The effect of substituents on photophysical properties of 2-(2-hydroxyphenyl)benzoxazole(HBO)has been systematically investigated by means of density functional
Strong electron correlation is at the heart of chemical bonding.The intuitive picture is provided by General Valence Bond(GVB) theory,describing the chemical bo
This poster reports the development and implementation of a local variant of Mukherjees state specific multireference coupled cluster method [1] based on the pa
Watasenia scintillans(firefly squid) is a deep-sea luminous squid whose bioluminescence(BL) reaction is archetypal for numerous marine organisms,notably coelent
More than 60 years ago,the segmental structures of α-helices and β-strands in proteins were first reported and described by Pauling and Corey [1,2] based on c
The DIIS(direct inversion of the iterative subspace) convergence acceleration algorithm is used in most electronic structure programs to solve the nonlinear cou
We present a general implementation of the resolution-of-the-identity(RI) and Cholesky decomposition(CD) representations of electron repulsion integrals within
The periodic boundary condition generalized energy-based fragmentation(PBCGEBF)[ 1] approach is extended for vibrational spectra calculations of molecular crsyt