The non-orthogonal localized molecular orbital(NOLMO) is the most localized representation of electronic degrees of freedom.As such,NOLMOs are thus potentially the most efficient for linear scaling ca
Theoretical investigations were utilized to investigate the structural and electronic properties of three diruthenium and viologen complexes including 1) [Ru-V-Ru] [1],2) [Ru-V-RuCOOH] [2],and 3) [Ru-
Human Serum Albumin(HSA) fluorescence absorption originates from Trp,Tyr,and Phe residues but its fluorescence is an intrinsic attribute of the Trp214 residue alone,which plays a dominant role in form
Within the framework of the F(o)rster theory,the electronic excitation energy transfer pathways in the cyanobacteria allophycocyanin(APC) trimer and hexamer were studied.
Dispersion-corrected density-functional(DFT) theory coupled with dispersioncorrected self-consistent reaction field(SCRF) methods for treating solvation are shown to adequately describe the free-energ
Monitoring[Zn2+]m in intact brain tissues is the key to understanding the physiology of Zn2+in the brain.However,due to the colorlessness and magnetic silence of Zn2+,it ]s difficult to accurately und
In this poster,we use one of our recently developed spin-free multi-reference coupled cluster(MRCC) formalisms for studying electronic energies of excited and ionized states involving core electrons.