With the aid of the Born cyclic postulate, the selection rules for the vibrational modes of a crystalline polymer and an oriented infinite chain-molecule have been discussed. The necessary conditions for the modes to be active in the infrared or Raman spectrum have been deduced from the translation group of the crystal or of the chain. Approximate methods have also been discussed for a finite c...

A multifunctional nonlinear organic molecular device is designed and demonstrated for electric field sensing modulating. The molecule consists of a TPE-derived module connected by an alkyl chain to NAI-derived module.

To characterize the importance of a highly conserved region of the class II beta chain, we introduced an amino acid substitution that is predicted to eliminate a hydrogen bond formed between the class II molecule and peptide. We expressed the mutated beta chain with a wild-type alpha chain in a murine L cell by gene transfection. The mutant class II molecule (81betaH-) assembles normally in the...

The aim of this study is investigating the transport mechanism of ibuprofen chiral isomers inside single wall carbon nano tube (SWCNT) using mathematical modeling. To achieve this goal, molecular dynamics simulation has been performed to evaluate the interactions of ibuprofen isomers with SWCNT in an aqueous solution. Results show that both chiral forms of ibuprofen molecules enter and remain i...

in this work, the study of various substituted kaempferol derivatives is presented. the bond dissociation energies (bde) have been calculated using b3lyp level and different basis sets in gas-phase. calculated results show that the bde values of substituted kaempferol range from about 77 to100 kcal/mol, demonstrating that kaempferol is an effective chain-breaking antioxidant that prevents lipid...