02057nas a2200217 4500008004100000245008000041210006900121260011700190300003200307490000900339520122200348100001701570700002201587700002501609700002001634700002001654700002201674700001801696700001701714856010801731 2014 eng d00aDesign and engineering of organic molecules for customizable terahertz tags0 aDesign and engineering of organic molecules for customizable ter aSan Francisco, CAbSPIE-Int Soc Optical Engineering, 1000 20th ST, PO Box 10, Bellingham, WA 98227-0010 USAcFEB aArticle Number: UNSP 89850P0 v89853 a

Terahertz (THz) frequency band lies between the microwave and infrared region of the electromagnetic spectrum. Molecules having strong resonances in this frequency range are ideal for realizing "Terahertz tags" which can be easily incorporated into various materials. THz spectroscopy of molecules, especially at frequencies below 10 THz, provides valuable information on the low frequency vibrational modes, viz. intermolecular vibrational modes, hydrogen bond stretching, torsional vibrations in several chemical and biological compounds. So far there have been very few attempts to engineer molecules which can demonstrate customizable resonances in the THz frequency region. In this paper, Diamidopyridine (DAP) based molecules are used as a model system to demonstrate engineering of THz resonances (< 10 THz) by fine-tuning the molecular mass and bond strengths. Density Functional Theory (DFT) simulations have been carried out to explain the origin of THz resonances and factors contributing to the shift in resonances due to the addition of various functional groups. The design approach presented here can be easily extended to engineer various organic molecules suitable for THz tags application.

1 aRay, Shaumik1 aDash, Jyotirmayee1 aNallappan, Kathirvel1 aKaware, Vaibhav1 aBasutkar, Nitin1 aAmbade, Ashootosh1 aJoshi, Kavita1 aPesala, Bala uhttps://library.ncl.res.in/content/design-and-engineering-organic-molecules-customizable-terahertz-tags02651nas a2200241 4500008004100000022001400041245011100055210006900166260007100235300001400306490000800320520176800328100002202096700001802118700002502136700002002161700002402181700002402205700002602229700001802255700001702273856011902290 2015 eng d a1089-563900aTerahertz spectroscopy and solid-state density functional theory calculations of cyanobenzaldehyde isomers0 aTerahertz spectroscopy and solidstate density functional theory  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcJUL a7991-79990 v1193 a

Spectral signatures in the terahertz (THz) frequency region are mainly due to bulk vibrations of the molecules. These resonances are highly sensitive to the relative position of atoms in a molecule as well as the crystal packing arrangement. To understand the variation of THz resonances, THz spectra (2-10 THz) of three structural isomers: 2-, 3-, and 4-cyanobenzaldehyde have been studied. THz spectra obtained from Fourier transform infrared (FTIR) spectrometry of these isomers show that the resonances are distinctly different especially below 5 THz. For understanding the intermolecular interactions due to hydrogen bonds, four molecule cluster simulations of each of the isomers have been carried out using the B3LYP density functional with the 6-31G(d,p) basis set in Gaussian09 software and the compliance constants are obtained. However, to understand the exact reason behind the observed resonances, simulation of each isomer considering the full crystal structure is essential. The crystal structure of each isomer has been determined using X-ray diffraction (XRD) analysis for carrying out crystal structure simulations. Density functional theory (DFT) simulations using CRYSTAL14 software, utilizing the hybrid density functional B3LYP, have been carried out to understand the vibrational modes. The bond lengths and bond angles from the optimized structures are compared with the XRD results in terms of root-mean-square-deviation (RMSD) values. Very low RMSD values confirm the overall accuracy of the results. The simulations are able to predict most of the spectral features exhibited by the isomers. The results show that low frequency modes (<3 THz) are mediated through hydrogen bonds and are dominated by intermolecular vibrations.

1 aDash, Jyotirmayee1 aRay, Shaurnik1 aNallappan, Kathirvel1 aKaware, Vaibhav1 aBasutkar, Nitin, B.1 aGonnade, Rajesh, G.1 aAmbade, Ashootosh, V.1 aJoshi, Kavita1 aPesala, Bala uhttps://library.ncl.res.in/content/terahertz-spectroscopy-and-solid-state-density-functional-theory-calculations-001867nas a2200145 4500008004100000245009100041210006900132260000800201300002700209490000600236520132300242100002101565700001701586856011801603 2016 eng d00aHeat and mass transfer analysis of a pot-in-pot refrigerator using reynolds flow model0 aHeat and mass transfer analysis of a potinpot refrigerator using cSEP aArticle Number: 0310060 v83 aHeat and mass transfer analysis of evaporative cooling process in a pot-in-pot cooling system is done based on Reynolds flow hypotheses. The model proposed herein assumes that the heat transfer due to natural convection is coupled with an imaginary ambient air mass flow rate (gAo) which is an essential assumption in order to arrive at the solution for the rate of water evaporation. Effect of several parameters on the pot-in-pot system performance has been studied. The equations are iteratively solved and detailed results are presented to evaluate the cooling performance with respect to various parameters: ambient temperature, relative humidity (RH), pot height, pot radius, total heat load, thermal and hydraulic conductivity, and radiation heat transfer. It was found that pot height, pot radius, total heat load, and radiation heat transfer play a critical role in the performance of the system. The model predicts that at an ambient temperature of 50 degrees C and RH of 40%, the system achieves a maximum efficiency of 73.44% resulting in a temperature difference of nearly 20 degrees C. Similarly, for a temperature of 30 degrees C and RH of 80%, the system efficiency was minimum at 14.79%, thereby verifying the usual concept that the pot-in-pot system is best suited for hot and dry ambient conditions.1 aPandey, Ramendra1 aPesala, Bala uhttps://library.ncl.res.in/content/heat-and-mass-transfer-analysis-pot-pot-refrigerator-using-reynolds-flow-model02413nas a2200253 4500008004100000022001400041245008700055210006900142260000800211300001200219490000900231520156800240653002401808653003401832653003001866653002701896100002201923700001701945700001801962700002001980700002602000700001702026856011602043 2019 eng d a0022-286000aFine-tuning of Terahertz resonances in hydrogen-bonded organic molecular complexes0 aFinetuning of Terahertz resonances in hydrogenbonded organic mol cMAY a495-5020 v11843 a

Novel organic molecular complexes have been designed and synthesized to obtain prominent Terahertz (THz) resonances in the low-frequency region. Intermolecular hydrogen bonds give rise to low-frequency THz resonances and hence binary organic molecular complexes of pyridyl alkylamide/benzamide (DAP) and hexyl thymine (C6THY) with multiple strong intermolecular hydrogen bonds (N-H–-O and N-H–-N) are designed and synthesized. THz resonances of the complexes are fine-tuned by varying the number of benzene rings in the DAP moiety (PrDAP + C6THY, PrPhDAP + C6THY and PhDAP + C6THY). DFT simulation studies of two molecule clusters have been carried out to understand the origin of low-frequency THz resonances. It has been observed that the lowest THz resonances (< 2 THz) originate due to translation/rotation of the whole crystal structure and the resonances from 2 to 4 THz are mainly due to intermolecular hydrogen bond bending/stretching vibrations. In order to understand the individual hydrogen bond strengths, compliance constants, which are inverse of the force constants are calculated and Natural Bond Orbital (NBO) analysis has been carried out. Comparison of the experimental THz spectra of different complexes shows that there is a small but tunable variation in THz resonances from one complex to another. Tuning of THz resonances has potential applications in designing THz tags, which can be used in various anti-counterfeiting applications such as currency notes, pharmaceutical tablets. (C) 2019 Elsevier B.V. All rights reserved.

10aCompliance constant10aNatural bond orbital analysis10aOrganic molecular complex10aTerahertz spectroscopy1 aDash, Jyotirmayee1 aRay, Shaumik1 aDevi, Nirmala1 aBasutkar, Nitin1 aAmbade, Ashootosh, V.1 aPesala, Bala uhttps://library.ncl.res.in/content/fine-tuning-terahertz-resonances-hydrogen-bonded-organic-molecular-complexes02847nas a2200529 4500008004100000022001400041245009900055210006900154260000900223300001100232490000800243520130300251653001301554653001101567653001101578653000801589653001401597653001801611100001601629700002001645700001701665700002701682700001801709700001801727700002001745700002101765700001901786700001901805700002201824700001801846700002001864700002201884700001801906700001801924700001701942700002201959700002201981700001602003700002602019700002102045700002802066700001702094700002702111700001802138700003002156856013102186 2021 eng d a0956-566300aRapid and accurate nucleobase detection using FnCas9 and its application in COVID-19 diagnosis0 aRapid and accurate nucleobase detection using FnCas9 and its app cJUL  a1132070 v1833 a

Rapid detection of DNA/RNA pathogenic sequences or variants through point-of-care diagnostics is valuable for accelerated clinical prognosis, as witnessed during the recent COVID-19 outbreak. Traditional methods relying on qPCR or sequencing are tough to implement with limited resources, necessitating the development of accurate and robust alternative strategies. Here, we report FnCas9 Editor Linked Uniform Detection Assay (FELUDA) that utilizes a direct Cas9 based enzymatic readout for detecting nucleobase and nucleotide sequences without transcleavage of reporter molecules. We also demonstrate that FELUDA is 100% accurate in detecting single nucleotide variants (SNVs), including heterozygous carriers, and present a simple web-tool JATAYU to aid end-users. FELUDA is semi-quantitative, can adapt to multiple signal detection platforms, and deploy for versatile applications such as molecular diagnosis during infectious disease outbreaks like COVID-19. Employing a lateral flow readout, FELUDA shows 100% sensitivity and 97% specificity across all ranges of viral loads in clinical samples within 1hr. In combination with RT-RPA and a smartphone application True Outcome Predicted via Strip Evaluation (TOPSE), we present a prototype for FELUDA for CoV-2 detection closer to home.

10aCRISPRDx10aFELUDA10aFnCas910aLFA10aSARS-CoV210aSNV detection1 aAzhar, Mohd1 aPhutela, Rhythm1 aKumar, Manoj1 aAnsari, Asgar, Hussain1 aRauthan, Riya1 aGulati, Sneha1 aSharma, Namrata1 aSinha, Dipanjali1 aSharma, Saumya1 aSingh, Sunaina1 aAcharya, Sundaram1 aSarkar, Sajal1 aPaul, Deepanjan1 aKathpalia, Poorti1 aAich, Meghali1 aSehgal, Paras1 aRanjan, Gyan1 aBhoyar, Rahul, C.1 aSinghal, Khushboo1 aLad, Harsha1 aPatra, Pradeep, Kumar1 aMakharia, Govind1 aChandak, Giriraj, Ratan1 aPesala, Bala1 aChakraborty, Debojyoti1 aMaiti, Souvik1 aEpide, Indian, CoV2 Genom uhttps://library.ncl.res.in/content/rapid-and-accurate-nucleobase-detection-using-fncas9-and-its-application-covid-19-diagnosis