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Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

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npj Computational Materials 2021年第1期7卷 619-627页

作者： Qi Gao Gavin O.Jones Mario Motta Michihiko Sugawara Hiroshi CWatanabe Takao Kobayashi Eriko Watanabe yu-ya ohnishi Hajime Nakamura Naoki yamamoto Mitsubishi Chemical Corporation Science&Innovation CenterYokohamaJapan Quantum Computing Center Keio UniversityYokohamaJapan IBM Quantum IBM Research-AlmadenSan JoseCAUSA Materials Informatics Initiative Yokkaichi Research CenterJSR CorporationYokkaichiMieJapan IBM Research-Tokyo TokyoJapan Department of Applied Physics and Physico-Informatics Keio UniversityYokohamaJapan

A quantum chemistry study of the first singlet(S_(1))and triplet(T_(1))excited states of phenylsulfonyl-carbazole compounds,proposed as useful thermally activated delayed fluorescence(TADF)emitters for organic light emitting diode(OLED)applications,was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver(qEOM-VQE)and Variational Quantum Deflation(VQD)algorithms on quantum simulators and *** quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals(HOMO,LUMO)of the TADF *** differences in energy separations between S_(1) and T_(1)(ΔEST)predicted by calculations on quantum simulators were found to be in excellent agreement with experimental *** of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms,respectively,to perform simulations on quantum devices without error *** utilizing state tomography to purify the quantum states and correct energy values,the large errors found for unmitigated results could be improved to differences of,at most,4 mHa with respect to exact ***,excellent agreement could be found between values ofΔEST predicted by quantum simulations and those found in experiments.

关键词： quantum excited occupied

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Effects of uniaxial compressive strain on the electronic- transport properties of zigzag carbon nanotubes

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Nano Research 2016年第5期9卷 1267-1275页

作者： Masato ohnishi Ken Suzuki Hideo Miura Fracture and Reliability Research Institute Graduate School of Engineering Tohoku University Sendai 980-8579 Japan

Recently, substantial attention has been paid to the strain sensitivity of the carbon nanotubes＇（CNTs＇） electronic properties. In this study, the relationships between the geometric structures and electronic states of zigzag CNTs under uniaxial compressive strain were investigated. We found that different factors dominate the electronic states of zigzag CNTs depending on the strain regions： the initial stage of the strain loading, which lasts until column-buckling deformation begins, and the strain regions corresponding to column- and shell-buckling deformations. Because shell-buckling deformation significantly increases the re-orbital angle, the angle between the π orbital axis vectors of adjacent atoms, strong localization of the density of states （LDOS） occurs in the buckled area. We also analyzed the current able to pass through deformed CNTs using a tight-binding-based Green＇s function approach and determined that the current can be significantly suppressed by applying uniaxial compressive strain. Our method of predicting the electronic state of a deformed CNT based on the π-orbital angle is expected to be useful for predicting the electronic properties of CNT-based electronic devices and sensors.

关键词： carbon nanotube strain buckling deformation Green's function method electronic-transport property

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Role of gut microbiota and Toll-like receptors in nonalcoholic fatty liver disease

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World Journal of Gastroenterology 2014年第23期20卷 7381-7391页

作者： Kouichi Miura Hirohide ohnishi Department of Gastroenterology Akita University Graduate School of MedicineAkita 010-8543Japan

Emerging data have shown a close association between compositional changes in gut microbiota and the development of nonalcoholic fatty liver disease(NAFLD).The change in gut microbiota may alter nutritional absorption and *** addition,gut microbiota are a source of Toll-like receptor(TLR)ligands,and their compositional change can also increase the amount of TLR ligands delivered to the *** ligands can stimulate liver cells to produce proinflammatory ***,the gut-liver axis has attracted much interest,particularly regarding the pathogenesis of *** abundance of the major gut microbiota,including Firmicutes and Bacteroidetes,has been considered a potential underlying mechanism of obesity and NAFLD,but the role of these microbiota in NAFLD remains *** reports have demonstrated that certain gut microbiota are associated with the development of obesity and *** instance,a decrease in Akkermansia muciniphila causes a thinner intestinal mucus layer and promotes gut permeability,which allows the leakage of bacterial *** to increase Akkermansia muciniphila improve the metabolic parameters in obesity and *** children,the levels of Escherichia were significantly increased in nonalcoholic steatohepatitis(NASH)compared with those in obese *** can produce ethanol,which promotes gut ***,normalization of gut microbiota using probiotics or prebiotics is a promising treatment option for *** addition,TLR signaling in the liver is activated,and its downstream molecules,such as proinflammatory cytokines,are increased in *** data,TLR2,TLR4,TLR5,and TLR9 have been shown to be associated with the pathogenesis of ***,gut microbiota and TLRs are targets for NAFLD treatment.

关键词： Nonalcoholic fatty liver disease Nonalcoholic steatohepatitis Gut microbiota Toll-like receptor Probiotics Prebiotics

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Special focus on advances in disturbance/uncertainty estimation and attenuation techniques with applications

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Science China(Information Sciences) 2018年第7期61卷 180-181页

作者： Shihua LI Lei GUO Kouhei ohnishi Southeast University Beihang University Keio University

Disturbances and uncertainties exist in most engineering systems and always result in adverse effects on the control performances of closed-loop *** design and analysis of nonlinear control systems under disturbances is an active research topic in control systems *** advanced disturbance/uncertainty estimation and attenuation(DUEA)techniques have been developed to deal with systems in the presence of various disturbances and parametric uncertainties,e.g.,stochastic control,

关键词： Special focus on advances in disturbance/uncertainty estimation and attenuation techniques with applications

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Long-Range Surface Plasmon Polaritons Guided by a Thin Metal Stripe

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Chinese Physics Letters 2007年第6期24卷 1626-1628页

作者：饶轶刘仿黄翊东 DAl ohnishi 彭江得 State Key Laboratory of Integrated Optoelectronics Department of Electronic Engineering Tsinghua University Beijing 100084 Optical Device Research and Development Centre ROHM 21 Mizosaki-Cho Saiin Ukyo-Ku Kyoto 615-8585 Japan

A long-range surface plasmon polariton （LRSPP） waveguide consisting of a 15nm thick gold stripe embedded in a homogeneous polymer BCB is reported. LRSPPs are excited by TM-mode input light successfully using an end-fire method. By scanning the output coupling fibre, the near field of the LRSPP is measured. The propagation loss of as low as 2.34 dB/mm is demonstrated.

关键词： GAP WAVE-GUIDES RESONANCE FILMS WAVELENGTHS

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Implicit Discontinuous Galerkin Method for RANS Simulation Utilizing Pointwise Relaxation Algorithm

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Communications in Computational Physics 2010年第3期7卷 510-533页

作者： Kanako yasue Michiko Furudate Naofumi ohnishi Keisuke Sawada Department of Aerospace Engineering Graduate School of EngineeringTohoku UniversitySendai 980-8579Japan

An efficient implicit procedure for the Discontinuous Galerkin (DG) methodis developed utilizing a pointwise relaxation algorithm. In the pointwise relaxation,those contributions from the degrees of freedom in own computational cell are accounted for in the implicit matrix inversion. The resulting scheme is shown to be stablewith very large CFL numbers for both the Euler and the Navier-Stokes equations fortypical test problems. In order to achieve a faster convergence, efforts are also madeto reduce computing time of the present method by utilizing a p-multigrid schemeand also by solving a simplified matrix instead of a fully loaded dense matrix in theimplicit matrix inversion. A superior performance of the present implicit DG methodon the parallel computer using up to 128 PEs is shown in terms of readily achievablescalability and high parallel efficiency. The RANS simulation of turbulent flowfieldover AGARD-B model is carried out to show the convergence property and numericalstability of the present implicit DG method for engineering applications.

关键词： Discontinuous Galerkin method pointwise relaxation implicit scheme viscous compressible flow

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Short-term intravenous interferon therapy for chronic hepatitis B

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World Journal of Gastroenterology 2008年第19期14卷 3038-3043页

作者： Hiroaki Okushin Toru ohnishi Kazuhiko Morii Koichi Uesaka Shiro yuasa Department of Internal Medicine Himeji Red Cross Hospital

AIM:To investigate the therapeutic efficacy of short- term, multiple daily dosing of intravenous interferon (IFN) in patients with hepatitis B e antigen (HBeAg)-positive chronic hepatitis B. METHODS:IFN-β was intravenously administered at a total dose of 102 million international units (MIU) over a period of 28 d in 26 patients positive for HBeAg and HBV-DNA. IFN-beta was administered at doses of 2 MIU and 1 MIU on d 1, 3 MIU twice daily from d 2 to d 7, and 1 MIU thrice daily from d 8 to d 28. Patients were followed up for 24 wk after the end of treatment. RESULTS:Six months after the end of the treatment, loss of HBV-DNA occurred in 13 (50.0%) of the 26 patients, loss of HBeAg in 9 (34.6%), development of anti-HBe in 10 (38.5%), HBeAg seroconversion in 8 (30.8%), and normalization of alanine aminotransferase (ALT) levels in 11 (42.0%). CONCLUSION:This 4-wk long IFN-β therapy, which was much shorter than conventional therapy lasting 12 wk or even more than 1 year, produced therapeutic effects similar to those achieved by IFN-α or pegylated- IFN-α (peg-IFN). Fewer adverse effects, greater efficacy, and a shorter treatment period led to an improvement in patients’ quality of life. IFN-β is administered intravenously, whereas IFN-α is administered intramuscularly or subcutaneously. Because both interferons are known to bind to an identical receptor and exert antiviral effects through intracellular signal transduction, the excellent results of IFN-β found in this study may be attributed to the multiple doses allowed by the intravenous route.

关键词： Chronic hepatitis B Hepatitis B e antigen Hepatitis B virus Interferon beta Multiple daily dosing Short-term treatment Intravenous injection

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Assessment of Cervical Screw Trajectory Using 3-Dimensional Software Planning

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Open Journal of Modern Neurosurgery 2015年第1期5卷 6-11页

作者： yu-Ichiro ohnishi Koichi Iwatsuki Toshiki Yoshimine Department of Neurosurgery Osaka University Medical School Suita Japan

Objective: It is important and helpful for surgeons to understand the correlation between spinal anatomy and screw trajectory before surgery. We aimed to assess a simple technique using 3D imaging software available on the hospital intranet for visual and quantitative feedback to prepare surgeons for an appropriate entry point and safe trajectory when placing cervical screws. Methods: A total of 59 cervical screws were inserted from C1 to T1 in 12 consecutive patients using this technique. First, a single CT optimal slice was selected from 3D CT images of the cervical spine to determine the intervals of bilateral entry points and lateral angle. Next, this 3D image was rotated to the lateral angle. Finally, bone was cut out on the entry point using subtractive manipulation, which removed the core of the pedicle or lateral mass. Screw trajectory was indicated, and surgeons could assess the correlation between surface landmarks, spinal anatomy, and screw trajectory. Posterior cervical fusion was performed using fluoroscopy. Postoperative outcomes and incidence of complications were retrospectively assessed. Results: One perforation (1.4%) was identified on postoperative CT images. No vascular injuries occurred. Differences in the intended entry point location and lateral angle of the screw from actual postoperative values were 1.49 ± 1.23 mm and 5.46。 ± 4.46。, respectively. Conclusions: A novel 3D CT imaging assessment underwent in cervical screw fixation. This technique is easily accessible on the hospital intranet and provides training in cervical screw placement for fellows. Surgeons can simulate screw placement and share surgical strategy.

关键词： Cervical Screw Trajectory 3D CT Planning Simulation Training

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Depletion of Glial Cell Line-Derived Neurotrophic Factor by Disuse Muscle Atrophy Exacerbates the Degeneration of Alpha Motor Neurons in Caudal Regions Remote from the Spinal Cord Injury

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Neuroscience & Medicine 2014年第5期5卷 214-221页

作者： yu-Ichiro ohnishi Koichi Iwatsuki Toshiki Yoshimine Department of Neurosurgery Osaka University Medical School Suita Japan

We have been previously reported that disuse muscle atrophy exacerbates both motor neuron (MN) degeneration in caudal regions remote from a spinal cord injury, and decrease in glial cell line-derived neurotrophic factor (GDNF) protein level in paralyzed muscle. In this study we found that disuse muscle atrophy exacerbated the decrease in GDNF protein level in the L4/5 spinal cord, which was not immunopositive for GDNF. Our results were consistent with the fact that in the lumbar spinal cord of rats with mid-thoracic contusion, GDNF expression was not detected, while expression of GDNF receptors (GFRα1 and RET) was. Our study showed that administration of exogenous recombinant GDNF into the atrophic muscle partially rescued α-MN degeneration in the L4/5 spinal cord. These results suggest that the depletion of GDNF protein by muscle atrophy exacerbates α-MN degeneration in caudal regions remote from the injury.

关键词： Disuse Muscle Atrophy Motor Neuron Degeneration Glial Cell Line-Derived Neurotrophic Factor

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Study on adsorption behavior of cesium using ammonium tungstophosphate(AWP)-calcium alginate microcapsules

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Science China Chemistry 2012年第9期55卷 1719-1725页

作者： WU yan MIMURA Hitoshi NIIBORI yuichi ohnishi Takashi KOyaMA Shinichi WEI yueZhou School of Nuclear Science and Engineering Shanghai Jiao Tong UniversityShanghai 200240China Graduate School of Engineering Tohoku University Aramaki-Aza-Aoba 6-6-01-2Sendai980-8579Japan Japan Atomic Energy Agency 4002 NaritaO-arai-machiIbaraki311-1393Japan

A functional microcapsule was prepared by encapsulating the fine crystalline ammonium tungstophosphate （AWP） in calcium alginate polymer （CaALG）. The characterization of AWP-CaALG microcapsule was examined by SEM and EPMA. The ad- sorption behavior of Cs（Ⅰ）, Rb（Ⅰ）, Sr（Ⅱ）, Pd（II）, Ru（Ⅲ）, Rh（Ⅲ）, La（Ⅲ）, Ce（Ⅲ）, Dy（Ⅲ） and Zr（IV） was investigated by the batch method. The batch experiments were carried out by varying the shaking times, HNO3 concentration, and initial concen- tration of metal ions. Relatively large K＋ values above 105 cm3/g for Cs（I） were obtained in the range of 0.1-5 M HNO3, re- sulting in a separation factor of Cs/Rb exceeding 102. In contrast, the K＋ values of Sr（II）, Pd（II）, Ru（Ⅲ）, La（Ⅲ）, Dy（Ⅲ）, Ce（Ⅲ） and Zr（IV） were considerably lower than 50 cm3/g. The K＋ value of Cs（1） decreased in the order of the coexisting ions, H＋〉 Na＋〉〉 NH4＋, and a linear relationship with a slop of about -1 was obtained between log Kd and log [NH4＋] （[NH4＋] 〉 0.01 M） The adsorption of Cs（I） was found to be controlled by chemisorption mechanism, and followed a Langmuir-type adsorption equation. A high uptake percentage of 99.4% for Cs（I） was obtained by using the dissolved solutions of spent fuel from FBR-JOYO （JAEA）.

关键词： cesium high level liquid waste (HLLW) ammonium tungstophosphate alginate microcapsule adsorption

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