One- and two-photon circular dichroism spectra of R-(+)-1,1\u27-bis (2-naphthol), BINOL, a prototype system showing structural chirality, were calculated, in both the gas and solvated phases, in a region of wavelengths extending down to 200 nm, by applying the time-dependent density functional theory response theory. Here we emphasize the computational challenges of such a simulation. The effect of the choice of the exchange-correlation functional is carefully analyzed. We compare results obtained, with correlation-consistent basis sets of double-zeta quality, with both the popular Becke\u27s three-parameter exchange, Lee, Yang, and Parr correlation (B3LYP) functional, and the Coulomb attenuating method based on B3LYP (CAM-B3LYP) functional...
Herein we report on the theoretical-experimental study of the effect of curvature of the π-electron ...
Herein we report on the theoretical-experimental study of the effect of curvature of the π-electron ...
Herein we report on the theoretical-experimental study of the effect of curvature of the pi-electron...
One- and two-photon circular dichroism spectra of R-(+)-1,1′-bis(2- naphthol), BINOL, a prototype sy...
Herein we report on the full experimental measurement of the two-photon absorption circular dichrois...
Herein we report on the full experimental measurement of the two-photon absorption circular dichrois...
Many phenomena, including life itself and its biochemical foundations are fundamentally rooted in ch...
International audienceTime-resolved circular dichroism (TR-CD) is a powerful tool for probing confor...
We report on the experimental-theoretical analysis of degenerated two-photon absorption circular-lin...
Molecules that are non-superimposable on their mirror image are named chiral or optically active com...
In this article we report on the study of the polarization dependent two-photon absorption (TPA) of ...
In this article we report on the study of the polarization dependent two-photon absorption (TPA) of ...
We report on the experimental-theoretical analysis of degenerated two-photon absorption circular-lin...
Computational modeling of optical activity, circular dichroism (CD) and optical rotatory dispersion,...
In this article we report on the study of the polarization dependent two-photon absorption (TPA) of ...
Herein we report on the theoretical-experimental study of the effect of curvature of the π-electron ...
Herein we report on the theoretical-experimental study of the effect of curvature of the π-electron ...
Herein we report on the theoretical-experimental study of the effect of curvature of the pi-electron...
One- and two-photon circular dichroism spectra of R-(+)-1,1′-bis(2- naphthol), BINOL, a prototype sy...
Herein we report on the full experimental measurement of the two-photon absorption circular dichrois...
Herein we report on the full experimental measurement of the two-photon absorption circular dichrois...
Many phenomena, including life itself and its biochemical foundations are fundamentally rooted in ch...
International audienceTime-resolved circular dichroism (TR-CD) is a powerful tool for probing confor...
We report on the experimental-theoretical analysis of degenerated two-photon absorption circular-lin...
Molecules that are non-superimposable on their mirror image are named chiral or optically active com...
In this article we report on the study of the polarization dependent two-photon absorption (TPA) of ...
In this article we report on the study of the polarization dependent two-photon absorption (TPA) of ...
We report on the experimental-theoretical analysis of degenerated two-photon absorption circular-lin...
Computational modeling of optical activity, circular dichroism (CD) and optical rotatory dispersion,...
In this article we report on the study of the polarization dependent two-photon absorption (TPA) of ...
Herein we report on the theoretical-experimental study of the effect of curvature of the π-electron ...
Herein we report on the theoretical-experimental study of the effect of curvature of the π-electron ...
Herein we report on the theoretical-experimental study of the effect of curvature of the pi-electron...