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Exploiting the quantum mechanically derived force field for functional materials simulations

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npj Computational Materials 2021年第1期7卷 1405-1413页

作者： Alexey Odinokov Alexander Yakubovich Won-Joon son Yongsik Jung Hyeonho Choi Samsung R&D Institute Russia(SRR) Samsung Electronics12 Dvintsev StreetMoscow 127018Russia Data and Information Technology Center Samsung ElectronicsHwaseong 18448Korea Samsung Advanced Institute of Technology(SAIT) Samsung Electronics130 Samsung-roYeongtong-guSuwon 16678Korea

The computational design of functional materials relies heavily on large-scale atomistic *** simulations are often problematic for conventional classical force fields,which require tedious and time-consuming parameterization of interaction *** problem can be solved using a quantum mechanically derived force field(QMDFF)—a system-specific force field derived directly from the first-principles *** present a computational approach for atomistic simulations of complex molecular systems,which include the treatment of chemical reactions with the empirical valence bond *** accuracy of the QMDFF is verified by comparison with the experimental properties of liquid *** illustrate the capabilities of our methodology to simulate functional materials in several case studies:chemical degradation of material in organic light-emitting diode(OLED),polymer chain packing,material morphology of organometallic *** presented methodology is fast,accurate,and highly automated,which allows its application in diverse areas of materials science.

关键词： functional field quantum

Contribution of Genomics to Gene Discovery in Plant Abiotic Stress Responses

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Molecular Plant 2012年第6期5卷 1176-1178页

作者： Yun Ma Feng Qin Lam-son Phan Tran Key Laboratory of Plant Molecular Physiology Institute of BotanyChinese Academy of SciencesBeijing100039Chlna Signaling Pathway Research Unit Plant Science CenterRIKEN Yokohama Institute1-7-22Suehiro-choTsurumiYokohama 230-0045Japan

Sustaining agricultural production under adverse environ- mental conditions, such as drought and high salinity, rep- resents a major challenge. The discovery of key genes and signal transduction pathways underlying plant responses to environmental stress will play an important role in devel- oping strategies for the genetic improvement of crops to address this challenge. Crop functional genomics has greatly contributed to the identification of abiotic stress-related genes. Current advances in genomic technologies now pro- vide effective and high-throughput methods for identifying stress-related genes at a genome-wide level, especially with the availability of the complete genomic sequence of several model and crop plant species. The development of genetic database resources has allowed bioinformatic approaches to identify stress-tolerant gene families across species based on homology and synteny. Additionally, genome-wide associa- tion studies （GWAS） for complex trait loci in crops have facili- tated the discovery of critical stress-related genes and their favorable alleles.

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Distributions of Sasang constitutions and six syndromes in patients with functional dyspepsia and healthy subjects

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Journal of Traditional Chinese Medicine 2013年第5期33卷 626-629页

作者： Junghyo Cho Yochan Ahn Dongsoo Lee Changgue son Liver and Immunology Research Center Daejeon Oriental Hospital of Daejeon University Department of Health Service Management Daejeon University Department of Internal Medicine Daejeon St. Mary's Hospita The Catholic University of Korea

OBJECTIVE:To investigated the characteristics of patients with functional dyspepsia(FD)in terms of Sasang constitutional ***:A total of 116 patients with FD were recruited based on diagnosis by gastroscopy and symptomatic *** distributions of Sasang constitutions and six syndromes in terms of TKM theory in the patients was compared with those from 1423 healthy ***:The distribution of Sasang constitutions for the patients with FD significantly differed from that for healthy subjects,especially among women;36.7%vs 45.6%for Taeumin,28.9%vs 33.9%for Soumin,and 34.4%vs 20.4%for *** results assumed a high prevalence in Soyangin women(around 1.7 folds),and Soumin(45.2%),inparticular,had a high prevalence of"deficiency and coldness of spleen and stomach"compared with Taeumin(14.9%)and Soyangin types(15.7%).CONCLUSION:This study identified a trend for the frequency of FD and the Sasang *** findings may provide new ideas for the study of prevention and management of FD.

关键词： Dyspepsia Sasang constitution Syndrome differentiation Medicine Chinese traditional Medicine Korean traditional

Exploring the Interplay between Job Stress,Work Performance,and Attitudes toward Professional Psychological Help among Employees

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International Journal of Mental Health Promotion 2024年第7期26卷 531-545页

作者： Cong Minh Le son Van Huynh Ky Luu Quynh-Nhi Ngoc ho Van Thi Le Nguyen Vinh-Long Tran-Chi Center for Mental Health Research and Support University of Social Sciences and HumanitiesVietnam National University Ho Chi Minh CityHo Chi Minh City700000Vietnam Faculty of Psychology Ho Chi Minh City University of EducationHo Chi Minh City700000Vietnam Faculty of Tourism College of BusinessUniversity of Economics Ho Chi Minh CityHo Chi Minh City700000Vietnam Scientific Management Department Dong A UniversityDa Nang500000Vietnam

Objective:This study explores the interplay between job stress,job-related factors,work performance,and attitudes toward seeking professional psychological help among Vietnamese ***:A total of 374 employees in Vietnam were surveyed using random sampling and an online questionnaire from November 07 to November 28,*** data and self-reported from three scales:The New Job Stress Scale(NJSS),Work Performance(WP),and Attitudes Toward Seeking Professional Psychological Help(ATSPPH_SF)were ***:Significant variations were found across several variables,including forms of work,operating hours,education levels,monthly income,numbers of daily working hours,and the presence of a psychological counseling department within the *** analysis has highlighted direct relationships between key latent *** who were more open to seeking professional help tended to report higher levels of job *** negative relationship was found between job stress and attitudes toward seeking professional ***,work effort was positively associated with work *** analyses revealed the influence of co-worker support on role expectation conflict and work effort,role expectation conflict and work-life balance,as well as interactions between role expectation conflict and attitudes needed toward seeking professional *** analyses showed that work effort mediated relationships between openness to seeking professional help,co-worker support,work-life balance,role expectation conflict,and work *** toward seeking professional help also mediated relationships between work-life balance,job stress,and work ***:The study highlights the complex dynamics surrounding job stress,job-related factors,work performance,and attitudes toward seeking professional psychological help among Vietnamese *** highlights the importance of addressing help-seeking barriers,promoting work engagement

关键词： Stress co-worker support work-life balance role expectation conﬂict professional psychological help-seeking

Developmental process of the arcuate fasciculus from infancy to adolescence: a diffusion tensor imaging study

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Neural Regeneration Research 2016年第6期11卷 937-943页

作者： Hyeong Jun Tak Jin Hyun Kim Su Min son Department of Physical Medicine and Rehabilitation School of Medicine Yeungnam University

We investigated the radiologic developmental process of the arcuate fasciculus（AF） using subcomponent diffusion tensor imaging（DTI） analysis in typically developing volunteers. DTI data were acquired from 96 consecutive typically developing children, aged 0–14 years. AF subcomponents, including the posterior, anterior, and direct AF tracts were analyzed. Success rates of analysis（AR） and fractional anisotropy（FA） values of each subcomponent tract were measured and compared. AR of all subcomponent tracts, except the posterior, showed a significant increase with aging（P 〈 0.05）. Subcomponent tracts had a specific developmental sequence： First, the posterior AF tract, second, the anterior AF tract, and last, the direct AF tract in identical hemispheres. FA values of all subcomponent tracts, except right direct AF tract, showed correlation with subject＇s age（P 〈 0.05）. Increased AR and FA values were observed in female subjects in young age（0–2 years） group compared with males（P 〈 0.05）. The direct AF tract showed leftward hemispheric asymmetry and this tendency showed greater consolidation in older age（3–14 years） groups（P 〈 0.05）. These findings demonstrated the radiologic developmental patterns of the AF from infancy to adolescence using subcomponent DTI analysis. The AF showed a specific developmental sequence, sex difference in younger age, and hemispheric asymmetry in older age.

关键词： tracts tensor younger older developmental maturation typically asymmetry anisotropy fractional

Motor function outcomes of pediatric patients with hemiplegic cerebral palsy after rehabilitation treatment:a diffusion tensor imaging study

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Neural Regeneration Research 2015年第4期10卷 624-630页

作者： Jin Hyun Kim Yong Min Kwon Su Min son Department of Physical Medicine and Rehabilitation School of MedicineYeungnam University

Previous diffusion tensor imaging （DTI） studies regarding pediatric patients with motor dys-function have conifrmed the correlation between DTI parameters of the injured corticospinal tract and the severity of motor dysfunction. There is also evidence that DTI parameters can help predict the prognosis of motor function of patients with cerebral palsy. But few studies are re-ported on the DTI parameters that can relfect the motor function outcomes of pediatric patients with hemiplegic cerebral palsy after rehabilitation treatment. In the present study, 36 pediatric patients with hemiplegic cerebral palsy were included. Before and after rehabilitation treatment, DTI was used to measure the ifber number （FN）, fractional anisotropy （FA） and apparent dif-fusion coefifcient （ADC） of bilateral corticospinal tracts. Functional Level of Hemiplegia scale （FxL） was used to assess the therapeutic effect of rehabilitative therapy on clinical hemiplegia. Correlation analysis was performed to assess the statistical interrelationship between the change amount of DTI parameters and FxL. DTI ifndings obtained at the initial and follow-up evalua-tions demonstrated that more affected corticospinal tract yielded signiifcantly decreased FN and FA values and signiifcantly increased ADC value compared to the less affected corticospinal tract. Correlation analysis results showed that the change amount of FxL was positively correlated to FN and FA values, and the correlation to FN was stronger than the correlation to FA. The results suggest that FN and FA values can be used to evaluate the motor function outcomes of pediatric patients with hemiplegic cerebral palsy after rehabilitation treatment and FN is of more signiif-cance for evaluation.

关键词： nerve regeneration cerebral palsy corticospinal tract diffusion tensor hemiplegia motor rehabilitation neural regeneration

Effect of Land Use Change on Runoff and Sediment Yield in Da River Basin of hoa Binh province, Northwest Vietnam

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Journal of Mountain Science 2015年第4期12卷 1051-1064页

作者： NGO Thanh son NGUYEN Duy Binh Rajendra Prasad SHRESTHA Asian Institute of Technology Faculty of Land Resources Management Vietnam National University of Agriculture Faculty of Information Technology Vietnam National University of Agriculture

The objective of this study was to assess runoff discharge and sediment yield from Da River Basin in the Northwest of Vietnam using Soil and Water Assessment Tools(SWAT) *** SWAT model was calibrated and validated using the observed monthly stream flows and sediment yield at selected gauging *** results indicated that SWAT generally performs well in simulating runoff and sediment yield according to Nash-Sutcliffe efficiency(NSE), Observation's standard deviation ratio(RSR), and percent bias(PBIAS) *** runoff, the values of NSE, RSR, and PBIAS were 0.98,0.02, and 3.69 during calibration period and 0.99,0.01, and 1.56 during validation period, *** sediment yield, the efficiency was lower than the value of NSE, RSR, and PBIAS during calibration period were 0.81, 0.19, and-4.14 and 0.84, 0.16, and-2.56 during validation period, *** results of the study indicated that the vegetation status has a significant impact on runoff and sediment *** in land use type between 1995 and2005 from forest to field crop and urban strongly contributed to increasing the average annual runoff from 182.5 to 342.7 mm and sediment yield from101.3 to 148.1 ton-1 *** 2005 and 2010, adecrease of both runoff(from 342.7 to 167.6 mm) and sediment yield(from 148.1 to 74.0 ton-1 ha) was due to the expansion of forested area and application of soil conservation *** results of this study are important for developing soil and water conservation programs, extending future SWAT modelling studies and disseminating these results to other regions in Vietnam.

关键词： Land use change Hydrology Soil erosion Soil and Water Assessment Tools(SWAT) Da River Basin

horizontal distribution of Changjiang Diluted Water in summer inferred from total suspended sediment in the Yellow Sea and East China Sea

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Acta Oceanologica Sinica 2015年第12期34卷 44-50页

作者： LEE Dong-Kyu KWON Jae-Il son Seung Hyun Pusan National University Coastal Disaster Research Center Korea Institute of Ocean Science and Technology China-Korea Joint Ocean Research Center Cooperative Institute for Research in the Atmosphere Colorado State University

During the summer in the Yellow Sea and East China Sea, the resuspension of the bottom sediment is obstructed by strong stratification and, as a result, the concentration of total suspended sediment（TSS） can be used as an excellent tracer for Changjiang Diluted Water（CDW）. To analyze the spatial and temporal variations of the CDW distribution, the monthly mean TSS from Moderate Resolution Imaging Spectroradiometer（MODIS） ocean color data are constructed and are converted to salinity using the relationship between salinity observed from AQUARIUS and TSS. The process produces the detailed horizontal distribution of salinity with very high resolution（1 km）. From monthly mean salinity map from 2002 to 2012 in July and August, the expansion patterns of CDW are analyzed. The southerly wind in July and southeasterly wind in August transport the CDW eastward and northeastward, respectively. It is found that the yearly variation of the expansion of CDW toward the southern sea area of Korea is mostly due to the variation of southerly wind and the fluctuations of fresh water discharge into the Changjiang estuary show relatively little impact on the eastward extend of CDW. When 11-year mean（from2002 to 2012） salinity map in August is compared with World Ocean Atlas 2013, it is revealed that wind in August strengthened six times from 1994 and it causes the expansion of CDW extended 150 km further eastward.

关键词： Yellow and East China Seas Changjiang diluted water total suspended sediment MODIS

The effect of fertilization on early growth of konara oak and Japanese zelkova seedlings planted in a harvested pitch pine plantation

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Journal of Forestry Research 2016年第4期27卷 863-870页

作者： A-Ram Yang Jaehong Hwang Min Seok Cho Yowhan son Forest Practice Research Center National Institute of Forest Science Department of Environmental Science and Ecological Engineering Graduate School Korea University

We determined a suitable amount of fertilizer for konara oak（Quercus serrata） and Japanese zelkova（Zelkova serrata） planted in a harvested pitch pine（Pinus rigida） plantation. Two-year-old bare-root seedlings of konara oak and one-year-old containerized seedlings of Japanese zelkova were planted in April 2011. Three plots were established for each tree species to evaluate each of three fertilization applications. Solid compound fertilizer（N：P：K = 3：4：1） was applied yearly in three amounts（control： no fertilization, F1： 180 kg ha-1, and F2：360 kg ha-1）, every May from 2011 to 2013. We measured the root collar diameter and height, and analyzed the compartmental N and P concentrations. Compartmental N concentrations of konara oak and Japanese zelkova were not consistent based on amount of fertilization. however,the compartmental P concentrations of konara oak and Japanese zelkova were significantly different in the order of F2, F1, and control. Although the differences in growth of konara oak appeared after 3 years of fertilization,Japanese zelkova showed differences after only 2 years of fertilization owing to differences in seedling type. Growth of konara oak was affected by fertilization at F1 and F2 in2013. however, growth of Japanese zelkova was affected only at F2. Nutrient demand of Japanese zelkova appeard to be higher than that of konara oak, at least during the early growing period. Results from this study could be practically used in harvested pitch pine plantations to determine appropriate fertilization regimes.

关键词： fertilization Japanese plantation fertilizer pitch planted seedling practically collar yearly