Results 211 to 220 of about 104,544 (265)
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Simulated photodetachment spectra of AlH2−
The Journal of Chemical Physics, 2013We have carried out high-level ab initio calculations on AlH2 and its anion, as well as Franck-Condon factor calculations, which include anharmonicity and Duschinsky rotation, to simulate the photodetachment spectrum of AlH2−, with the aim of assigning the very recently reported photodetachment spectrum of AlH2− [X. Zhang, H. Wang, E. Collins, A.
Mok, DKW, Lee, EPF, Chau, FT, Dyke, JM
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The ab-initio simulation of auger spectra
Journal of Electron Spectroscopy and Related Phenomena, 1995Abstract An efficient approach for the theoretical ab-initio simulation of the Auger spectra of polyatomic systems is reviewed. The theoretical and computational framework, based on a Green's function method for the accurate calculation of dense double ionization spectra, includes methods for the quantitative evaluation of the two-hole density ...
TARANTELLI, Francesco +2 more
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Simulation of the UV/Vis spectra of flavonoids
2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE), 2015The UV/Vis properties of 14 naturally occurring flavonoids, including flavones, flavonols, and isoflavones, were investigated. The TDDFT approach in combination with the B3LYP method and 6–311+G(d, p) basis set was applied. To avoid the Kohn-Sham orbitals, whose shapes are misleading when used to interpret and describe electronic transitions, the ...
Jelena Tosovic +2 more
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Simulation of mammographic x‐ray spectra
Medical Physics, 1980Attempts to simulate Mo‐anode spectra for film mammography by using Mo filters with W‐anode tubes have been reported by several workers, and others have generated W‐like continua for xeromammographic purposes by heavy Al filtration of Mo‐anode tubes. In the present work the success of these simulations was tested by Si(Li) spectrometric methods that ...
G A, Johnson, F, O'Foghludha
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Simulation of dynamic bubble spectra in tissues
IEEE Transactions on Biomedical Engineering, 2001Decompression sickness (DCS) is the result of bubble formation in the body due to excessive/rapid reduction in the ambient pressure. Existing models relate the decompression stress either to the inert gas load or to the size of a single bubble in a tissue compartment. This paper presents a model that uses the gas exchange equations combined with bubble
Egi, SALİH MURAT +3 more
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Quantitative Analysis of Reflection Spectra: Evaluation of Simulated Reflection Spectra
1985Reflection photometry is a useful tool to study in vivo kinetic changes of hemoglobin, myoglobin, and the cytochromes. The problem of quantifying reflection spectra is still not satisfactorily solved. To compare the validity and the limits of different methods to analyze optical spectra (dual wavelength evaluation, reference spectra method, two-flux ...
J, Hoffmann, D W, Lübbers
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A simulation method for Doppler spectra
1988 IEEE 5th International Symposium on Spread Spectrum Techniques and Applications - Proceedings. Spread Technology to Africa (Cat. No.98TH8333), 2002To evaluate the performance of modern modulation techniques suited for time-variant multipath propagation, it is necessary to simulate such channels by computer models. A time-variant multipath channel distorts a transmission link by frequency and time dispersion. While the simulation of time dispersion can be accomplished by a finite tapped delay line,
Wetzker, Gunnar +2 more
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Tetrahedron Computer Methodology, 1989
Abstract A program for simulation of 13 C NMR spectra is described and included. The simulation of the spectrum of a given compound is based on its structure represented by a connection table and semiempirical equations which represent the sum of contributions of functional groups to chemical shifts of the spectrum.
Livija Lah, Marjan Tusar, Jure Zupan
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Abstract A program for simulation of 13 C NMR spectra is described and included. The simulation of the spectrum of a given compound is based on its structure represented by a connection table and semiempirical equations which represent the sum of contributions of functional groups to chemical shifts of the spectrum.
Livija Lah, Marjan Tusar, Jure Zupan
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Simulation of NMR Powder Spectra
Physica Status Solidi (a), 1992The basic principles and the main functions of a computer program are described which simulates solid-state NMR powder spectra when quadrupolar interaction and/or chemical shift anisotropy dominate the line broadening. Several application examples are given for various nuclei in solid materials.
J. P. Amoureux +3 more
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Spectra simulation of the argon plasma
Physica Scripta, 2011In this work, a simulation calculation scheme based on a collisional radiation model and employing detailed energy levels was developed under the framework of corona approximation for low-density plasmas. Atomic data such as energy levels, radiative transition rates, Auger rates, collision excitation and ionization cross sections needed for the ...
Z Geng, K Yao, Y Zou
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