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Exploring Reaction Pathways Using Automated Reaction Route Finders

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Exploring Reaction Pathways Using Automated Reaction Route F...

2012年理论与高性能计算化学国际会议

作者： Keiji Morokuma satoshi maeda Fukui Institute for Fundamental Chemistry Kyoto UniversityKyoto 606-8103Japan Cherry L.Emerson Center for Scientific Computation and Department of Chemistry Emory UniversityAtlanta GA 30322USA. The Hakubi Center Kyoto UniversityKyoto 606-8302Japan

Development of efficient and reliable methods for finding transition state （TS） structures on quantum chemical potential energy surfaces （PESs） has been carried out extensively1,2 since ab initio analytical gradient calculations in polyatomic systems became feasible.3 Once a TS structure is obtained,the corresponding reaction path can be computed by the intrinsic reaction coordinate （IRC） method.4 So far,reaction pathways of numerous chemical reactions have been elucidated by calculations of TS and *** methods for finding a TS requires an initial ***,an initial guess structure leads only to a TS structure anticipated from *** find unexpected pathways as well as expected systematically,a search using an automated reaction route finder is necessary.

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Excited-state Roaming Dynamics in Photolysis of NO3 and CH3NH2

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Excited-state Roaming Dynamics in Photolysis of NO3 and CH3N...

中国化学会第十二届全国量子化学会议

作者： Hongyan Xiao satoshi maeda Keiji Morokuma Technical Institute of Physics and Chemistry Chinese Academy of Sciences Department of Chemistry Faculty of ScienceHokkaido University Fukui Institute for Fundamental Chemistry Kyoto University Cherry L.Emerson Center for Scientific Computation and Department of Chemistry Emory University

Transition state theory is one of the most fundamental theories of chemical reaction dynamics,which plays a very important role in understanding chemical reaction ***,in 2004,the study of H2CO photodissociation discovered a new mechanism,named"roaming"mechanism[1],which is different from the conventional transition state *** this discovery it has aroused widespread concern in both experiment and *** roaming pathway was usually found to take place on the ground state until NO3photodissociation into NO+O2 was reported to discover the excited-state roaming mechanism recently[2].The focus of this talk introduces two systems involving excited-state roaming dynamics at the MS-CASPT2 level using the global reaction route mapping *** is NO3→NO+O2,where the direct dissociation on the first excited doublet state(D1)gives the minor vibrationally cold O2,and the indirection dissociation after the nonadiabatic transition to the ground doublet state(D0)produces the major vibrationally hot O2,see Fig.1(A).A series of work[2-5]in combination experimental and theoretical investigation proved that NO3→NO+O2proceeds exclusively by *** other is CH3NH2→CH4+NH(X3Σ-),which involved the intersystem crossing mediated roaming dynamics[6],see Fig.1(B).

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Theoretical Insight into the Wavelength-Dependent Photodissociation Mechanism of Nitric Acid

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Theoretical Insight into the Wavelength-Dependent Photodisso...

中国化学会第30届学术年会-第十八分会：电子结构理论方法的发展与应用

作者： Hongyan Xiao satoshi maeda Keiji Morokuma Technical Institute of Physics and Chemistry Chinese Academy of Sciences Department of Chemistry Faculty of Science Hokkaido University

Nitric acid(HNO)molecule plays animportant role in atmospheric *** on the irradiation wavelength,the photodissociation of HNO has rich photochemical decay *** experiments,pathway 1to give OH(XΠ)+NO(XA)products is an exclusive dissociation channel at the 308 nm;pathway 2 to dissociate OH(XΠ)+NO(1B)is dominant at the 248 nm;pathway 3 to produce O(D)+HONO is open at the 222 nm and becomes primary at the 204 and *** the experiments suggested that the dissociation into O(D)take place on the third excited singlet state(S).HNO+hv→OH(XΠ)+NO(XA)△H°=200kJ/mol(1)→OH(XΠ)+NO(1B)△H°=315kJ/mol(2)→O(D)+HONO(XA’)△H°=490kJ/mol(3)→O(P)+HONO(aA〃)△H°=550kJ/mol(4)→O(P)+HONO(XA’)△H°=300kJ/mol(5)However,till now there is no clear the oretical explanation on HNO ***,we undertook a systematic study on the photodissociation mechanism of HNO at the MS-CASPT2 level using the global reaction route mapping *** results indicated that fission OH(XΠ)+NO(XA)is aprimary pathway on the first exited singlet state(S)potential energy surface(PES)above 308 nm photon energy;elimination OH(XΠ)+NO(1B)is a dominant pathway on the second excited single state(S)PES above 248 nm photon energy;elimination O(D)+HONO is open at 222nm,and becomes predominant upon photoexcitation above204 nm photon energy on the S state;elimination OH(XΠ)+NO(1B)also is yet a dominant pathway on the SPES.

关键词： excited states conical intersection photodissociation MS-CASPT2 nitric acid

Simultaneous detection of the shuttling motion of liquid metal droplets in channels under alternating pressure and capacitive sensor signals

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Microsystems & Nanoengineering 2024年第2期10卷 83-90页

作者： Shinji Bono Ryotaro Nakai satoshi Konishi Research Organization of Science and Technology Ritsumeikan UniversityShigaJapan Ritsumeikan Advanced Research Academy KyotoJapan Ritsumeikan Global Innovation Research Organization Ritsumeikan UniversityShigaJapan Graduate School of Science and Engineering Ritsumeikan UniversityShigaJapan

Implementing a signal-switching mechanism for the selective use of integrated sensors and actuators plays a crucial role in streamlining the functionality of miniaturized ***,a liquid metal droplet(LMD)-based signal-switching mechanism is introduced to achieve such *** modulation with a 100-μm spatial resolution enabled precise control of the position of the LMDs within a *** integrating the channel with asymmetrically structured electrodes,the effect of the shuttle-like movement of LMD on the temporal changes in the overall capacitance was ***,analysis of the capacitive peaks revealed the directional movement of the LMDs,enabling estimation of the position of the LMDs without direct *** addition,we achieved successful signal extraction from the capacitive sensor that was linked to the activated electrodes,thereby enabling selective data *** proposed signal-switching mechanism method achieved a detection accuracy of~0.1 *** sensor’s ability to simultaneously detect the LMD position and generate a signal underscores its significant potential for multiplexing in multisensing systems,particularly in concealed environments,such as in vivo settings.

关键词： liquid thereby integrating

Molecular biomarkers for vascular cognitive impairment and dementia:the current status and directions for the future

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Neural Regeneration Research 2024年第12期19卷 2579-2580页

作者： satoshi Hosoki Perminder SSachdev Centre for Healthy Brain Ageing Discipline of Psychiatry and Mental HealthSchool of Clinical MedicineFaculty of Medicine and HealthUniversity of New South WalesSydneyAustralia Department of Neurology National Cerebral and Cardiovascular CenterOsakaJapan

Dementia is a syndrome with various underlying pathologies acting independently or in concert to cause cognitive *** development of disease-specific treatments and targeted prevention strategies requires precise clinical sub-typing via etiology and pathophysiological ***,recent research advances in biomarkers,especially for Alzheimer's disease(AD)diagnosis,have improved diagnostic precision for dementia.

关键词： prevention diagnosis impairment

Controllable multi-domain semantic artwork synthesis

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Computational Visual Media 2024年第2期10卷 355-373页

作者： Yuantian Huang satoshi Iizuka Edgar Simo-Serra Kazuhiro Fukui Department of Computer Science University of TsukubaTsukuba 305-8577Japan Department of Computer Science and Engineering Waseda UniversityTokyo 169-8050Japan

We present a novel framework for the multidomain synthesis of artworks from semantic *** of the main limitations of this challenging task is the lack of publicly available segmentation datasets for art *** address this problem,we propose a dataset called ArtSem that contains 40,000 images of artwork from four different domains,with their corresponding semantic label *** first extracted semantic maps from landscape photography and used a conditional generative adversarial network(GAN)-based approach for generating high-quality artwork from semantic maps without requiring paired training ***,we propose an artwork-synthesis model using domain-dependent variational encoders for high-quality multi-domain ***,the model was improved and complemented with a simple but effective normalization method based on jointly normalizing semantics and style,which we call spatially style-adaptive normalization(SSTAN).Compared to the previous methods,which only take semantic layout as the input,our model jointly learns style and semantic information representation,improving the generation quality of artistic *** results indicate that our model learned to separate the domains in the latent ***,we can perform fine-grained control of the synthesized artwork by identifying hyperplanes that separate the different ***,by combining the proposed dataset and approach,we generated user-controllable artworks of higher quality than that of existing approaches,as corroborated by quantitative metrics and a user study.

关键词： semantic artwork synthesis generative adversarial network(GAN) datasets non-photorealistic rendering

甲基三氧化铼催化烯烃环化的机理研究（英文）

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甲基三氧化铼催化烯烃环化的机理研究（英文）

第十七届全国金属有机化学学术讨论会

作者：罗一 satoshi maeda Koichi Ohno 大连理工大学化工与环境生命学部 Department of Chemistry Tohoku University

＜正＞The methyltrioxorhenium（MTO）-catalyzed epoxidation of olefin（oxygen transfer）with H2O2 has been a fascinating research topic for a long time because of its not only scientific interest but also industrial *** is arguable whether such oxygen-transfer reaction follows concerted or stepwise *** related mechanistic studies usually imply the rhenium peroxides,such as I in Chart 1,as an active species in the

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甲基三氧化铼催化烯烃环化的机理研究

甲基三氧化铼催化烯烃环化的机理研究

第十七届全国金属有机化学学术讨论会

作者：罗一 satoshi maeda Koichi Ohno 大连理工大学化工与环境生命学部 Tohoku University

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Projected impacts of climate change and anthropogenic effects on habitat distribution of endangered Javan Hawk-Eagle in Indonesia

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Geography and Sustainability 2024年第2期5卷 241-250页

作者： Syartinilia Aryo Adhi Condro satoshi Tsuyuki Department of Landscape Architecture Faculty of AgricultureIPB University(Bogor Agricultural University)Bogor 16680Indonesia International Research Institute for Environment and Climate Change-IPB University Collaborative Research CentreBogor 16128Indonesia Rainforest Alliance DenpasarBali 80227Indonesia Graduate School of Agricultural and Life Sciences The University of TokyoTokyo 113-8657Japan

Changing climate will jeopardize biodiversity,particularly the geographic distribution of endemic *** such species is the Javan Hawk-Eagle(JHE,Nisaetus bartelsi),a charismatic raptor found only on Java Island,***,it is crucial to develop an appropriate conservation strategy to preserve the *** niche modeling is considered a valuable tool for designing conservation plans for the *** provide an ecological niche modeling approach and transfer its model to future climate scenarios for the *** utilize various machine learning algorithms under sustainability and business-as-usual(BAU)scenarios for ***,we investigate the conservation vulnerability of the JHE,capturing multifaceted pressures on the species from climate dissimilarities and human disturbance *** study reveals that the ensemble model performs exceptionally well,with temperature emerging as the most critical factor affecting the JHE *** finding indicates that climate change will have a significant impact on the JHE *** results suggest that the JHE distribution will likely decrease by 28.41%and 40.16%from the current JHE distribution under sustainability and BAU scenarios,***,our study reveals high-potential refugia for future JHE,covering 7,596 km^(2)(61%)under the sustainability scenario and only 4,403 km^(2)(35%)under the BAU ***,effective management and planning,including habitat restoration,refugia preservation,habitat connectivity,and local community inclusivity,should be well-managed to achieve JHE conservation targets.

关键词： Climate change Ecological niche Ensemble model Refugia Javan Hawk-Eagle