Glycine in its neutral form can exist the gas phase while zwitterion is more stable water solution, but how many waters are actually necessary to stabilize zwitterionic structure phase? Are intramolecular isotropic spin coupling constants sensitive enough accuse change environment? or conformer observed? These and related questions have been investigated by a computational study at level of den...

In this article, we consider fast direct solvers for nonlocal operators. The pivotal idea is to combine a wavelet representation of the system matrix, yielding quasi-sparse with nested dissection ordering scheme. latter drastically reduces fill-in during factorization matrix by means Cholesky decomposition or an LU decomposition, respectively. This way, end up exact inverse compressed only mode...

The vibronic profiles of one-photon absorption spectra of dioxaborine heterocycles in gas phase and solution have been calculated at the Hartree-Fock and density-functional-theory levels. The polarizable continuum model has been applied to simulate the solvent effect, while the linear coupling model is used to compute the Franck-Condon and Herzberg-Teller contributions. It is found that a good ...

The role of local geometric and stereo-electronic effects in tuning the alkylation of DNA by duocarmycins has been analyzed by an integrated computational tool rooted in the density functional theory and the polarizable continuum model. Our study points out that together with steric accessibility, different electronic delocalisations also contribute to determine the higher reactivity of adenine...

This work reports the first implementation of the frequency dependent linear response (LR) function for the coupled cluster singles and doubles method (CCSD) combined with the polarizable continuum model of solvation for the calculation of frequency dependent properties in solution. In particular, values of static and dynamic polarizability as well as specific rotation are presented for various...

As a fundamental point of view, the effect of the medium on the electronic structure of related conformers when switching among different types of H-bonds has not received any considerable attention. To investigate this point, conformers of anthranilic acid were adopted as model structures. The solvent effect was examined using the polarizable continuum model (PCM) and six media; gas phase, ben...

Ground and excited state dipoles and polarizabilities of the chromophores N-methyl-6-oxyquinolinium betaine (MQ) and coumarin 153 (C153) in solution have been evaluated using time-dependent density functional theory (TD-DFT). A method for determining the atomic polarizabilities has been developed; the molecular dipole has been decomposed into atomic charge transfer and polarizability terms, and...