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
Within the context of reactvity descriptors known form Conceptual Density Functional Theory,the linear response function,X(r,r),[1]the study of the "chemical"ap
In this contribution,we present the implementation and some applications of a gaugeindependent QM based computational protocol to simulate electronic circular d
The first direct cooling of SrF by Doppler and Sisyphus cooling technique has stimulated great experimental and theoretical interest in searching other molecule