72 research outputs found
Antioxidant Properties of Dihydroxyfumaric Acid and Its Dimethyl Ether: a Comparative DFT Study of Their Reactions with the Stable Radical DPPH*
No full text
Evidence for the Participation of Excited Electronic States in the Unimolecular Dissociation Reactions of Ionic Complexes between NO and Aromatic Compounds
No full textThe cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations
No full textA DFT study of solvent effects on the kinetics and mechanism of the [3,3] hetero-Cope rearrangement of 1-butene thiobenzoate
No full textCharacterization of Equilibrium Structure for N2-N2 Dimer in 1.2Å≤ R≥2.5Å Region Using DFT Method
No full textIdentification of Structural, Spectroscopic, and Electronic Analysis of Synthesized 4-(5-Phenyl-1,3,4-Oxadiazol-2-Ylthio)-3-Methylbenzene-1,2-Diol: A Theoretical Approach
No full text- …
