Decomposition analysis shows that the solvent reorientation effect causes solvatofluorochromism of TTz dyes.

We studied the positron binding and annihilation of the hydrogen bonded binary molecular clusters containing small inorganic molecules such as water, hydrogen fluoride, ammonia, hydrogen sulfide, hydrogen chloride, and phosphine,...

We studied the stability of a system consisting of a positron (e+) and two lithium anions, [Li−; e+; Li−], using first-principles quantum Monte Carlo calculations combined with the multi-component molecular orbital method. While diatomic lithium molecular dianions Li22− are unstable, we found that its positronic complex can form a bound state with respect to the lowest energy decay into the dissociation channel Li2− and a positronium (Ps). The [Li−; e+; Li−] system has the minimum energy at the internuclear distance of ∼3 Å, which is close to the equilibrium internuclear distance of Li2−. At the minimum energy structure both an excess electron and a positron are delocalized as orbiting around the Li2− molecular anion core. A dominant feature of such a positron bonding structure is described as the Ps fraction bound to Li2−, unlike the covalent positron bonding scheme for the electronically isovalent [H−; e+; H−] complex.

The authors of this article have notified us of several errors.The corrected text and figures are shown below. We apologize for any inconvenience this may have caused.The correct Figures 2 and 3 are shown here. According to the modifications for these figures, some sentences in the article should be corrected as follows:i. The first sentence in the section "Positron attachment to CS 2 and CO 2 molecules" on page 383 should be read, " Figure 2 shows the one-dimensional (1D) potential energy curve (PEC), the vibrational wave functions up to m 5 16," ii. the second sentence in the same section should read, "The value of PA CX 2 R ð Þ becomes positive in the region greater than R 5 0.15 and 0.13 Å for CO 2 and CS 2 molecules, respectively," iii. the fourth sentence in the same section should read, "The dipole moment values at 0.15 and 0.13 Å , where the positron affinity becomes positive, are 2.58 and 2.90 Debye for CO 2 and CS 2 molecules, respectively", and iv. the third sentence in the second paragraph of the same section should read, "At v equal to 6 and 13 for CS 2 and CO 2 molecules, respectively, the vibrational averaged PA values become positive, that is, PA

Recently, neutron crystallography of the enhanced green fluorescent protein (EGFP) has revealed that a heavy water molecule directly hydrogen-bonded to the chromophore of EGFP, DOD323, has a longer bond length than other heavy water molecules. This remarkable elongation of bond length is because of intrinsic electrostatic potential inside EGFP, but its physicochemical origin has not been fully understood, yet. To clarify the phenomenon, we theoretically investigated the effect of residues surrounding the chromophore on the hydrogen-bonded structure around the chromophore with multi-component density functional theory. We focused on Arg96, Thr203, and Glu222, which are directly hydrogen-bonded to the chromophore. We theoretically confirmed that Arg96 and Thr203 affect the geometric asymmetrization of DOD323 quantitatively. Arg96 and Thr203 also stabilize the anionic (deprotonated) form of the chromophore, and the absence of even one of the residues causes proton/deuteron transfer from the neighboring His148. Our results suggest that Arg96 and Thr203 have a significant effect on the charge states of the chromophore and His148.