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AI for organic and polymer synthesis

Science China Chemistry 2024年第8期67卷 2461-2496页

作者： Xin Hong Qi Yang Kuangbiao Liao Jianfeng Pei Mao Chen Fanyang Mo Hua Lu Wen-Bin Zhang Haisen Zhou Jiaxiao Chen Lebin Su Shuo-Qing Zhang Siyuan Liu Xu Huang Yi-Zhou Sun Yuxiang Wang Zexi Zhang Zhunzhun Yu Sanzhong Luo Xue-Feng Fu Shu-Li You Center of Chemistry for Frontier Technologies Department of ChemistryZhejiang UniversityHangzhou 310027China Center of Basic Molecular Science Department of ChemistryTsinghua UniversityBeijing 100084China Guangzhou National Laboratory Guangzhou 510005China Center for Quantitative Biology Academy for Advanced Interdisciplinary StudiesPeking UniversityBeijing 100871China State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceFudan UniversityShanghai 200433China School of Materials Science and Engineering Peking UniversityBeijing 100871China Beijing National Laboratory for Molecular Sciences Center for Soft Matter Science and EngineeringKey Laboratory of Polymer Chemistry and Physics of Ministry of EducationCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China AI for Science(AI4S)-Preferred Program Shenzhen Graduate SchoolPeking UniversityShenzhen 518055China State Key Laboratory of Chemical Biology Shanghai Institute of Organic ChemistryUniversity of Chinese Academy of SciencesChinese Academy of SciencesShanghai 200032China Department of Chemical Sciences National Natural Science Foundation of ChinaBeijing 100085China State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China

Recent years have witnessed the transformative impact from the integration of artificial intelligence with organic and polymer synthesis. This synergy offers innovative and intelligent solutions to a range of classic problems in synthetic chemistry. These exciting advancements include the prediction of molecular property, multi-step retrosynthetic pathway planning, elucidation of the structure-performance relationship of single-step transformation, establishment of the quantitative linkage between polymer structures and their functions, design and optimization of polymerization process, prediction of the structure and sequence of biological macromolecules, as well as automated and intelligent synthesis platforms. Chemists can now explore synthetic chemistry with unprecedented precision and efficiency, creating novel reactions, catalysts, and polymer materials under the datadriven paradigm. Despite these thrilling developments, the field of artificial intelligence(AI) synthetic chemistry is still in its infancy, facing challenges and limitations in terms of data openness, model interpretability, as well as software and hardware support. This review aims to provide an overview of the current progress, key challenges, and future development suggestions in the interdisciplinary field between AI and synthetic chemistry. It is hoped that this overview will offer readers a comprehensive understanding of this emerging field, inspiring and promoting further scientific research and development.

关键词： organic synthesis polymer synthesis machine learning prediction chemical database automated synthesis

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Refining the Regional Aftershocks Catalog of the Ambon Earthquake Mw 6.5 on 26 September 2019 using manual picking and a non-linear algorithm: Preliminary Result 9

Refining the Regional Aftershocks Catalog of the Ambon Earth...

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9th Asian Physics Symposium 2021, APS 2021

作者： Kamaruddin, B. Sahara, D.P. Halauwet, Y. Master Program of Geophysical Engineering Faculty of Mining and Petroleum Engineering Bandung Institute of Technology Indonesia Global Geophysics Research Group Faculty of Mining and Petroleum Engineering Bandung Institute of Technology Indonesia Earth Sciences Graduate Program Faculty of Earth Sciences and Technology Bandung Institute of Technology Indonesia Ternate Indonesia Ambon Indonesia

A destructive earthquake with magnitude Mw 6.5 occurred in Ambon, Indonesia, on 26 September 2019. This earthquake generated an aftershock sequence. In this study, we determined the location of the aftershock sequence using a non-linear algorithm from the Non-Linear Location (NonLinLoc) program. The catalog and waveform data were collected using 11 seismographs from BMKG regional network located around the Maluku archipelago. The data was recorded between 26 September and 18 October 2019. We have manually picked the P-and-S wave phase by using Seisgram2K software. In our preliminary result, we have located about 1,300 events of aftershock sequence with about 8,500 phases of P and S waves. Overall, the location of the focus depth of the aftershock sequence is dominantly distributed in between 5 - 25 km. Approximately ∼70% of the distribution of aftershock locations show a North-South (N-S) oriented pattern from west Seram to Ambon Islands. Meanwhile, about ∼20% of the aftershock's locations are distributed around Ambon Island. Our ongoing and future study is to determine accurate hypocentre location derived from double-difference hypocenter relocation with waveform cross-correlation. © Published under licence by IOP Publishing Ltd.

关键词： Location

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Beyond the Scroll: Eye-Tracking Evaluations on the National Gallery of Indonesia’s Instagram 26th

Beyond the Scroll: Eye-Tracking Evaluations on the National ...

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26th International Conference on Asia-Pacific Digital Libraries, ICADL 2024

作者： Sari, Desy Novita Prameswari, Clarissa Rahmi Anshori, Isa Master’s Program in Library Science Universitas Indonesia Kota Depok Indonesia Department of Library and Information Sciences Universitas Indonesia Kota Depok Indonesia Biomedical Engineering Department School of Electrical Engineering and Informatics Bandung Institute of Technology Bandung Indonesia National Gallery of Indonesia Central Jakarta Indonesia

ISBN: (纸本)9789819608676

Eye-tracking studies focused on art galleries and museums within the realm of Instagram, especially in the Indonesian context, are notably scant. This investigation elucidates the user interaction and experience of the art gallery’s Instagram account, @galerinasional. Employing a quantitative approach, we implemented eye-tracking experiments using the well-known online eye-tracking software RealEye. The study participants were followers of the National Gallery of Indonesia’s (Galnas) Instagram profile, seven women and three men, in two age brackets: 18–24 years (n = 5) and 25–34 years (n = 5). The experimental protocol required participants to execute five tasks centered on locating exhibition details and artwork on the Galnas Instagram platform, with a duration of 100 s allocated to each task. The Participant Quality Grade (PQG), examination duration, optimal browser dimensionality, K-factor mean, gaze and fixation frequencies, and heat maps were determined for the participants. The key findings are as follows. (1) The participants’ PQG scores were predominantly between 4 and 6. (2) Investigative browsing typically exceeded the 100-s limit. (3) The consensus on the ideal browser dimensions hovered around 1,368.6 × 814.8 px. (4) The K-factor mean across participants tended toward K > 0. (5) The average gaze occurrence was 27 items per second for most participants. (6) A noticeable disparity in fixation counts was observed between the two age groups, with individuals aged 25–34 demonstrating prolonged engagement with Galnas’ content. (7) Heat maps accentuated a pronounced concentration on visual content, encompassing photographs, videos, and their associated captions. © The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2025.

关键词： Economic and social effects

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Cascaded-Type Band Alignment of a WBG Perovskite/NBG Perovskite For Heterostructure Solar Cells

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ACS Applied Energy Materials 2024年第8期7卷 3039-3048页

作者： Thakran, Anjali Mohapatra, Anisha Verma, Hemant Hofmann, Mario Ansari, Zeeshan Alam Hanmandlu, Chintam Lu, Chung Hsin Chu, Chih Wei Department of Physics National Taiwan University Taipei106 Taiwan Research Center for Applied Sciences Academia Sinica 128 Academia Road Section 2 Nangang Taipei11529 Taiwan Nano-Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei106 Taiwan Department of Chemical Engineering National Taiwan University Taipei106 Taiwan Department of Photonics National Yang Ming Chiao Tung University Hsinchu City30010 Taiwan College of Engineering Center for Green Technology Chang Gung University Taoyuan City333002 Taiwan

The performance of single-junction mixed-halide perovskite-based solar cells is limited by thermalization and spectral losses. With advanced device architectures, the perovskite/perovskite heterostructure, where two or more photoactive layers are stacked together, can help to minimize these losses. In this work, we conformally transfer printed a narrow-band-gap perovskite over a spin-coated wide-band-gap perovskite layer to form a perovskite/perovskite heterostructure. This heterostructure results in broader spectral coverage and the higher position of the lowest unoccupied molecular orbital (LUMO) level of MAPbBrxI3-x compared to MA0.7FA0.3Pb0.5Sn0.5I3, forming a cascaded energy level alignment between photoactive layers. Additionally, direct evidence of improved morphology has been observed with the transfer-printing technique in heterostructure formation. The bottom layer provides favorable assistance for the growth of the top perovskite near the interface with good coverage and maintains the quality of the film. Thus, the increased crystallinity and reduced grain boundaries lead to less defects. This reduction played a key role in suppressing recombination losses at the interfaces, ultimately leading to improved device performance. These inherent properties have a positive impact on the photovoltaic response of the device, resulting in broader spectral response and power conversion efficiencies (PCEs) of 14.76% in the heterostructure device. A notable improvement is achieved compared to control single-junction devices, which typically have a PCE of nearly 10% with printed-Sn and 12% with spin-Br-based devices. Moreover, the heterostructure-based device exhibits high stability, retaining almost 80% of its initial PCE value for almost 1000 h with proper encapsulation. Our technique can be utilized for designing low-temperature and solution-processed stacked layers, applicable for optoelectronic devices, including light-emitting diodes (LEDs), sensors, and transist

关键词： Perovskite

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An assessment of latrine front-end characteristics and associated surface E. coli indicated faecal contamination in rural Fiji

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Environmental Science and Pollution Research 2024年第40期31卷 52948-52962页

作者： Adhikari, Sabita Anthony, Shylett Baleinamau, Ponipate Coriakula, Jeremaia Daurewa, Thompson Devi, Rachel Gavidi, Sikeli Horwitz, Pierre Hunter, Erin C. Jenkins, Aaron Jupiter, Stacy Lalamacuata, Maria Mailautoka, Kinikoto Mangubhai, Sangeeta Naivalu, Kelera Naivalulevu, Timoci Naivalulevu, Vilisi Nasim, Nabeela Naucunivanua, Sikeli Negin, Joel van Nimwegen, Paul Ratu, Anaseini Ravoka, Mereia Tukana, Andrew van de Vossenberg, Jack Wilson, Donald Thomas, Jacqueline School of Civil Engineering The University of Sydney DarlingtonNSW2006 Australia Fiji Institute of Pacific Health Research College of Medicine Nursing & ampHealth Sciences Fiji National University Hoodless House Suva Fiji Centre for People Place and Planet Edith Cowan University JoondalupWA Australia Department of Public Health Sciences College of Behavioural Social and Health Sciences Clemson University Clemson United States School of Public Health Faculty of Medicine and Health The University of Sydney CamperdownNSW2006 Australia Wildlife Conservation Society Melanesia Program Suva Fiji Wildlife Conservation Society Fiji Program Suva Fiji Talanoa Consulting 42 Knollys Street Suva Fiji Water Supply Sanitation and Environmental Engineering Department IHE Delft Institute of Water Education Delft Netherlands

In Fiji, 90% of the population has access to basic sanitation;however, there are still persistent health risks from endemic faecal-oral diseases such as typhoid fever. There is a need to assess the contribution of existing sanitation facilities in the faecal pathogen transmission pathway. This study was conducted as part of a larger planetary health study across 29 rural communities within five river catchments. This specific research aimed to characterise latrine front-ends, both infrastructure and usage behaviour, and to assess the faecal contamination levels on various frequently contacted latrine surfaces in rural Fiji. A sanitation survey, along with observation and latrine swab sampling, was conducted in households over three phases: baseline (n = 311) (Aug–Dec 2019), endline (n = 262) (Jun–Sep 2022) and an in-depth front-end study (n = 12) (Oct–Nov 2022). Of 311 households, almost all had pedestal-type latrines, predominately cistern-flush (83%), followed by pour-flush (13%), and then hole-type (pit) latrines (4%). Washable latrine floors had significantly higher E. coli densities (6.7 × 102 CFU/25 cm2) compared to non-washable floors (1.3 × 102 CFU/25 cm2) (p = 0.05), despite washable floors indicating improved latrines. The in-depth front-end analysis found that moist latrine surfaces had significantly elevated E. coli densities (1.2 × 103 CFU/25 cm2) compared to the dry ones (14.3 CFU/25 cm2) (p © The Author(s) 2024.

关键词： Escherichia coli

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Critical review on anti-fatigue effects of natural dietary products: Present insights and future trends

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Food Science and Human Wellness 2025年

作者： Syam P.K.Jeepipalli Nidesha Randeni Bin Du Baojun Xu Food Science and Technology Program， Department of Life Sciences， Beijing Normal-Hong Kong Baptist University Department of Agricultural and Plantation Engineering， Faculty of Engineering Technology， The Open University of Sri Lanka Hebei Key Laboratory of Natural Products Activity Components and Function， Hebei Normal University of Science and Technology

Fatigue impacts both mental and physical health， significantly reducing quality of life and daily productivity. Natural bioactive compounds have emerged as promising agents to combat fatigue due to their multifaceted biological activities and minimal side effects. Key mechanisms through which these compounds exert anti-fatigue effects include enhancing energy metabolism， reducing oxidative stress， supporting mitochondrial integrity， modulating the immune response， and regulating neurotransmitter balance. Plant-derived metabolites such as flavonoids， ginsenosides， saponins， and polysaccharides， as well as animal-based peptides and microbial-derived substances， have demonstrated significant potential in alleviating fatigue symptoms in both clinical and preclinical studies. Additionally， fermented products like kefir， fermented rice bran， and yogurt enhance endurance performance， reduce lactate buildup， and improve glycogen storage， further contributing to fatigue mitigation. As consumer interest in natural alternatives grows， future research should prioritize improving the bioavailability， stability， and targeted delivery of these compounds. This review consolidates recent advances in the understanding of anti-fatigue mechanisms of natural products and highlights emerging directions for their development as functional foods and therapeutic agents.

关键词： Anti-fatigue activity plant metabolites animal products microbial products fermented products amino acid

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Demonstration of a Clock Distribution Method using Switching Matrices and a Two-Phase Clock Signal on an FPGA

Demonstration of a Clock Distribution Method using Switching...

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IEEE International Conference on Consumer Electronics (ICCE)

作者： Ayumu Ogura Minoru Watanabe Nobuya Watanabe Information Technology Track Information Technology Electrical Engineering and Mathematical and Data Sciences Program Faculty of Engineering Okayama University Okayama Japan

ISBN: (数字)9798331521165

ISBN: (纸本)9798331521172

Very large-scale Integrations (VLSIs) are vulnerable to radiation, and VLSIs used in high radiation environments such as space environment and nuclear power plants have a short lifetime. Therefore, we are developing radiation-hardened optically reconfigurable gate arrays. Conventional optically reconfigurable gate array VLSIs have a weak point in clock distribution. This problem can be solved by a new clock distribution exploiting reconfigurable switching matrices. However, in this case, the clock skew increases. Therefore, to solve this problem, this paper proposes a new clock distribution method using a two-phase clock signal and switching matrices on an optically reconfigurable gate array VLSI. The proposed clock distribution method has been demonstrated on a Cyclone V FPGA by using a 4-bit counter circuit. This paper presents the demonstration results.

关键词： Integrated optics Optical switches Radiation detectors Logic gates Very large scale integration Adaptive optics Field programmable gate arrays Power generation Clocks Optical arrays

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Design and fabrication of photovoltaics based on MFS (Ag/BaTiO3/silicon p-type) structure

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Materials Science for Energy Technologies 2024年第1期7卷 29-34页

作者： Irzaman Dahrul, M. Rahmani, M. Rukyati, A.M. Samsidar Nurhidayah Deswardani, F. Peslinof, M. Jenie, R.P. Iskandar, J. Wahyuni, Y. Priandana, K. Siskandar, R. Department of Physics Faculty of Mathematics and Natural Sciences IPB University Bogor16680 Indonesia Department of Physics Faculty of Sciences and Technology Jambi University Jambi36361 Indonesia Department of Nutrition Faculty of Health Science and Technology Binawan University East Jakarta13630 Indonesia Department of Computer Engineering Pakuan University Bogor16142 Indonesia Department of Computer Science IPB University Bogor16680 Indonesia Computer Engineering Technology Study Program College of Vocational Studies IPB University West Java Bogor16151 Indonesia

The experiment was carried out by growing BaTiO3 (Undoped or Li-doped) on p-type Si(1 0 0) substrates using the Chemical Solution Deposition (CSD) method and spin coating at a rotational speed of 3000 rpm for 60 s, followed by heating at 850 °C. The characterization results show that the bandgap energy value of the thin film due to lithium doping reduces the bandgap energy value. This is presumably because the donor atom added to a semiconductor causes the allowable energy level to be slightly below the conduction band. The presence of this new band causes the thin film bandgap energy to decrease with a five-valent tantalum dip. The morphological properties showed that the BaTiO3/Si(1 0 0) thin film particles in the deposited lithium had a fairly homogeneous grain. With the addition of lithium acetate as a binder into barium titanate, the grain size is getting smaller because it is suspected that the lithium-ion radius is smaller than the barium-ion radius. Measurement of I-V on the thin film shows that the output voltage value increases with more light intensity hitting the surface of the thin film. The greater the light intensity, the greater the energy of the photons, so the electrons are easier to jump. The three things above (both electrical and morphological properties) conclude that the thin films grown have the potential for photovoltaics. © 2023

关键词： Thin films

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Affordable ESP32-based monitoring system for microbial fuel cells: real-time analysis and performance evaluation (ESP32-based data logger as a monitoring system for microbial fuel cell)

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International Journal of Energy and Water Resources 2024年第2期8卷 199-212页

作者： Indriyani, Y.A. Efendi, R. Rustami, E. Rusmana, I. Anwar, S. Djajakirana, G. Santosa, D.A. Study Program of Soil Sciences Graduate Schools IPB University Bogor Indonesia Department of Mechanical Engineering Faculty of Engineering Universitas Sulawesi Tenggara Kendari Indonesia Department of Physics Faculty of Mathematics and Natural Sciences IPB University Bogor Indonesia Department of Biology Faculty of Mathematics and Natural Sciences IPB University Bogor Indonesia Department of Soil Science and Land Resource Faculty of Agriculture IPB University Bogor Indonesia Biotechnology Center Research and Community Empowerment Institute IPB University Bogor Indonesia

Microbial fuel cells (MFCs) are bioelectrochemical instruments that exploit living microbes as biocatalysts for the conversion of chemical energy stored in the bonds of substrates into electrical energy. Monitoring of current or voltage generation in microbial fuel cells at rigid time intervals is noteworthy. Unfortunately, bioelectrochemical studies are often constrained due to the need for expensive and precise devices for electrochemical measurements. Utilization of low-cost microcontroller as monitoring system can be a considerable solution, compared with data logger that is a high-cost device, or compared with commercial multimeter that have to be used manually in collecting data. In this present work, microbial fuel cells electricity generation was successfully online monitored and the voltage data was also successfully collected using an ESP32 based-data logger. Statistically, there was no significant difference between ESP32 and multimeter in voltage reading, and the average of absolute and relative error values were 0.85 mV and 2.72%, respectively. It suggested that ESP32 could be a possible and low-cost monitoring system for microbial fuel cells bioelectricity generation. Additionally, ADS1115 (an external analogue to digital converter interface to ESP32) has up to four analogue channels, whereas multimeter has just one. In this research, microbial fuel cell powered by isolate KCf1 generated highest voltage value of 789 mV and power density of 541 mW m⁻². © The Author(s), under exclusive licence to Iranian Society of Environmentalists (IRSEN) and Science and Research Branch, Islamic Azad University 2023.

关键词： Biofuel Electricity Electrochemistry Green technology Renewable energy

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Identification of benefits, challenges, and pathways in E-commerce industries: An integrated two-phase decision-making model

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Sustainable Operations and Computers 2023年第1期4卷 200-218页

作者： Gupta, Srikant Kushwaha, Pooja.S. Badhera, Usha Chatterjee, Prasenjit Gonzalez, Ernesto D.R. Santibanez Department of Operations and Decision Sciences Jaipuria Institute of Management Jaipur India Department of Business Analytics Jaipuria Institute of Management Indore India Department of Business Analytics Jaipuria Institute of Management Jaipur India Department of Mechanical Engineering MCKV Institute of Engineering West Bengal 711204 India Post-Doctoral Fellow Management Graduate Program Universidade Paulista Indianópolis Campus Brazil Department of Industrial Engineering and CES 4.0 Faculty of Engineering University of Talca Curico Chile

The e-commerce industry has seen significant growth over the past decade as it focuses on convenience and accessibility, leading to a surge in online shopping with more and more consumers opting for it. At the same time, the e-commerce industry faces various challenges. In order to fully harness the potential of this industry, it is important to identify its benefits and challenges and focus on pathways to mitigate the challenges and harness its growth. This study utilizes the Delphi approach and involves experts from the e-commerce domain to get their opinions to identify the top ten benefits, challenges, and pathways for the e-commerce industry. Analytic Hierarchy Process (AHP) and Criteria Importance Through Intercriteria Correlation (CRITIC) methods are subsequently, employed to prioritize the identified factors. Results of the study revealed that factors such as affordable advertising & marketing;availability and product variety;and Global reachability are the most important benefits, while technological upgradation;returns or refunds;and counterfeit products posed the greatest challenges for the industry. Government compliance check;better relationship with delivery partners;and strong data privacy and online security policies emerged as the best pathways. This study also provides valuable insights to businesses, policymakers, and researchers in the e-commerce industry on how to navigate the benefits, challenges, and pathways of this rapidly growing sector. © 2023

关键词： Electronic commerce

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