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Structural and Conformational Studies of YNCO and YNCS Molecules from Microwave Data, Temperature Dependent FTIr Spectra of rare Gas Solutions, and Ab Initio Calculations

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Structural and Conformational Studies of YNCO and YNCS Molec...

第十四届全国分子光谱学术会议

作者： james r.durig Department of Chemistry

＜正＞Variable temperature （ - 55 to -100 ℃） studies of the mid-infrared （3 500 to 400 cm-1 ） spectra of samples （YNCO and YNCS with Y=Me, Et, Si, Ge） dissolved in liquid xenon as well as variable temperature （ - 100 to -150 ℃） studies of the far infrared spectra （600 to 50 cm-1 ） of krypton solutions were done. From these data the enthalpy differences were determined for many of the molecules, whereas for some only one stable conformer was found. Ab initio calculations were carried out with several different basis sets up to MP2/6-311G（2df, 2pd） as well as with diffuse functions to determine the conformational stability. For some molecules the results with diffuse functions were significantly different from the results without them. The density func- tional calculations by the B3LYP method with the same corresponding basis sets were not as dependent on basis set and diffuse functions. Adjusted r0 structural parameters were obtained by combining ab initio MP2/6-311+G（d, p） predicted values with the experimental microwave data for several molecules. Additionally, force constants, infrared intensities, raman activities, depolarization ratios, and scaled vibrational frequencies were determined from MP2/6 - 31G（d） calculations. Vibrational assignments will be provided for many of the fundamentals for most of the molecules. Many of the determined results are compared to the corresponding parameters for some other similar molecules.

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The enthalpy differences among organoamine molecule conformers by ab initio calculations and raman spectroscopy

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The enthalpy differences among organoamine molecule conforme...

第十七届全国光散射学术会议

作者： james r.durig Chemistry and Geosciences University of Missouri-Kansas City

＜正＞Introduction Many organoamine molecules are extremely important biomaterials including pharmaceuticals,pesticides, cleaners,food additives,*** there has also been a great deal of interest in organoamines in the material sciences and nano-technology fields where organoamines are used for organic light emitting diodes（OLED）and solar cells,as well as,simple nano-machine structures and molecular scaffolding for precision nano-engineering.

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Utilizing raman Spectroscopy for the Determination of Conformation Stabilities of Some Silicon Containing Compounds

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Utilizing Raman Spectroscopy for the Determination of Confor...

第十一届全国光散射学术会议

作者： james r.durig Chunhua Pan Gamil A.Guirgis Department of Chemistry and Geosciences University of Missouri-Kansas City

＜正＞The raman spectra from 50-3500 cm-1 have been recorded for a number of substituted vinyl silanes in order to obtain their conformational *** molecules studied include the silanes with a halogen atom（F,Cl,Br）substituted for one or two of the hydrogen atoms and the combination of one or two chlorine or fluorine atoms along with the substitution of the remaining hydrogen atoms on the silicon atom with methyl *** initio

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THE UTILIZATION OF LOW-FrEQUENCY rAMAN SPECTrA OF GASES FOr THE STUDY OF MOLECULES WITH LArGE AMPLITUDE VIBrATION

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THE UTILIZATION OF LOW-FREQUENCY RAMAN SPECTRA OF GASES FOR ...

第十五届全国光散射学术会议

作者： james r.durig Sarah Xiaohua Zhou Joshua Klaassen Arindam Ganguly University of Missouri-Kansas City 5110 rockhill rd Kansas CityMO 64110 USA

When a silyl or an organosilyl moiety is attached to an OY or NZ species the SiOY or SiNZ angle becomes relatively large which results in many such molecules having very low barriers to linearity. Because of the low b...

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Facilitated Prediction of Micropollutant Degradation via UV-AOPs in Various Waters by Combining Model Simulation and Portable Measurement

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Engineering 2024年第6期37卷 87-95页

作者： Yanyan Huang Mengkai Li Zhe Sun Wentao Li james r.Bolton Zhimin Qiang Key Laboratory of Drinking Water Science and Technology Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China University of Chinese Academy of Sciences Beijing 100049China Department of Civil and Environmental Engineering University of AlbertaEdmontonAB T6G 1H9Canada State Key Laboratory of Environmental Aquatic Chemistry Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China

The degradation of micropollutants in water via ultraviolet(UV)-based advanced oxidation processes(AOPs)is strongly dependent on the water *** reactive radicals(rrs)formed in UV-AOPs have different reaction selectivities toward water matrices and degradation efficiencies for target ***,process selection and optimization are *** study developed a facilitated prediction method for the photon fluence-based rate constant for micropollutant degradation(K′_(p,MP))in various UV-AOPs by combining model simulation with portable *** methods for measuring the scavenging capacities of the principal rrs(rrSCs)involved in UV-AOPs(i.e.,HO^(·),SO_(4)^(·-),and Cl^(·))using a mini-fluidic photoreaction system were *** simulation models consisted of photochemical,quantitative structure–activity relationship,and radical concentration steady-state approximation *** rrSCs were determined in eight test waters,and a higher rrSC was found to be associated with a more complex water ***,by taking sulfamethazine,caffeine,and carbamazepine as model micropollutants,the k′_(p,MP) values in various UV-AOPs were predicted and further verified experimentally.A lower k′_(p,MP) was found to be associated with a higher rrSC for a stronger rr competition;for example,k′_(p,MP) values of 130.9 and 332.5 m^(2) einstein^(–1),respectively,were obtained for carbamazepine degradation by UV/H_(2)O_(2) in the raw water(rrSC=9.47×10^(4) s^(-1))and sand-filtered effluent(rrSC=2.87×10^(4) s^(-1))of a drinking water treatment *** developed method facilitates process selection and optimization for UV-AOPs,which is essential for increasing the efficiency and cost-effectiveness of water treatment.

关键词： UV-AOPs Micropollutant degradation reactive radicals Water matrix Model simulation

ranking environmental and edaphic attributes driving soil microbial community structure and activity with special attention to spatial and temporal scales

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mLife 2024年第1期3卷 21-41页

作者： Vadakattu V.S.r.Gupta james M.Tiedje CSIrO Agriculture&Food UrrbraeSouth AustraliaAustralia Centre for Microbial Ecology Michigan State UniversityEast LansingMichiganUSA

The incredibly complex soil microbial communities at small scales make their analysis and identification of reasons for the observed structures *** community structure is mainly a result of the inoculum(dispersal),the selective advantages of those organisms under the habitat-based environmental attributes,and the ability of those colonizers to sustain themselves over *** soil is protective,and its microbial inhabitants have long adapted to varied soil conditions,significant portions of the soil microbial community structure are likely ***,a substantial portion of the community will not correlate to often measured soil *** suggest that the drivers be ranked on the basis of their importance to the fundamental needs of the microbes:(i)those that supply energy,i.e.,organic carbon and electron acceptors;(i)environmental effectors or stressors,i.e.,pH,salt,drought,and toxic chemicals;(ii)macro-organism associations,i.e.,plants and their seasonality,animals and their fecal matter,and soil fauna;and(iv)nutrients,in order,N,P,and probably of lesser importance,other micronutrients,and *** relevance of drivers also varies with spatial and time scales,for example,aggregate to field to regional,and persistent to dynamic populations to transcripts,and with the extent of phylogenetic difference,hence phenotypic differences in organismal *** present a summary matrix to provide guidance on which drivers are important for particular studies,with special emphasis on a wide range of spatial and temporal scales,and illustrate this with genomic and population(rrNA gene)data from selected studies.

关键词： abundance community structure diversity functional microbiome microorganisms

Time-Aware LSTM Neural Networks for Dynamic Personalized recommendation on Business Intelligence

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Tsinghua Science and Technology 2024年第1期29卷 185-196页

作者： Xuan Yang james A.Esquivel Graduate School Angeles University FoundationAngeles City 2009Philippines Shandong Provincial University Laboratory for Protected Horticulture Weifang University of Science and TechnologyWeifang 262700China

Personalized recommendation plays a critical role in providing decision-making support for product and service analysis in the field of business ***,deep neural network-based sequential recommendation models gained considerable ***,existing approaches pay litle attention to users'dynamically evolving interests,which are influenced by product attributes,especially product *** overcome these challenges,we propose a dynamic personalized recommendation model:***,we first embed product information and attribute information into a unified data ***,we exploit long short-term memory(LsTM)networks to characterize sequential behavior over multiple time periods and seize evolving interests by hierarchical LSTM ***,similarity values between users are measured through pairwise interest features,and personalized recommendation lists are generated.A series of experiments reveal the superiority of the proposed method compared withotheradvanced methods.

关键词： personalized recommendations evolving interests embedding LsTM networks

Probing turbulence in galaxies with fast radio burst scintillation

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Science China(Physics,Mechanics & Astronomy) 2024年第1期67卷 177-178页

作者： james M.Cordes Department of Astronomy the Cornell Center for Astrophysics and Planetary ScienceCornell UniversityIthaca NY 14853USA

Interstellar scintillation(ISS)is a well-known phenomenon observed from pulsars in the Milky *** comprises intensity variations *** and frequency caused by constructive and destructive interference from multipath propagation,which is due to diffraction from fluctuations in electron density in the interstellar medium(ISM)on scales as small as~100 *** density fluctuations appear to be part of a turbulence process combined with discrete structures in electron density from other astrophysical processes;together these fluctuations extend to scales of pc or larger.

关键词： scales galaxies turbulence

Photonic analog signal processing and neuromorphic computing[Invited]

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Chinese Optics Letters 2024年第3期22卷 123-136页

作者： james Garofolo Ben Wu Department of Electrical and Computer Engineering Rowan UniversityGlassboroNJ 08028USA

In this review paper,we discuss the properties and applications of photonic computing and analog signal *** computational circuits have large operation bandwidth,low power consumption,and fine frequency control,enabling a wide range of application-specific computational techniques that are impossible to implement using traditional electrical and digital hardware *** advantages are illustrated in the elegant implementation of optical steganography,the real-time blind separation of signals in the same bandwidth,and the efficient acceleration of artificial neural network *** working principles and use of photonic circuits for analog signal processing and neuromorphic computing are reviewed and notable demonstrated applications are highlighted.

关键词： blind-source separation optical steganography neuromorphic photonics