Density functional theory article Thermodynamics chemical structure DFT Models, Molecular Molecular Conformation Solvents chemical bond chemistry priority journal thermodynamics (3-[2-aminoethyl]indole) 3 [2 aminoethyl]indole Alpha-cypermethrin Aluminum Antioxidants Aqueous solvent effect Aromatic compounds Atoms in Molecules Batochromic shift Calorimetría Catechol-aluminum complex Catechols Chemical shift Complexation Conformations Conformers DFT calculation Density functional calculations