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In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future

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npj Computational Materials 2017年第1期3卷 263-274页

作者： supratik kar Juganta K.Roy Jerzy Leszczynski Interdisciplinary Center for Nanotoxicity Department of Chemistry and BiochemistryJackson State UniversityJacksonMS 39217USA

Advances in solar cell technology require designing of new organic dye sensitizers for dye-sensitized solar cells with high power conversion efficiency to circumvent the disadvantages of silicon-based solar *** silico studies including quantitative structureproperty relationship analysis combined with quantum chemical analysis were employed to understand the primary electron transfer mechanism and photo-physical properties of 273 arylamine organic dyes from 11 diverse chemical families explicit to iodine *** direct quantitative structure-property relationship models enable identification of the essential electronic and structural attributes necessary for quantifying the molecular prerequisites of 11 classes of arylamine organic dyes,responsible for high power conversion efficiency of dye-sensitized solar ***,N,N′-dialkylaniline and indoline have been least explored classes under arylamine organic dyes for dye-sensitized solar ***,the identified properties from the corresponding quantitative structure-property relationship models of the mentioned classes were employed in designing of“lead dyes”.Followed by,a series of electrochemical and photo-physical parameters were computed for designed dyes to check the required variables for electron flow of dye-sensitized solar *** combined computational techniques yielded seven promising lead dyes each for all three chemical classes ***(130,183,and 46%)increment in predicted %power conversion efficiency was observed comparing with the existing dye with highest experimental %power conversion efficiency value for tetrahydroquinoline,N,N′-dialkylaniline and indoline,respectively maintaining required electrochemical parameters.

关键词： designing dye aniline

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From Animal to Human: Interspecies Analysis Provides a Novel Way of Ascertaining and Fighting COVID-19

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The Innovation 2020年第2期1卷 47-48页

作者： supratik kar Jerzy Leszczynski Interdisciplinary Center for Nanotoxicity Department of ChemistryPhysics and Atmospheric SciencesJackson State UniversityJacksonMS 39217USA

There is a strong risk of mutations in the genome sequence of severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)in ***,a possibility of zoonotic transfer of a much stronger form of the present virus from animal to human is also very feasible in the near ***,recent incidents of SARS-CoV-2 infection in animals need to be studied very carefully to protect against any future trans*** analysis from animal to human or vice versa is the tool of choice at the present time for understanding zoonotic transfer and improving/accelerated drug discovery for COVID-19.

关键词： acute respiratory Animal

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