Arezoo Tahan
Semnan Branch, Islamic Azad University, Semnan, Iran
[ 1 ] - The effects of isomerism and side chain mutation on binding energy and NMR/NQR tensors of L-methionylasparagine and L-asparagylmethionine
Density functional theory methods(DFT) and natural bond orbital (NBO) analysis were used to investigate the effects of isomerism and side chain mutation at a microscopic level on the stability, binding energy and NMR/NQR tensors of structural isomers, L- methionylasparagine (Met-Asn) and L- asparagylmethionine (Asn-Met) in the gas phase. The results represented that the isomerism and side chain...
[ 2 ] - 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...
نویسندگان همکار