calculations were performed to investigate the features of vitamin B3 (Vit-B3) in oil and water environments. Two up and down structural conformations ... Read MoreAdsorption of melphalan anticancer drug on the surface of boron nitride cage (B12N12): A comprehensive DFT study
Volume 3, Issue 3 , July 2020, , Pages 199-207
Abstract
In this study, boron nitride cage (B12N12) adsorption with Melphalan anticancer agent in solvent phase (water) was studied using the density function theory (DFT) method. First, the ... Read MorePhotosensitization of phthalocyanine for singlet oxygen generation in photodynamic therapy applications
Volume 3, Issue 1 , January 2020, , Pages 55-59