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Machine-learning assisted design principle search for singlet fission:an example study of cibalackrot

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npj Computational Materials 2022年第1期8卷 1703-1716页

作者： Fabian Weber Hirotoshi mori Department of Applied Chemistry Chuo University112-8551 Tokyo-toBunkyo-kuKasuga1-13-27Japan Department of Theoretical and Computational Molecular Science Institute for Molecular ScienceOkazaki444-8585Japan

This work uses quantum chemistry calculations and machine learning to explore design rules for singlet fission in a chemical space of four million indigoid *** identify~400,000 derivatives of 2,2′-diethenyl cibalackrot,which theoretically fulfil the energy conditions for exoergic singlet fission above the silicon band gap *** this database with a random forest classifier,we observe that small substituents with positive mesomeric effects and weak negative inductive effects reinforce the desired energetic conditions when placed at specific ***,a subset of molecules that reflects the random forest classifier’s rules are investigated for their quantum chemical properties to translate the desirable structural motifs into wavefunction-based design ***,direct correlations between the energetic condition for singlet fission,the biradical character and the charge and triplet spin density in prominent molecular regions are identified,providing insights that may serve as a guide for singlet fission core structure development.

关键词： singlet quantum classifier

Effects of Carbon Dioxide Control Policy in China by Multi-Regional CGE Model

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Frontiers of Economics in China-Selected Publications from Chinese Universities 2012年第4期7卷 580-603页

作者： Zhengning Pu yasuhisa Hayashiyama School of Economics and Management Southeast University Nanjing 210096 China GraduateSchool of Economics and Management Tohoku University Sendai Miyagi 980-0852 Japan Graduate School of Economics and Management Tohoku University Sendai Miyagi 980-0852Japan

In recent years, China has faced tremendous pressure to reduce carbon dioxide emissions. At the COP 15 United Nations Climate Change Conference in Copenhagen in 2009, China committed itself to achieve a 40%-45% per GDP carbon dioxide emission reduction in the near future. To reach this goal, China is willing to adopt a series of new policies, including attempts to introduce a carbon tax, and to start an energy-resource-tax pilot program in the western provinces. For this research, we constructed a Multi-Regional Computable General Equilibrium model. Then we used six scenarios to evaluate the economic effects and effectiveness of energy-resource tax policy for control of carbon dioxide emissions for different regions of China. The main result of this research is the finding that an ad valorem energy resource tax can reduce carbon dioxide emissions in China. At the same time, fiscal policy might engender different effects in different regions of China. Additionally, this policy is more efficient for controlling petroleum and natural gas resources than it is for coal resources.

关键词： greenhouse gases energy tax Computable General Equilibriummodel

Electrochemical behavior of [UO_2Cl_4]^(2-) in 1-ethyl-3-methylimidazolium based ionic liquids

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Science China Chemistry 2012年第9期55卷 1699-1704页

作者： OGURA Toshinari SASAKI Kotoe TAKAO Koichiro ARAI Tsuyoshi IKEDA yasuhisa Research Laboratory for Nuclear Reactors Tokyo Institute of Technology2-12-1-N1-34 O-okayamaMeguro-kuTokyo 152-8550Japan Department of Materials Science Shibaura Institute of Technology3-7-5 ToyosuKoto-kuTokyo 135-8548Japan Department of Materials and Life Science Seikei University3-3-1 Kichijoji-KitamachiMusashino-shiTokyo 180-8633Japan

In order to examine the chemical form of uranyl species in l-ethyl-3-methylimidazolium （EMI） based ionic liquids, UV-visible absorption spectra of solutions prepared by dissolving [EMI]2[UO2CI4] into a mixture of EMICI and EMIBF4 （50：50 tool%） were measured. As a result, it was confirmed that uranyl species in the mixture of EMICI and EMIBF4 existed as [UO2C14]2-. Cyclic voltammograms （CVs） of [UO2CI4]2- in the mixture were measured at 25 ~C using a Pt working electrode, a Pt wire counter electrode, and an Ag/Ag＋ reference electrode （0.01 M AgNO3, 0.1 M tetrabutylammonium perchlorate in acetonitrile） in a glove box under an Ar atmosphere. Peaks corresponding to one redox couple were observed around -1.05 V （Epc） and -0.92 V （Epa） vs. ferrocene/ferrocenium ion （Fc/Fc＋）. The potential differences between two peaks （AEp） increased from 101 to 152 mV with an increase in the scan rate from 50 to 300 mV s-1, while the （Epc ＋ Epa）/2 value was constant, -0.989 V vs. Fc/Fc＋ regardless of the scan rate. Furthermore, the diffusion coefficient of [UO2C14]2 and the standard rate constant were es- timated to be 3.7× 10^-8 cm^2 s 1 and （2.7-2,8） × 10^-4 cm s-! at 25 ℃. By using the diffusion coefficient and the standard rate constant, the simulation of CVs was performed based on the reaction, [UO2C14]2- ＋ e- = [UO2C14]3-. The simulated CVs were found to be consistent with the experimental ones. From these results, it is concluded that [UO2C14]2- in the mixture of EMIC1 and EMIBF4 is reduced to [UO2C14]3- quasi-reversibly at -0.989 V vs. Fc/Fc＋.

关键词： uranyl chloride ionic liquids electrochemistry cyclic voltammetry

Removing fences from sweep motion videos using global 3D reconstruction and fence-aware light field rendering

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Computational Visual Media 2019年第1期5卷 21-32页

作者： Chanya Lueangwattana Shohei mori Hideo Saito Department of Science and Technology Keio University Institute of Computer Graphics and Vision Graz University of Technology

Diminishing the appearance of a fence in an image is a challenging research area due to the characteristics of fences(thinness, lack of texture, etc.) and the need for occluded background restoration. In this paper, we describe a fence removal method for an image sequence captured by a user making a sweep motion, in which occluded background is potentially observed. To make use of geometric and appearance information such as consecutive images, we use two well-known approaches: structure from motion and light field rendering. Results using real image sequences show that our method can stably segment fences and preserve background details for various fence and background combinations. A new video without the fence, with frame coherence, can be successfully provided.

关键词： video fence video repair diminished reality(DR) structure from motion(SfM) light field rendering(LFR)

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二战前宪法学中的双重法律概念与法治行政

法治现代化研究 2024年第4期8卷 192-200页

作者： [日]毛利透王丹红(译) 日本京都大学法学部西北政法大学行政法学院

法律的概念、依法律行政原理是立宪主义国家的基石。日本虽然继受了德国的立宪主义学说,但关于该基础性概念和原理的内容却未形成通说。为探究其原因,本文梳理了二战前后德国和日本宪法学界六位代表性学者对形式性与实质性法律概念的各... 详细信息

法律的概念、依法律行政原理是立宪主义国家的基石。日本虽然继受了德国的立宪主义学说,但关于该基础性概念和原理的内容却未形成通说。为探究其原因,本文梳理了二战前后德国和日本宪法学界六位代表性学者对形式性与实质性法律概念的各自解读,以及它们对解释依法律行政、法律保留原则的内容、功能产生的不同影响,从而提示了对法律概念、法律保留原则新的理解思路,并以此说明任何理论都是历史的产物,服务于不同时期的宪政体制与不同学者的立宪主张。而不断发展变化的社会现实需要才是推动制度建构与理论发展的内在动力。

关键词：双重法律概念法规法律保留一般性规范

How accurately can we predict synthesis cross sections of superheavy elements？

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Nuclear Science and Techniques 2018年第12期29卷 15-20页

作者： David Boilley Bartholome Cauchois Hongliang Lu Anthony Marchix yasuhisa Abe Caiwan Shen GANIL CEA/DRF-CNRS/IN2P3 Caen France Normandie Universite Unicaen Caen France Irfu-CEA Universite Paris-Saclay Gif-sur-Yvette France RCNP Osaka University Ibaraki-shi Japan School of Science Huzhou University Huzhou 313000China

Synthesis of superheavy elements beyond oganesson is facing new challenges as new target–projectile combinations are necessary. Guidance from models is thus expected for future experiments. However, hindered fusion models are not well established and predictions in the fission barriers span few MeVs. Consequently, predictions are not reliable. Strategies to constrain both fusion hindrance and fission barriers are necessary to improve the predictive power of the models. But, there is no hope to get an accuracy better than one order of magnitude in fusion–evaporation reactions leading to superheavy elements synthesis.

关键词：超重元素合成预言十字节地能模型精确性数量级

Overexpression of the receptor tyrosine kinase EphA4 in human gastric cancers

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World Journal of Gastroenterology 2008年第37期14卷 5650-5656页

作者： Mariko Oki Hiroyuki Yamamoto Hiroaki Taniguchi Yasushi Adachi Kohzoh Imai yasuhisa Shinomura First Department of Internal Medicine Sapporo Medical University School of MedicineSapporo 060-8543 Japan Sapporo Medical University Sapporo 060-8556 Japan

AIM: To clarify the expression and role of Ephrin receptor A4 (EphA4) in gastric cancer in relation to clinicopathological characteristics and the expression of fibroblast growth factor receptor 1 (FGFR1) and ephrin ligands. METHODS: Eleven gastric carcinoma cell lines, 24 paired surgical fresh specimens of gastric adenocarcinoma and adjacent nontumor tissue, 74 conventional formalin-fixed, paraffin-embedded tumor specimens, and 55 specimens spotted on tissue microarray (TMA) were analyzed. Reverse transcription-PCR (RT-PCR), real-time RT-PCR, immunohistochemistry, and cell growth assays were performed. RESULTS: Overexpression of EphA4 mRNA expres-sion was observed in 8 (73%) of 11 gastric cancer cell lines and 10 (42%) of 24 gastric cancer tissues. Over-expression of EphA4, analyzed by immunohistochemistry, was observed in 62 (48%) of 129 gastric cancer tissues. EphA4 overexpression, at the protein level, was significantly associated with depth of invasion and recurrence. EphA4 overexpression was also correlated with FGFR1 overexpression. Patients with EphA4-positive cancer had significantly shorter overall survival periods than did those with EphA4-negative cancer (P = 0.0008). The mRNAs for ephrin ligands were coexpressed in various combinations in gastric cancer cell lines and cancer tissues. Downregulation of EphA4 expression by siRNA in EphA4-overexpressing gastric cancer cell lines resulted in a significant decrease in cell growth. CONCLUSION: Our results suggest that overexpres-sion of EphA4 plays a role in gastric cancer.

关键词： Ephrin receptor A4 Gastric cancer Ephrin Fibroblast growth factor receptor 1 Prognosis

Acute Restraint Stress Augments 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine Neurotoxicity via Increased Toxin Uptake into the Brain in C57BL/6 Mice

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Neuroscience Bulletin 2018年第5期34卷 849-853页

作者： Yasuhide Mitsumoto Atsushi mori Laboratory of Alternative Medicine and Experimental Ther- apeutics Department of Clinical Pharmacy Faculty of Pharmaceutical Sciences Hokuriku University Ho-3 Kana- gawa-machi Kanazawa Ishikawa 920-1181 Japan Department of Perioperative Management System Nagoya University Graduate School of Medicine 65 Tsurumai-cho Showa-ku Nagoya Aichi 466-8550 Japan

As an environmental risk factor, psychological stress may trigger the onset or accelerate the progression of Parkinson＇s disease （PD）. Here, we evaluated the effects of acute restraint stress on striatal dopaminergic terminals and the brain metabolism of 1-methyl-4-phenyl-1,2,3,6-tetrahy- dropyridine （MPTP）, which has been widely used for creating a mouse model of PD. Exposure to 2 h of restraint stress immediately after injection of a low dose of MPTP caused a severe loss of striatal dopaminergic terminals as indicated by decreases in the dopamine transporter protein and dopamine levels compared with MPTP administration alone. Both striatal 1-methyl-4-phenylpyridinium ion （MPP＋） and MPTP concentrations were significantly increased by the application of restraint stress. Striatal monoamine oxidase-B, which catalyzes the oxidation of MPTP to MPP＋, was not changed by the restraint stress. Our results indicate that the enhanced striatal dopaminergic terminal loss in the stressed mice is associated with an increase in the transport of neurotoxin into the brain.

关键词： MPTP MPP+ Mouse model Restraint stress Dopaminergic neuron Degeneration Dopamine transporter Dopamine

Catalytic Conversion of Methanol by Oxidative Dehydrogenation

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Journal of Natural Gas Chemistry 2007年第1期16卷 1-5页

作者： Toshihito Ohtake Tohru mori Yutaka morikawa Department of Electronic Chemistry Interdisciplinary Graduate School of Science and EngineeringTokyo Institute of Technology4259 NagatsutaMidori-kuYokohama 226-8502 Japan

This study investigates the effects of addition of oxygen on the oxidative dehydrogenation （ODH） of methanol when a fluorotetrasilicic mica ion-exchanged with palladium （Pd2^＋-TSM） was used as the catalyst. The reaction proceeded at a very low temperature in the presence of oxygen, and HCOOCH3 was obtained at high selectivity. By calculating the equilibrium conversion, it has been shown that substantial ODH took place for HCOOCH3 production. Consequently, this reaction would make dehydrogenation the dominant reaction at equilibrium. Not all the H dissociated from CH3OH was converted to H20 by oxidation. It has been shown that the H2O was not produced from oxidative dehydrogenation by the direct reaction of CH3OH and O2 when an attempt was made to carry out oxidative dehydrogenation using an isotope oxygen trace method in the gas phase. Therefore, when CHaOH was converted to CO2 and dehydrogenated to HCOOCH3, the C-O bonds were not dissociated.

关键词： C1 chemistry conversion methanol oxidative dehydrogenation catalysis