Volume 6 (2024)
Volume 5 (2023)
Volume 4 (2022)
Volume 3 (2021)
Volume 2 (2020)
Volume 1 (2019)
Keywords = DFT
Number of Articles: 4
Computational Investigation for Tetragonal Crystals of Zn(GaS2)2, Zn(GaSe2)2, and Zn(GaTe2)2 Photocatalysts for Wastewater Treatment: First Principle Approaches
Volume 6, Issue 1 , February 2024, , Pages 46-66
Abstract
In pursuit of advancing the field of photocatalysis, a comprehensive investigation was undertaken to elucidate the electronic structure, structural geometry, and optical characteristics ... Read More
Synthesis, crystal structure, Hirshfeld surface, crystal voids, energy frameworks, DFT and molecular docking analysis of (2,6-dimethoxyphenyl)acetic acid
Volume 4, Issue 1 , March 2022, , Pages 1-16
Abstract
(2,6-dimethoxyphenyl)acetic acid exists in the triclinic crystal system having space group P-1 and lattice dimensions = 7.66(4) Å, b = 8.16(4) Å, c = 8.65(3) Å, ... Read More
Computational analysis and molecular docking study of 4-(carboxyamino)-3-guanidino-benzoic acid
Volume 3, Issue 2 , May 2021, , Pages 120-147
Abstract
The present work investigates the structural and chemical studies on4-(carboxyamino)-3-guanidino-benzoic acid using quantum computational methods. The revamped geometric structure and ... Read More
Alkali Metal Chelation by 3–Hydroxy–4–Pyridinone
Volume 1, Issue 1 , December 2019, , Pages 10-16