The present study suggests an approximation for the construction of an effective density for geometry gradient evaluations in State-Averaged Density-Matrix
An efficient implementation of local excitation approximation(LEA)approach is presented for predicting the blueshift of the local n→π* electronic vertical
Density functional calculations were performed to investigate the interaction of histidine,phenylalanine,tryptophan and tyrosine with the outer surface of d
Theoretical calculations for Poly(cyclopenta-dithiophene-benzothiadiazole)using TDDFT method were performed.Six different PCPDTBT oligomers(n=1-6)were selec
It is a long-standing controversy whether the whole metal clusters are saturated with dissolved carbon atoms during the growth of single-walled carbon nanot