Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices.

The extended Koopmans' theorem (EKT) provides a straightforward way to compute ionization potentials and electron affinities from any level of theory. Although it is widely applied to ionization potentials, the EKT approach has not been applied to evaluation of the chemical reactivity. We present the first benchmarking study to investigate the performance of the EKT methods for predictions of chemical potentials (µ) (hence electronegativities), chemical hardnesses (η), and electrophilicity indices (ω). We assess the performance of the EKT approaches for post-Hartree-Fock methods, such as Møller-Plesset perturbation theory, the coupled-electron pair theory, and their orbital-optimized counterparts for the evaluation of the chemical reactivity. Especially, results of the orbital-optimized coupled-electron pair theory method (with the aug-cc-pVQZ basis set) for predictions of the chemical reactivity are very promising; the corresponding mean absolute errors are 0.16, 0.28, and 0.09 eV for µ, η, and ω, respectively.

Tolerating subretinal fluid in the treatment of neovascular age-related macular degeneration with intravitreal aflibercept.

OBJECTIVE: To compare the anatomical and functional outcomes of intensive and relaxed intravitreal aflibercept regimen in the management of neovascular age-related macular degeneration. METHODS: The medical records of 50 eyes of 50 patients with treatment-naive neovascular age-related macular degeneration, who underwent intravitreal aflibercept therapy in the Retinal Department of University of Health Sciences Okmeydani Training and Research Hospital (Istanbul, Turkey), were retrospectively reviewed. The demographic features and best-corrected visual acuities at baseline and at 1st-, 2nd-, 3rd-, 4th-, 6th-, 10th- and 12th- months, optical coherence tomography measurements, presence of intraretinal fluid, subretinal fluid and intraocular pressure values were studied. The patients were divided into two groups: intensive (subretinal fluid intolerant) and relaxed (<200 microns subretinal fluid tolerated) intravitreal aflibercept regimens. RESULTS: The change in the mean best-corrected visual acuities from baseline to 12th month was 13.72 ± 33.97 letters in the intensive treatment group and 8.68 ± 27.22 in the relaxed group. There was no statistically significant difference between the groups (p = 0.566). Similar proportions of both groups achieved ⩾10 letters gain (%48 vs. %40, respectively; p = 0.755) and ⩾10 letters loss (%20 vs. %24, respectively; p = 0.755). The mean central subfield thickness values decreased statistically significantly in both groups (p < 0.001). There was no statistically significant difference between the groups (442.40 ± 161.32 to 318.0 ± 63.10 vs. 431.64 ± 151.52 to 303.08 ± 140.91, respectively; p = 0.724). The mean total injection numbers were significantly lower in the relaxed group (6.4 ± 1.65 vs. 4.8 ± 1.45, respectively; p = 0.01). CONCLUSION: Relaxed intravitreal aflibercept regimen has comparable efficiency and safety outcomes at 12 months with intensive intravitreal aflibercept regimen with fewer injections in the management of neovascular age-related macular degeneration.

Evaluation of photoreceptor outer segment length in hydroxychloroquine users.

OBJECTIVE: This study aims to evaluate the photoreceptor outer segment (PROS) length in patients who use hydroxychloroquine (HCQ) prior to the development of retinopathy. METHODS: In this prospective, single-centre, comparative study, 44 patients using HCQ for ≥5 years, 30 patients using HCQ <5 years, and 45 age- and sex-matched healthy controls were enrolled. The participants underwent a detailed ophthalmologic examination, spectral-domain optical coherence tomography (SD-OCT) imaging, and 10-2 automated visual field testing. The PROS length was defined as the distance between the inner surface of the ellipsoid zone and the inner surface of the retina pigment epithelium. The measurements were performed subfoveally and at 500-1000-1500 µm temporally and nasally to the foveola. RESULTS: The mean PROS length of long-term users (≥5 years) was statistically greater than the controls at all measurement points (p < 0.001 at all points). Although the subfoveal PROS length was comparable between the long-term and short-term users (p = 0.148), the parafoveal PROS length measurements (nasal 1500 µm, nasal 1000 µm, nasal 500 µm, temporal 1000 µm, and temporal 1500 µm) of the long-term users were significantly greater than those of the short-term users (p < 0.001, p = 0.002, p = 0.027, p = 0.018, p = 0.001, respectively). No significant difference was found between the short-term users and the controls (p = 0.815, p = 0.395, p = 0.093, p = 0.079, p = 0.133, p = 0.686, p = 0.341, respectively). CONCLUSION: The PROS length was greater in patients who used HCQ ≥5 years. Possible retinal pigment epithelium toxicity may have caused this finding.