02383nas a2200241   4500008004100000022001400041245017700055210006900232260000800301300001100309490000800320520146400328653001501792653003001807653001301837653002301850653004501873100002101918700002201939700002701961700002501988856012802013       2019                        eng d  a1011-134400aEffect of substitution on the excited state photophysical and spectral properties of boron difluoride curcumin complex dye and their derivatives: a time dependent-DFT study0 aEffect of substitution on the excited state photophysical and sp  cOCT  a1115950 v1993 a<p>The optical, charge transport and electronic properties of boron difluoride curcumin (BFC) complex have been explored using the DFT (Density Functional Theory) method and B3LYP functional with the combination of 6-31 + G(d,p) as a basis set. The influence of substitution with various electron releasing and withdrawing groups on the above properties is analyzed and discussed in this work. The results reveal that the BFC complex on additional electron releasing substitution experiences redshifts in the optical transitions, and this is correlated with the dipole moment, NBO charges, HOMO-LUMO energy gap. Further, the absorption (lambda(abs)) and emission (lambda(ems)) spectra of substituted and unsubstituted BFCs are calculated using Time-Dependent Density Functional Theory (TD-DFT). The results show that the electron releasing groups strongly influence the absorption and emission spectra of BFC. Electron releasing groups in BFC derivatives generate the wavelength shift (Bathochromic), but the electron-withdrawing groups in BFC don't affect the lambda(abs) and lambda(ems) when compare to its original (parent) compound. The output of the research work strongly recommends that the amino, phenyl and N, N'-dimethylamino derivatives are potential candidates to act as fluorescent materials due to enhance the emission behavior of BFC and also can be used as an electron/charge transport material for organic light-emitting diodes (OLEDs).</p>
10aAbsorption10aBoron difluoride curcumin10aEmission10aMolecular orbitals10aTime-dependent density functional theory1 aSelvam, Karthick1 aGandhi, Sivaraman1 aKrishnarnurty, Sailaja1 aGopalakrishnan, Gopu  uhttps://library.ncl.res.in/content/effect-substitution-excited-state-photophysical-and-spectral-properties-boron-difluoride02882nas a2200277   4500008004100000022001400041245010200055210006900157260000800226300001100234490000800245520190900253653001502162653002802177653002202205653003602227653001502263653002302278653004502301100003102346700002102377700002602398700002602424700002502450856012902475       2020                        eng d  a1011-134400aTheoretical study on cyclophane amide molecular receptors and its complexation behavior with TCNQ0 aTheoretical study on cyclophane amide molecular receptors and it  cJAN  a1117350 v2033 a<p>Complexation behavior of cyclophane amide molecular receptors towards 7,7,8,8-tetracyanoquinodimethane (TCNQ) studied. TD-B3LYP/6-31 + G(d,p) based density functional theory was employed to investigate the photophysical characteristics of the complexes obtained. Syn isomers of cyclophane amide molecular hosts show preferred conformation over other conformations. Molecular Orbital analysis indicates the electronic structure change, which reflects in the absorption spectra of the cyclophane amide-1@TCNQ, and cyclophane amide-2@TCNQ charge-transfer (CT) complexes. Binding energy studies with B3LYP-D3/6-31 + G (d,p) theory demonstrated that the more effective binding of the pyridine-2,6-dicarboxamide macrocycles than for their isophthalamide analogs. Both the CT complexes show intermolecular bifurcated hydrogen bonding (N-H-(host)center dot center dot center dot N-(guest)center dot center dot center dot H-N-(host)) interactions (2.06 to 2.08 angstrom), and pi((host))center dot center dot center dot pi((guest)) interactions (3.2 to 3.4 angstrom). Calculated BSSE corrected complexation energy (Delta E) be associated with the formation of the inclusion complexes in the range - 28 to similar to 37 kJ mol(-1), indicating spontaneity of host-guest complex formation in both the cases. From the calculated vibrational spectra of these complexes, the formation of inclusion complexes via N - H-(host)center dot center dot center dot N-(guest) and pi((host))center dot center dot center dot pi((guest)) intermolecular interactions established by the frequency shift in the N - H vibrations. Mulliken population analysis performed to recognize the CT process and the variation in charges between the free and complex TCNQ molecules suggests the intermolecular charge transfer. This study indicates that these cyclophane amides can be a decent CT complexation host for the guests like TCNQ.</p>
10aAbsorption10aCharge transfer complex10aCyclophane amides10aElectrostatic potential surface10aHost-guest10aMolecular orbitals10aTime-dependent density functional theory1 aSundaram, Soma, Sundaram M1 aKarthick, Selvam1 aSailaja, Krishnamurty1 aKarkuzhali, Rajendran1 aGopu, Gopalakrishnan  uhttps://library.ncl.res.in/content/theoretical-study-cyclophane-amide-molecular-receptors-and-its-complexation-behavior-tcnq02301nas a2200253   4500008004100000020004100041245008500082210006900167260006500236520141300301653001501714653002201729653001501751653001901766653002501785100001601810700001801826700001801844700002101862700002001883700001201903700001201915856012001927       2022                        eng d  a978-1-5106-4740-4; 978-1-5106-4739-800aSkin mimicking solid optical tissue phantom fulfillment and its characterization0 aSkin mimicking solid optical tissue phantom fulfillment and its   a1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USAbSPIE3 a<p>
	Skin mimicking optical tissue phantoms are widely used in diagnostics systems for characterization, optimization, routine calibration and validation. In general, solid phantoms are more preferred in comparison to liquid phantoms. Therefore, our aim is to prepare and characterize the solid tissue phantoms having skin equivalent optical properties. In this work, we have used epoxy resin and hardener as a base material and titanium oxide (TiO2) nanoparticles and ink as a scatterer and absorber media, respectively. The total transmission (Tt), collimated transmission (Tc), and diffuse reflectance (Rd) spectra of the developed phantoms were measured with an integrating sphere installed in UV-VIS spectrometer within the wavelength range 400-700 nm. To characterize the optical properties such as absorption (mu(a)), reduced scattering (mu(s)'), and anisotropy factor (g) of the developed tissue phantoms, the numerical model based on Inverse Adding Doubling (IAD) has been used. With various concentrations of absorber and scatterer, a calibration curve was prepared. The calculated experimental optical properties from IAD matched with the predicted intrinsic optical properties of the skin. Thus, the preliminary results suggest that the recipe used in this study may be used as an alternative approach to developing skin mimicking solid optical phantom for diagnostics system applications.</p>
10aAbsorption10aanisotropy factor10ascattering10askin mimicking10asolid tissue phantom1 aKumar, Ajay1 aHinge, Sarika1 aDixit, Hemant1 aKanawade, Rajesh1 aKulkarni, Gauri1 aChoi, B1 aZeng, H  uhttps://library.ncl.res.in/content/skin-mimicking-solid-optical-tissue-phantom-fulfillment-and-its-characterization00831nas a2200265   4500008004100000022001400041245008800055210006900143260000900212300001600221490000700237653001500244653002400259653001600283653000800299653001400307100001800321700001800339700001900357700001800376700001400394700001900408700002300427856011500450       2024                        eng d  a2050-748800aKinetic H2S/CO2  selectivity in an exceptionally sterically hindered amine membrane0 aKinetic H2SCO2 selectivity in an exceptionally sterically hinder  cOCT   a29138-291440 v1210aAbsorption10aCOMPOSITE MEMBRANES10aGAS STREAMS10aH2S10aThin-Film1 aRao, Shraavya1 aDeng, Xuepeng1 aZou, Changlong1 aPrasad, Babul1 aHan, Yang1 aLin, Li-Chiang1 aHo, W., S. Winston  uhttps://library.ncl.res.in/content/kinetic-h2sco2-selectivity-exceptionally-sterically-hindered-amine-membrane00752nas a2200205   4500008004100000022001400041245013700055210006900192260000800261490000700269653001500276653001700291653001600308653001400324100001900338700002300357700001900380700001900399856012800418       2024                        eng d  a8756-793800aLeveraging machine learning to dissect role of combinations of amino acids in modulating the effect of zinc on mammalian cell growth0 aLeveraging machine learning to dissect role of combinations of a  cMAY0 v4010aAbsorption10aCytotoxicity10aENTEROCYTES10aHISTIDINE1 aPandey, Ujjiti1 aMadhugiri, Indrani1 aGadgil, Chetan1 aGadgil, Mugdha  uhttps://library.ncl.res.in/content/leveraging-machine-learning-dissect-role-combinations-amino-acids-modulating-effect-zinc