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XMe - Xiamen Molecular Electronics Code:An Intelligent and Open-Source Data Analysis Tool for Single-Molecule Conductance Measurements

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Chinese Journal of Chemistry 2024年第3期42卷 317-329页

作者： Zhichao Pan Gang Dong Chi Shang Ruihao Li Tengyang Gao Luchun Lin Huicong Duan Xiaohui Li Jie Bai Yilin Lai Wenfeng Wu Jia Shi Junyang Liu Wenjing Hong State Key Laboratory of physical Chemistry of Solid Surfaces College of Chemistry and Chemical Engineering & Institute of Artificial IntelligenceXiamen UniversityXiamenFujian361005 China School of Artificial Intelligence Guilin University of Electronic TechnologyGuilinGuangxi541004 China

Charge transport characterization of single-molecule junctions is essential for the fundamental research of single-molecule physical chemistry and the development towards single-molecule electronic devices and circuits. Among the single-molecule conductance characterization techniques,the single-molecule break junction technique is widely used in tens of worldwide research laboratories which can generate a large amount of experimental data from thousands of individual measurement cycles. However,data interpretation is a challenging task for researchers with different research backgrounds,and the different data analysis approaches sometimes lead to the misunderstanding of the measurement data and even reproducibility issues of the measurement. It is thus a necessity to develop a user-friendly all-in-one data analysis tool that automatizes the basic data analysis in a standard and widely accepted way. In this work,we present the XMe Code (Xiamen Molecular Electronics Code),an intelligent all-in-one data analysis tool for the comprehensive analysis of single-molecule break junction data. XMe code provides end-to-end data analysis that takes in the original experimental data and returns electronic characteristics and even charge transport mechanisms. We believe that XMe Code will promote the transparency of the data analysis in single-molecule electronics and the collaborations among scientists with different research backgrounds.

关键词： Molecular electronics Single-molecule studies Break junction Data science Software

Effects of Aromatherapy on physical and Mental Health of Cancer Patients Undergoing Radiotherapy and/or Chemotherapy: A Meta-Analysis

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Chinese Journal of Integrative Medicine 2024年第5期30卷 449-457页

作者： XIE Shuang-ran MA Liang XU Xin-yu ZHOU Shu XIE Hui-miao XIE Chang-sheng The First Clinical medical college Zhejiang Chinese Medical UniversityHangzhou 310053China Department of medical Oncology Hangzhou Traditional Chinese Medicine Hospital Affiliated to Zhejiang Chinese Medical UniversityHangzhou 310007China Department of Dermatology the Third Xiangya HospitalCentral South UniversityChangsha 410013China Department of Famous Chinese Medicine Clinic the Second Affiliated Hospital of Zhejiang Chinese Medical UniversityHangzhou 310005China Department of medical Oncology the First Affiliated Hospital of Zhejiang Chinese Medical UniversityHangzhou 310006China

Backgroup:Currently,aromatherapy is being increasingly utilized in clinical practice,particularly in managing the side effects associated with radiotherapy and ***,it remains to be established whether aromatherapy can effectively alleviate these ***:To investigate the effects of aromatherapy on the physical and mental health of patients with cancer undergoing radiotherapy and ***:Seven databases were researched from inception until September 29,2023,including PubMed,Scopus,and Web of Science,Chinese National Knowledge Infrastructure,Wanfang database,China Biology Medicine disc and VIP Chinese medical Journal *** Manager version 5.3 was utilized for data *** Cochrane Risk of Bias tool RoB2 was employed to evaluate the quality of the literature included in the *** quality rating was assessed using the Grading of Recommendations Assessment,Development,and Evaluation(GRADE) approach through the GRADEpro GDT online ***:Nineteen studies involving 1,541 patients were *** can alleviate nausea [relative risk(RR)=0.64,95% confidence interval(CI):0.53 to 0.78,Ptherapy and chemotherapy,but it may not have a significant effect on *** risk of bias was high in the included studies using the Cochrane Risk of Bias tool RoB2,and no studies were considered to be of high grade according to the GRADE ***:Aromatherapy is an efficacious,safe a

关键词： aromatherapy cancer chemoradiotherapy physical psychological

Switching on/off phosphorescent or non-radiative channels by aggregation-induced quantum interference

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Aggregate

Aggregate 2024年第1期5卷 175-184页

作者： Yi Kong Yu-Chen Wang Xunkun Huang WanZhen Liang Yi Zhao Department of Chemistry State Key Laboratory of Physical Chemistry of Solid SurfacesiChEMFujian Provincial Key Laboratory of Theoretical and Computational Chemistryand College of Chemistry and Chemical EngineeringXiamen UniversityXiamenPeople’s Republic of China

Pure organic materials with persistent and efficient room-temperature phosphorescence have recently aroused great research interest due to their vast potential in *** crucial design principle for such materials is to suppress as much as possible the non-radiative decay of the triplet exciton while maintaining a moderate phosphorescent radiative ***,molecular engineering often exhibits similar regulation trends for the two ***,we propose that the quantum interference caused by aggregation can be utilized to control the phosphorescent and non-radiative decay *** systematically analyze various constructive and destructive transition pathways in aggregates with different molecular packing types and establish clear relationships between the luminescence characters and the signs of the singlet and triplet excitonic *** is shown that the decay channels can be flexibly switched on or off by regulating the packing type and excitonic *** importantly,an enhanced phosphorescent decay and a completely suppressed non-radiative decay can be simultaneously realized in the aggregate packed with inversion *** work lays the theoretical foundation for future experimental realization of quantum interference effects in phosphorescence.

关键词： excitonic coupling intersystem crossing organic aggregates organic room temperature phosphorescence quantum interference

Treadmill training in Parkinson's disease:possible role of prefrontal modifications in the improved cortical-subcortical network function

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Neural Regeneration Research 2024年第2期19卷 407-408页

作者： Hao Ding Amgad Droby Abdul Rauf Anwar Jeffrey M.Hausdorff Bahman Nasseroleslami Anat Mirelman Inbal Maidan Muthuraman Muthuraman Department of Neurology University Hospital WürzburgWürzburgGermany Academic Unit of Neurology Trinity College Dublinthe University of DublinDublinIreland Department of Neurology Sackler Faculty of MedicineTel Aviv UniversityTel AvivIsrael Sagol School of Neuroscience Tel Aviv UniversityTel AvivIsrael Biomedical Engineering Centre UET Lahore(KSK Campus)LahorePakistan Laboratory for Early Markers of Neurodegeneration(LEMON) Center for the Study of MovementCognitionand Mobility(CMCM)Neurological InstituteTel Aviv Sourasky Medical CenterTel AvivIsrael Department of physical therapy Sackler Faculty of MedicineTel Aviv UniversityTel AvivIsrael Rush Alzheimer’s Disease Center and Department of Orthopaedic Surgery Rush University Medical CenterChicagoILUSA

Parkinson’s disease(PD)is a complex neurodegenerative disorder characterized by a range of motor symptoms such as bradykinesia,resting tremor,rigidity,and postural instability,as well as non-motor symptoms,such as de... 详细信息

关键词： rigidity fatigue

Energy flux and waveforms by coalescing spinless binary system in effective one-body theory

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Science China(Physics,Mechanics & Astronomy) 2024年第6期67卷 58-68页

作者： Sheng Long Weike Deng Jiliang Jing Department of Physics Key Laboratory of Low Dimensional Quantum Structures and Quantum Control of Ministry of EducationSynergetic Innovation Center for Quantum Effects and ApplicationsHunan Normal UniversityChangsha 410081China Center for Gravitation and Cosmology College of Physical Science and TechnologyYangzhou UniversityYangzhou 225009China

We present a study on the energy radiation rate and waveforms of the gravitational wave generated by coalescing spinless binary systems up to the third post-Minkowskian approximation in the effective one-body *** derive an analytical expansion of the null tetrad components of the gravitational perturbed Weyl tensorΨ4in the effective spacetime,we utilize the method proposed by Sasaki et *** this investigation,we discover more general integral formulas that provide a theoretical framework for computing the results in any ***,we successfully compute the energy radiation rate and waveforms of the gravitational wave,which include the results of the Schwarzschild case and the correction terms resulting from the dimensionless parameters a2and a3in the effective metric.

关键词： post-Minkowskian approximation effective one-body theory gravitational waveform template

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Dual-single-atoms of Pt-Co boost sulfur redox kinetics for ultrafast Li-S batteries

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Carbon Energy 2024年第3期6卷 53-63页

作者： Hanyan Wu Xuejie Gao Xinyang Chen Weihan Li Junjie Li Lei Zhang Yang Zhao Ming Jiang Runcang Sun Xueliang Sun Center for Lignocellulosic Chemistry and Biomaterials College of Light Industry and Chemical EngineeringDalian Polytechnic UniversityDalianChina Department of Mechanical and Materials Engineering University of Western OntarioLondonOntarioCanada Institute of physical Science and Information Technology Anhui UniversityHefeiChina

Applications of lithium-sulfur(Li-S)batteries are still limited by the sluggish conversion kinetics from polysulfide to Li_(2)*** various single-atom catalysts are available for improving the conversion kinetics,the sulfur redox kinetics for Li-S batteries is still not ***,in this work,a catalyst with dual-single-atom Pt-Co embedded in N-doped carbon nanotubes(Pt&Co@NCNT)was proposed by the atomic layer deposition method to suppress the shuttle effect and synergistically improve the interconversion kinetics from polysulfides to Li_(2)*** X-ray absorption near edge curves indicated the reversible conversion of Li_(2)Sx on the S/Pt&Co@NCNT ***,density functional theory demonstrated that the Pt&Co@NCNT promoted the free energy of the phase transition of sulfur species and reduced the oxidative decomposition energy of Li_(2)*** a result,the batteries assembled with S/Pt&Co@NCNT electrodes exhibited a high capacity retention of 80%at 100 cycles at a current density of 1.3 mA cm^(−2)(S loading:2.5 mg cm^(−2)).More importantly,an excellent rate performance was achieved with a high capacity of 822.1 mAh g^(−1) at a high current density of 12.7 mA cm^(−2).This work opens a new direction to boost the sulfur redox kinetics for ultrafast Li-S batteries.

关键词： DFT calculation dual-single-atoms of Pt-Co fast Li-sulfur batteries sulfur redox kinetics XANES analysis

Hydrographic Characteristics and Oceanic Heat Flux in the Upper Arctic Ocean over the Alpha Ridge Observed by the DTOP Platform in 2018 and 2021

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Journal of Ocean University of China 2024年第2期23卷 304-316页

作者： WANG Yongjun LI Tao college of Oceanic and Atmospheric Sciences Ocean University of ChinaQingdao 266100China Frontier Science Center for Deep Ocean Multispheres and Earth System(FDOMES) and physical Oceanography Laboratory Ocean University of ChinaQingdao 266100China Laoshan Laboratory Qingdao 266237China

In 2018 and 2021,the Drift-Towing Ocean Profilers(DTOP)provided extensive temperature and salinity data on the upper 120m ocean through their drifts over the Alpha Ridge north of the Canada *** thickness and temperature maximum of Alaska Coastal Water(ACW)ranged from 20m to 40m and-1.5℃to-0.8℃,respectively,and the salinity generally maintained from 30.2 to *** with World Ocean Atlas 2018’s climatology manifested a 40m-thick and warm ACW roughly ex-ceeding the temperature maximum by 0.4–0.5℃in June–August *** anomalously warm ACW was highly related to the ex-pansion of the Beaufort Gyre in the negative Arctic Oscillation *** summer,the under-ice oceanic heat flux F_(w)^(OHF)was elevated,with a maximum value of above 25Wm^(-2).F_(w)^(OHF)was typically low in the freezing season,with an average value of 1.2Wm^(-2).The estimates of upward heat flux contributed by ACW to the sea ice bottom F_(w)^(OHF)were in the range of 3–4Wm^(-2)in June–August 2021,when ACW contained a heat content of more than 80MJm^(-2).The heat loss over this period was driven by a weak stratification upon the ACW layer associated with a surface mixed layer(SML)approaching the ACW *** autumn,F_(w)^(OHF)was reduced(<2 Wm^(-2))except during rare events when it elevated F_(w)^(OHF)*** addition,the intensive and widespread Ekman suction,which created a violent upwelling north of the Canada Basin,was largely responsible for the substantial cooling and thinning of the ACW layer in the summer of 2021.

关键词： Arctic Ocean oceanic heat flux Alaska Coastal Water Alpha Ridge

Differential diagnosis of Crohn’s disease and intestinal tuberculosis based on ATR-FTIR spectroscopy combined with machine learning

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World Journal of Gastroenterology 2024年第10期30卷 1377-1392页

作者： Yuan-Peng Li Tian-Yu Lu Fu-Rong Huang Wei-Min Zhang Zhen-Qiang Chen Pei-Wen Guang Liang-Yu Deng Xin-Hao Yang college of physical Science and Technology Guangxi Normal UniversityGuilinGuangxi 541004China Department of Gastroenterology The Affiliated Hospital of South University of Science and TechnologyShenzhen 518000Guangdong ProvinceChina Department of Optoelectronic Engineering Jinan UniversityGuangzhou 510632Guangdong ProvinceChina Department of Gastroenterology Integrated Hospital of Traditional Chinese MedicineSouthern Medical UniversityGuangzhou 510632Guangdong ProvinceChina

BACKGROUND Crohn’s disease(CD)is often misdiagnosed as intestinal tuberculosis(ITB).However,the treatment and prognosis of these two diseases are dramatically ***,it is important to develop a method to identify CD and ITB with high accuracy,specificity,and *** To develop a method to identify CD and ITB with high accuracy,specificity,and *** A total of 72 paraffin wax-embedded tissue sections were pathologically and clinically diagnosed as CD or *** wax-embedded tissue sections were attached to a metal coating and measured using attenuated total reflectance fourier transform infrared spectroscopy at mid-infrared wavelengths combined with XGBoost for differential *** The results showed that the paraffin wax-embedded specimens of CD and ITB were significantly different in their spectral signals at 1074 cm^(-1) and 1234 cm^(-1) bands,and the differential diagnosis model based on spectral characteristics combined with machine learning showed accuracy,specificity,and sensitivity of 91.84%,92.59%,and 90.90%,respectively,for the differential diagnosis of CD and *** Information on the mid-infrared region can reveal the different histological components of CD and ITB at the molecular level,and spectral analysis combined with machine learning to establish a diagnostic model is expected to become a new method for the differential diagnosis of CD and ITB.

关键词： Infrared spectroscopy Machine learning Intestinal tuberculosis Crohn’s disease Differential diagnosis Inflammatory bowel disease

Enhancing electrochemical capacity and interfacial stability of lithium-ion batteries through side reaction modulation with ultrathin carbon nanotube film and optimized lithium cobalt oxide particle size

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Nano Research 2024年第8期17卷 7230-7241页

作者： Wei Xi Xiaogang Xia Jiacheng Zhu Dehua Yang Sishen Xie Beijing National Laboratory for Condensed Matter Physics and Institute of Physics Chinese Academy of SciencesBeijing 100190China School of physical Sciences University of Chinese Academy of SciencesBeijing 100049China Advanced Passivation Technology Lab College of Physics Science and TechnologyHebei UniversityBaoding 071002China

Lithium cobalt oxide(LCO),the first commercialized cathode active material for lithium-ion batteries,is known for high voltage and ***,its application has been limited by relatively low capacity and stability at high *** particle size is considered one of the most straightforward and effective strategies to enhance ion transfer,thus increasing the rate ***,side reactions are simultaneously enhanced as the specific surface area ***,we investigate the impact of LCO particles with varying size distributions and optimize the particle *** modulate the side reactions associated with particle size reduction,an ultrathin carbon nanotube film(UCNF)is introduced to coat the cathode *** this simple process and optimized particle size,the rate performance improves significantly,normal commercial LCO achieves 118 mA·h·g^(−1)at 3.0–4.3 V and 20 C(0.72 mA·h·cm^(−2)),corresponding to power density of 8732 W·kg^(−1).This method is applied to high voltage as well,152 mA·h·g^(−1)at 3.0–4.6 V and 20 C(0.99 mA·h·cm^(−2))was achieved with high-voltage LCO(HVLCO),corresponding to power density of 11,552 W·kg^(−1).The cycling stability is also enhanced,with the capacity retention maintaining more than 96%after 100 cycles at 0.1 *** the first time,UCNF is demonstrated to suppress the excessive decomposition of the electrolytes and solvents by blocking electron injection/extraction between LCO and electrolyte *** findings provide a simple method for improving LCO rate performance,especially at high C-rates.

关键词： lithium-ion batteries lithium cobalt oxides carbon nanomaterials side reactions