Search results for "SPECTRA"
showing 10 items of 3542 documents
A Theoretical Study of the Low-Lying Excited States of trans- and cis-Urocanic Acid
1999
A multiconfigurational second-order perturbation theory (CASPT2) study of the lowest lying states in the gas-phase electronic spectra of trans- and cis-urocanic acid is presented. Geometries of both isomers have been optimized at the MP2/6-31G(d) and π-CASSCF/ANO-L(4s3p1d,2s) levels of theory. The geometries are found to differ considerably between the two levels. The vertical and 0−0 excitation spectra were calculated for each isomer. Both singlet and triplet states are described for each, including the lowest lying ππ* excitations and the nOπ* excitations. Remarkably, in the trans spectrum, it is found that the nOπ* state has a higher vertical excitation energy than the lowest ππ* (5.12 v…
Categorization of Extremely Brief Auditory Stimuli: Domain-Specific or Domain-General Processes?
2011
The present study investigated the minimum amount of auditory stimulation that allows differentiation of spoken voices, instrumental music, and environmental sounds. Three new findings were reported. 1) All stimuli were categorized above chance level with 50 ms-segments. 2) When a peak-level normalization was applied, music and voices started to be accurately categorized with 20 ms-segments. When the root-mean-square (RMS) energy of the stimuli was equalized, voice stimuli were better recognized than music and environmental sounds. 3) Further psychoacoustical analyses suggest that the categorization of extremely brief auditory stimuli depends on the variability of their spectral envelope in…
Neural Network Approach for Characterizing Structural Transformations by X-Ray Absorption Fine Structure Spectroscopy
2018
AIF acknowledge support by the US Department of Energy, Office of Basic Energy Sciences under Grant No. DE-FG02 03ER15476. AIF acknowledges support by the Laboratory Directed Research and Development Program through LDRD 18-047 of Brookhaven National Laboratory under U.S. Department of Energy Contract No. DE-SC0012704 for initiating his research in machine learning methods. The help of the beamline staff at ELETTRA (project 20160412) synchrotron radiation facility is acknowledged. RMC-EXAFS and MD-EXAFS simulations were performed on the LASC cluster-type computer at Institute of Solid State Physics of the University of Latvia.
Optical security and encryption with totally incoherent light
2001
We present a method for securing and encrypting information optically by use of totally incoherent illumination. Encryption is performed with a multichannel optical processor working under natural (both temporal and spatially incoherent) light. In this way, the information that is to be secured can be codified by use of color signals and self-luminous displays. The encryption key is a phase-only mask, providing high security from counterfeiting. Output encrypted information is recorded as an intensity image that can be easily stored and transmitted optically or electrically. Decryption or authentication can also be performed optically or digitally. Experimental results are presented.
Imaging of LED-excited autofluorescence photobleaching rates for skin diagnostics
2019
The aim of this study is to develop a novel non-invasive approach for skin cancer (melanoma, basal cell and squamous cell carcinomas) diagnostics by mapping the AF intensity decrease (photo-bleaching) rates under continuous 405 nm LED excitation. For parametric mapping of skin AF intensity decrease rates a sequence of filtered AF imaging under 405 nm LED excitation for 20 seconds at a power density of ~7 mW/cm2 with a frame rate 0.5 fps was recorded and analyzed by cloud-based prototype device. Several clinical cases and potential future applications of the proposed autofluorescence photobleaching rate imaging technique are discussed.
Automatic cell nuclei counting: a protocol to acquire images and to compare results between color and multispectral images
2013
International audience; High-throughput screening in histology and analysis need a necessary automatic cell or nucleus counting. Current methods and systems based on grayscale or color images give results with counting errors. We suggest to use multispectral imaging (with more than three bands) rather than color one for nucleus counting. A traditional acquisition chains uses a source of white light and a CCD camera in addition to the optical microscope. To pass to a multispectral acquisition, we use a Programmable Light Source (PLS) in the place of the white light source. This PLS is capable of generating different wavelengths in the visible spectrum. So, one color image and four multispect…
Crystal and molecular structure studies of (Z)-N-methyl-C-4-substituted phenyl nitrones by XRD, DFT, FTIR and NMR methods
2017
Abstract (Z)-N-methyl-C-4-substituted phenyl nitrones –O+N(Me)=C(H)R (Z-2a R = 4-ClC6H4, Z-2b R = 4-NO2C6H4, Z-2c R = 4-CH3OC6H4) were synthesized and characterized by elemental analyses, FTIR, 1H, 13C and DEPT-135 NMR spectroscopy and also by single crystal X-ray diffraction (in the case of Z-2a and Z-2b). The geometries of the nitrone molecules Z-2a, Z-2b and Z-2c and their E-isomers; (E)-N-methyl-C-4-chlorophenyl nitrone E-2a, (E)-N-methyl-C-4-nitrophenyl nitrone E-2b and (E)-N-methyl-C-4-methoxyphenyl nitrone E-2c were optimized using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory. The theoretical vibrational frequencies obtained by DFT calculations are in go…
CMB Anisotropy Computations Using Hydra Gas Code
2014
From FFP6 to FFP11, we presented the advances in our Cosmic Microwave Background (CMB) anisotropy computations using N-body Hydra Codes. For such computations, codes without baryons were used: First sequential versions and afterwards parallel ones. With both of them we computed the weak lensing and the Rees-Sciama contributions to the CMB angular power spectrum. Using our numerical techniques, we reported a lensing effect higher than that estimated in previous papers (for very small angular scales). Our CMB computations require less interpolations and approximations than other approaches. This could explain part of our excess of power in lensing computations. Our higher time and angular res…
Visible and near-infrared multispectral analysis of geochemically measured rock fragments at the Opportunity landing site in Meridiani Planum
2010
[1] We have used visible and near-infrared Panoramic Camera (Pancam) spectral data acquired by the Opportunity rover to analyze 15 rock fragments at the Meridiani Planum landing site. These spectral results were then compared to geochemistry measurements made by the in situ instruments Mossbauer (MB) and Alpha Particle X-ray Spectrometer (APXS) to determine the feasibility of mineralogic characterization from Pancam data. Our results suggest that dust and alteration rinds coat many rock fragments, which limits our ability to adequately measure the mineralogy of some rocks from Pancam spectra relative to the different field of view and penetration depths of MB and APXS. Viewing and lighting …
Theoretical spectroscopy of organic systems
1999
Abstract The complete active space (CAS) SCF method in conjunction with the multiconfigurational second-order perturbation theory (CASPT2) has been applied to study the electronically excited states of basic organic compounds. As shown in the lecture with a number of examples, the CASPT2 method is capable of yielding accurate results for relative energies and other properties of excited states, provided that flexible one-electron basis sets are employed. The applications comprise an ample range of systems and problems, including polyenes, conjugated and unconjugated dienes, alternant and nonalternant hydrocarbons, polyenals, etc. As a whole these studies enable both qualitative and quantita…