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To evaluate the outer retinal microstructure and visual function after idiopathic macular hole (MH) surgery using internal limiting membrane (ILM) peeling with and without Brilliant Blue G (BBG) staining.Retrospective, consecutive case series.A total of 49 eyes of 47 patients were enrolled: 23 eyes of 23 patients with MH who underwent ILM peeling without dyes (control group) and 26 eyes of 26 patients who underwent BBG staining (BBG group). The lengths of defects of the photoreceptor ellipsoid zone (EZ), external limiting membrane (ELM), and interdigitation zone (IZ) were measured.The rate of MH closure after initial surgery was 95.6% (22/23 eyes) for the control group versus 100% (26/26 eyes) for the BBG group. In the 48 eyes with MH closure, the recovery rate of ELM deficiency and change in IZ deficiency showed no difference between the groups. The changes in EZ deficiency at 1 and 12 months were greater in the BBG group than in the control group. (P = 0.047 and 0.031). Visual acuity was better in the BBG group than in the control group during 12 months postoperatively (P 0.001-0.038).Eyes undergoing BBG-assisted MH surgery achieved faster recovery of the outer retinal structures and greater visual improvement than those of eyes without BBG.

Mass spectrometry is a widely used technique for identifying molecules in a variety of applications, including organic synthesis and metabolomics. Recently,a deep neural network model for mass spectrometry has been developed and numerically assessed. However, we confirmed that the model performs poorly for a specific target such as highly-fluorinated compound, this study introduces a simple dataset undersampling scheme using a molecular similarity. The model trained on the undersampled dataset shows that the predictive performance was improved for fluorinated compounds and was relatively maintained even for non-fluorinated compounds. This performance is probably ascribed to the reduction of bit collisions of ECFPs. The undersampling approach is general and applicable to any specific target.

Time-of-flight secondary ion mass spectrometry (ToF-SIMS) is an important analysis technique that can gather vast amounts of information from surfaces. Recently, machine learning was combined with ToF-SIMS to successfully extract useful information from mass spectra. However, the descriptor generation required for ToF-SIMS analysis using machine learning remains challenging because it requires a lot of effort, is time-consuming, and significantly limits the versatility and practicality of the machine learning approach for ToF-SIMS analysis. Herein, we proposed a new approach to avoid the descriptor generation: to regard ToF-SIMS spectra as images and apply the convolutional neural network (CNN) to analyze these spectral images. We applied and assessed this approach for the identification of silane coupling agents in multicomponent films. Furthermore, the CNN showed higher accuracy than descriptor-based approaches, suggesting its usefulness in achieving the automation and standardization of the ToF-SIMS analysis.

Molecular dynamics simulations were employed to investigate the adsorption behavior of a variety of amino-acid side-chain analogs (SCAs) and a β-hairpin (HP7) peptide on a series of liquid-like self-assembled monolayers (SAMs) with terminal functional groups of –OH, –OCH3, –CH3, and –CF3.

The molecular-type Class II potential functions for classical MD can simulate structure and dynamics of sulfide compounds with any fractions of polyatomic anions.

The purposes of this study were to report the surgical success rate of scleral buckling surgery (SB) for rhegmatogenous retinal detachment (RRD) in a single academic hospital, analyze the incidence of cystoid macular edema (CME) after SB using optical coherence tomography (OCT), and reveal the factors associated with the development of CME. This was a retrospective observational study of patients with RRD who underwent SB from 2010 to 2020 in a single academic hospital. The anatomical success was initially achieved in 267 of 288 eyes (92.7%), and finally achieved in 288 eyes (100%). After excluding 17 eyes that underwent vitrectomy for reoperations, a total of 271 eyes of 267 patients (173 men; age, 43.5 ± 16.9 years) were retrospectively analyzed to evaluate the incidence of postoperative CME. CME occurred in 6 of 271 eyes (2.2%) within 3 months after initial surgery. Pseudophakic and aphakic eyes appeared more likely to develop CME (chi-squared test: p = 0.0078). Five of the six cases with postoperative CME were able to be medically treated. Scleral buckling surgery showed a high success rate even in the era of small-gauge vitreous surgery, and the postoperative frequency of CME after SB was low (2.2%). Previous cataract surgery may be associated with the development of postoperative CME, which is mostly medically manageable.

We examined specimens from the winter–spring cohort of the neon flying squid Ommastrephes bartramii caught off the coast of northeastern Japan in early summer and the following winter for mantle length, sex, maturity, and age to determine their hatching dates as well as their growth and migration patterns. Squid specimens were collected with a research driftnet in July 2018 in the northwestern Pacific and by squid jigging off the coast of northeastern Japan in November 2018 and January 2019. The ages of 300 specimens were estimated from statolith increment counts and used to back-calculate hatching dates. Hatching dates ranged from September 2017 to July 2018. The peak hatching dates varied with the survey season, even for the same winter–spring cohort. Squid caught in July 2018 hatched mainly from February to April, while those caught in November 2018 hatched mostly during April and May and those caught in January 2019 hatched principally during May and June. This pattern indicates that squid migrate among fishing grounds and that stocks are gradually replaced by late-hatching squid.

Vital dyes are frequently used to visualize the internal limiting membrane (ILM) of the neuroretina. This study evaluated and compared the microstructure of the inner retina and visual function with and without brilliant blue G (BBG) staining for ILM peeling during idiopathic epiretinal membrane (ERM) surgery. Retrospective, consecutive, interventional case series. Fifty-five patients (55 eyes) with ERM underwent ILM peeling without dyes (non-dye group) and 55 patients (55 eyes) underwent ILM peeling with BBG staining (BBG group). The logMAR visual acuity (VA) and ganglion cell complex (GCC) thickness were measured using optical coherence tomography at baseline and 12 months after surgery. LogMAR VA improved significantly in both groups at 12 months and the BBG group tended to be better than the non-dye group but with no significant difference between the groups (unpaired t-test, P = 0.490). The average GCC thickness significantly decreased in both groups; however, there was no difference in the rates of change in GCC thickness between the groups. The ratio of GCC thickness to total retinal thickness (%) was significantly higher in the BBG group in the superior quadrant at 12 months postoperatively (P = 0.010). BBG-assisted ERM surgery resulted in better visual improvement and fewer structural changes in the inner retinal layers. BBG-assisted ILM peeling is safe both functionally and anatomically.

Ion transport and the associated structures in glass materials are of interest in batteries and related materials. Herein, the atomic structures and dynamics of Li+ in borosilicate glasses with hig...

Introduction: To evaluate the fundus autofluorescence (FAF) images 1 year after half-dose photodynamic therapy (hdPDT) for chronic central serous chorioretinopathy (CSC). Methods: Forty-six eyes of 46 consecutive patients with chronic CSC underwent hdPDT. Short wavelength-elicited FAF images and enhanced depth imaging optical coherence tomographic (EDI-OCT) images were recorded before and at 1, 3, 6, 9, and 12 months after the hdPDT. The FAF images at 1 month were compared to those at 12 months after the hdPDT. Results: The serous retinal detachment (SRD) was resolved in all eyes. The best-corrected visual acuity (BCVA) improved significantly from 0.13 ± 0.28 logarithm of minimum angle of resolution (logMAR) units before to 0.01 ± 0.17 logMAR units at 12 months after the hdPDT (p = 0.001; paired t test). The mean choroidal thickness decreased significantly from 365.4 ± 103.0 µm to 284.3 ± 92.5 µm at 12 months (p < 0.001). Abnormal FAF images were present within the irradiated area in all the eyes before the hdPDT. In 5 of 46 eyes, identifiable changes of the FAF images were observed 12 months after hdPDT. None of the eyes had the confluent hypo-FAF type during the follow-up period. Univariate analyses showed that the choroidal thickness before hdPDT correlated significantly with hypo-FAF enlargement (p = 0.005). However, multivariate analyses showed that the association was not significant (p = 0.06). Conclusions: The progression of the RPE damages occurred in approximately one-tenth of the eyes that underwent hdPDT for chronic CSC. The long-term effect of progression of hypo-FAF on visual functions remains to be determined.

To examine 1-year outcomes of metamorphopsia and tangential retinal displacement after epiretinal membrane surgery and identify predictors for metamorphopsia score at 1 year and its improvement from baseline.M-CHARTS were used to measure metamorphopsia. Distances between the intersections of two sets of retinal vessels were measured with infrared or autofluorescence images. Predictors for metamorphopsia scores at 1 year after surgery and their differences from baseline were identified with multivariate regression analysis.Ninety-two eyes of 90 consecutive patients were included. The vertical and horizontal distances continued expanding for 1 year ( P0.001). Both vertical and horizontal metamorphopsia scores improved 3 months after surgery ( P = 0.025 and P0.001, respectively), and horizontal scores continued improving for a year. Horizontal metamorphopsia scores correlated with retinal displacement more strongly than vertical scores. Higher metamorphopsia score at baseline is predictive for that at 1 year. Older age and being male are predictive for less improvement of the score at 1 year from baseline.Metamorphopsia correlates with tangential retinal displacement at 1 year after epiretinal membrane surgery. Horizontal metamorphopsia scores keep improving until 1 year postoperatively. Being male and older age are both independent predictors for poor improvement of metamorphopsia after epiretinal membrane surgery.

A drastic increase in catalyst turnover number (TON) was accomplished in the cross-metathesis of tetrafluoroethylene (TFE) and vinyl ethers. Under a continuous flow of TFE, catalyst Ru7, which contains a seven-membered N-heterocyclic carbene (NHC) ligand, reached a TON of 4100; this is 2 orders of magnitude higher than the highest hitherto reported value. Mechanistic studies revealed that the expanded NHC successfully destabilizes the stable intermediates with a difluorocarbene structure, which strongly promotes the reaction.

To determine the relationship between the subfoveal choroidal thickness (SCT) and intraocular pressure (IOP) following 25-gauge (25G) and 23-gauge (23G) vitrectomy for idiopathic epiretinal membrane (ERM). Retrospective, consecutive, interventional case series. Sixty-two patients undergoing 25G vitrectomy and 56 patients undergoing 23G vitrectomy for ERM participated. SCT was measured using enhanced depth imaging optical coherence tomography and IOP were measured both at baseline and postoperatively. In both groups, the IOPs on day one and one week after surgery were significantly lower than at baseline (P < 0.001 for both). The rates of changes of IOP were significantly greater in 23G compared to 25G on day one (P = 0.026). In 23G the SCTs on day one and one week after surgery were significantly thicker (P < 0.001) than baseline. The rates of changes in SCT between baseline and day one negatively correlated with those of IOP in 23G (r = −0.559, P < 0.001) but no correlation was observed with 25G (r = −0.129, P = 0.316). Choroidal thickness increases soon after 23G vitrectomy for ERM which is probably due to the transient hypotony, however, early SCT change does not appear in 25G vitrectomy. Twenty-five-gauge vitrectomy may have an advantage in minimizing postoperative choroidal changes.

The aim of this multicenter phase 2 trial, Stop Nilotinib (NILSt), was to examine the safety and efficacy of discontinuation of nilotinib in patients with chronic phase (CP)-chronic myelogenous leukemia (CML). Patients with CP-CML who had achieved molecular response (MR4.5) after initiation of imatinib or nilotinib therapy received consolidation therapy with nilotinib 300–400 mg twice daily for up to 24 months. Patients who maintained MR4.5 at 24 months of consolidation therapy proceeded to discontinuation of nilotinib. The study enrolled 149 patients; 112 patients proceeded to consolidation therapy with nilotinib; 90 patients maintained MR4.5 with consolidation therapy, and 87 proceeded to discontinuation of nilotinib. The treatment-free remission (TFR) (MR4.5) rate at both 1 and 3 years after discontinuation of nilotinib was the same, at 60.9% (90% CI 51.6–69.7). Among 34 patients with molecular relapse, nilotinib was resumed in 33 patients; all of them attained MR4.5. There was no significant association between molecular relapse and age, sex, Sokal score, previous interferon-α exposure, duration of tyrosine kinase inhibitors treatment, or trough concentration of nilotinib. With nilotinib, it might be possible to avoid prognostic factors for TFR that exist with imatinib discontinuation. Cessation of nilotinib after two years of consolidation was safe and feasible. Trial registration UMIN000007141.

Extensive exploration of new non-fullerene acceptor materials in organic photovoltaics has led to enhancements in their power conversion efficiency. However, a comprehensive search for new non-fullerene acceptors with a detailed investigation of non-fullerene organic photovoltaic interface geometries has not been performed. In this study, we theoretically searched for new non-fullerene acceptors, modeled the interface of a non-fullerene acceptor and polymer, and estimated electron transfer rates for charge transfer and charge recombination processes via the Marcus formula. By examining more than 1850 candidate materials, promising acceptors were found. The theoretical investigation of the interface geometry revealed that steric hindrance restricts the possible interface geometries. Examination of the electron transfer rates suggested that the charge transfer process is more dominant than the charge recombination one, which is advantageous for high power conversion efficiency.

PURPOSE To investigate the correlations of thickness of three retinal layers with retinal displacement after idiopathic macular hole surgery. STUDY DESIGN Retrospective, consecutive, case series. METHODS 42 eyes of 42 patients undergoing macular hole surgery with internal limiting membrane peeling were studied. Retinal distance was measured with near-infrared images between the optic nerve and the intersection of retinal vessels at four quadrants. Retinal thicknesses of inner retinal layer, inner nuclear layer and outer retinal layer were measured 1000 μm away from the central fovea using Spectralis. RESULTS Retinal distances other than the nasal quadrant decreased postoperatively (p

Vital dyes are frequently used to visualize the internal limiting membrane (ILM) of the neuroretina. This study evaluated and compared the microstructure of the inner retina and visual function with and without brilliant blue G (BBG) staining for ILM peeling during idiopathic epiretinal membrane (ERM) surgery.Retrospective, consecutive, interventional case series.Fifty-five patients (55 eyes) with ERM underwent ILM peeling without dyes (non-dye group) and 55 patients (55 eyes) underwent ILM peeling with BBG staining (BBG group). The logMAR visual acuity (VA) and ganglion cell complex (GCC) thickness were measured using optical coherence tomography at baseline and 12 months after surgery.LogMAR VA improved significantly in both groups at 12 months and the BBG group tended to be better than the non-dye group but with no significant difference between the groups (unpaired t-test, P = 0.490). The average GCC thickness significantly decreased in both groups; however, there was no difference in the rates of change in GCC thickness between the groups. The ratio of GCC thickness to total retinal thickness (%) was significantly higher in the BBG group in the superior quadrant at 12 months postoperatively (P = 0.010).BBG-assisted ERM surgery resulted in better visual improvement and fewer structural changes in the inner retinal layers. BBG-assisted ILM peeling is safe both functionally and anatomically.

A programmable quantum device that has a large number of qubits without fault-tolerance has emerged recently. Variational Quantum Eigensolver (VQE) is one of the most promising ways to utilize the computational power of such devices to solve problems in condensed matter physics and quantum chemistry. As the size of the current quantum devices is still not large for rivaling classical computers at solving practical problems, Fujii et al. proposed a method called "Deep VQE" which can provide the ground state of a given quantum system with the smaller number of qubits by combining the VQE and the technique of coarse-graining [K. Fujii, et al, arXiv:2007.10917]. In this paper, we extend the original proposal of Deep VQE to obtain the excited states and apply it to quantum chemistry calculation of a periodic material, which is one of the most impactful applications of the VQE. We first propose a modified scheme to construct quantum states for coarse-graining in Deep VQE to obtain the excited states. We also present a method to avoid a problem of meaningless eigenvalues in the original Deep VQE without restricting variational quantum states. Finally, we classically simulate our modified Deep VQE for quantum chemistry calculation of a periodic hydrogen chain as a typical periodic material. Our method reproduces the ground-state energy and the first-excited-state energy with the errors up to O(1)% despite the decrease in the number of qubits required for the calculation by two or four compared with the naive VQE. Our result will serve as a beacon for tackling quantum chemistry problems with classically-intractable sizes by smaller quantum devices in the near future., Comment: 18 pages, 5 figures

Patients with central serous chorioretinopathy (CSC) often complain of visual difficulties under low luminance conditions. In this study, we evaluated low luminance visual acuity (LLVA) after half-dose verteporfin photodynamic therapy (hdPDT) in eyes with CSC. The study included eight eyes of eight patients with chronic CSC that underwent hdPDT. The best-corrected visual acuity, LLVA and optical coherence tomography (OCT) findings were evaluated at baseline, and at 1, 3, 6, 9, and 12 months after hdPDT. LLVA was measured at six levels of background luminance. Serous retinal detachment was completely resolved in all eyes. Although the mean LLVA at 1 month did not improve significantly compared to baseline at all luminance levels, significant improvements were observed at 3, 6, 9, and 12 months (p &lt, 0.05). In OCT images, although the ellipsoid zone was not detectable in all eyes before hdPDT, it was observed in 2 eyes at 1 month, in 7 eyes at 3 months, and in all eyes from 6 months. The LLVA and the ellipsoid zone improved similarly with postoperative time courses. In conclusion, hdPDT improves LLVA in eyes with chronic CSC. The recovery of the ellipsoid zone may play a part in improving LLVA after hdPDT.

Optically active small organic molecules are computationally designed using the ChemTS python library developed by Tsuda and collaborators, which utilizes a combined Monte Carlo tree search (MCTS) and recurrent neural network model. Geometry optimization and excited-state calculations are performed for each generated molecule, following which the excitation energy and dissymmetry factors are computed to evaluate the score function in the MCTS process. Using this procedure, molecules not contained in existing databases are generated. Molecules having either high dissymmetry factors or high transition dipole strengths can be generated depending on the choice of the score function. In a single trajectory with 100,000 trials, mutually similar high-scoring molecules are generated frequently after the initial 15,000-20,000 trials. This indicates that it is better to sample high-scoring molecules from several trajectories having a modest number of trials each than from a single trajectory having a large number of trials.

Polymethine dyes have been utilized in various applications, including optical functional materials. The maximum absorption wavelength ( λ max ) of polymethine dyes is the key for designing optical functional materials. However, there have been few theoretical studies on λ max , especially in the near-infrared region. Therefore, using time-dependent density functional theory (TD-DFT), we calculated the excited states of 70 polymethine dyes with λ max ranging in the visible-to-near infrared region. We also compared these calculated λ max values with experimental ones, using linear regression analysis, and confirmed a strong correlation between the experimental and theoretical λ max values when the portion of the Hartree-Fock exchange in exchange–correlation functionals is relatively high. Linear regression analysis revealed that the experimental λ max values of the polymethine dyes can be quantitatively estimated by combining the TD-DFT calculations with the regression curves. Although several polymethine dyes may exhibit different behaviors at λ max , we could categorize these dyes into a few groups and estimate their excitation energies using regression curves suitable for the respective groups.

We theoretically studied the electronic and magnetic properties of the exterior functionalized endohedral metallofullerenes (EMFs) of Gd2@ I h-C80-X (where X is the exterior functional group). Molecular orbital analysis suggests that the presence of unpaired electron on the I h-C80 cage is not favoring the observation of stable species. One of the effective strategies to address this problem is by attaching an exterior functional group to the fullerene cage. Out of the studied exterior functionalized EMFs, we were successful in finding two stable species such as Gd2@ I h-C80-CF3 and Gd2@ I h-C80-C3N3Ph2 with no unpaired spin on the cage. Further, we utilized exterior functional groups such as -CF3 (1) and -C3N3Ph2 (2) to model and to stabilize dinuclear Dy2@ I h-C80 species, and we thoroughly investigated their magnetic properties using ab initio calculations. Within the single-ion paradigm, DyIII ions in 1 and 2 are magnetically anisotropic, and their magnetization-reversal energy barriers are estimated to be ∼698 and ∼705 cm-1, respectively. Furthermore, beyond the single-ion paradigm, i.e., considering a ferromagnetic coupling (∼30 cm-1) between the lanthanide ions and the radical spin, the energy barriers of 1 and 2 are estimated to be 79.8 and 73.0 cm-1, respectively.

Acute panmyelosis with myelofibrosis (APMF) is a rare subtype of acute myeloid leukemia characterized by acute onset of cytopenias and bone marrow fibrosis in the absence of splenomegaly. Because the prognosis of APMF is extremely poor even after chemotherapy, hematopoietic cell transplantation (HCT) has been used to treat APMF. However, the outcome after HCT for APMF remains unclear. To evaluate the outcomes and prognostic factors after HCT as a therapeutic modality for APMF, we retrospectively analyzed the Japanese registration data of 40 APMF patients who received allogeneic and syngeneic HCT between 2005 and 2015. The median age at HCT was 53.5 years (range, 16 to 70). The disease status at HCT was first complete remission (CR1) in 13 patients (33%). The probability of overall survival and the cumulative incidence of relapse at 3 years were 24% and 59%, respectively. Univariate analysis identified that female sex and disease status CR1 at the time of HCT were significantly associated with higher overall survival. Although APMF patients have a poor long-term prognosis even after syngeneic and allogeneic HCT, these data suggested that allogeneic HCT offered a curative option for APMF.

It is essential for the design and optimization of optoelectrical devices to control the heterointerfacial structures of electron-donor and -acceptor materials at the molecular level because it is here that critical photophysical processes occur. In the present study, we have demonstrated that the accommodation of polythiophene and fullerene without any peripheries in one-dimensional nanochannels of a porous coordination polymer (PCP) enabled selective formation of end-on orientation relative to polythiophene–fullerene interfaces. We studied the charge-carrier dynamics of the one-dimensional assemblies of polythiophene and fullerene confined in the PCP. It is noteworthy that a long-lived charge-separated state arises uniquely in the end-on orientation. Theoretical analysis showed a small electron coupling between polythiophene and fullerene in the end-on orientation, suppressing charge recombination and prolonging the charge-carrier lifetime.

This study has proposed a Huckel theory-based extrapolation scheme for estimating the highest occupied molecular orbital (HOMO)-the lowest unoccupied molecular orbital (LUMO) gap of polymers without resorting to periodic boundary condition calculations using plane wave functions with hybrid functionals. The extrapolation scheme similar to ONIOM combines pure density functional theory (DFT) using plane wave functions for polymers and hybrid DFT using Gaussian functions for oligomers. We numerically assessed the scheme for polythiophene and 380 polymers and confirmed its accuracy and efficiency for polymer screening. Therefore, this scheme can be a screening methodology to estimate HOMO-LUMO energy gaps.

The organic cation dynamics in organic–inorganic hybrid perovskites affect the unique physical properties of these materials. To date, the rotational dynamics of methylammonium (CH3NH3+) and formamidinium (CH(NH2)2+) have been studied both experimentally and from first-principles calculations. Recently, a novel hybrid perovskite with large organic cation guanidinium (C(NH2)3+, GA), which exhibited extraordinarily long carrier lifetimes, was reported. In order to analyze physical properties of GA, we examined the detailed rotational potential energy surfaces and rotational energy barriers of GA in cubic-phase GASnI3 and alternative perovskites using first-principles calculations. The analysis revealed that the principal rotations of GA involve six hydrogen bonds between the organic cation and the inorganic framework in the crystals. Our results suggest that GA can effectively passivate under-coordinated iodine ions using its high hydrogen bond capability, which is consistent with the experimental speculati...