neda ahmadinejad

[ 1 ] - Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations

Abstractl Density functional theory (DFT) was used to investigate the effects of intra-moecular interactions and implicit water molecules on the relative stability and the NMR shielding tensors of hallucinogenic harmine in the monomeric and dimeric states. Results represented that the relative stability and the NMR shielding tensors are dependent on the resonance interactions and chemical envir...