Prototropic tautomerism of 4-Methyl 1,2,4-Triazole-3-Thione molecule in solvent water medium: DFT and Car-Parrinello molecular dynamics study

Prototropic tautomerism of 4-Methyl 1,2,4-Triazole-3-Thione molecule in solvent water medium: DFT and Car-Parrinello molecular dynamics study

Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 463, 16 December 2015, Pages 30-37

Bipan Dutta, Rina De, Joydeep Chowdhury,