Results 241 to 250 of about 1,819,221 (292)

Theoretical calculation of pentachlorophenol spectrum

2011 International Conference on Multimedia Technology, 2011
Use the density functional optimization (DFT) B3LYP/6-311++G(d,p) to calculate the structure and infrared spectrum of pentachlorophenol. Besides, us the time-dependent density functional (TDDFT) B3LYP/6-311++G(d,p) to calculate uv-visible absorption spectrum of pentachlorophenol.
null Jianbin Du, null Yanlin Tang, null Bo Long   +2 more
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Additional theoretical calculations.

Alternative approach using replica-trick, full derivation of effective persistence length, and generalization to correlated disorder.
Witzky, Yannick, Schmid, Friederike, Nikoubashman, Arash   +2 more
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Theoretical Calculation of Thermal Transmittance

Applied Mechanics and Materials, 2016
The article is focused on the theoretical calculation of thermal transmittance for new plastic window frame. Constant making the thermos-technical requirements stricter lays higher demands on improvement of window frames which the weakest element from the point of heat engineering.
Adela Palková, Milan Palko
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Theoretical calculation of Martian airmass

Icarus, 1973
Analysis of spectroscopic observations of Mars requires values of the effective Martian airmass to obtain true abundances. Semi-arbitrary assumptions for the airmass correction have been used in most of the past publications on the subject. We have computed detailed values corresponding to specified slits superimposed on the disk of the planet, giving
Jerry H. Woodman, Edwin S. Barker
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Theoretical calculations in gaseous detonation

Combustion and Flame, 1960
Abstract Nistenxier Chapman Jougurt, strong and weak detonation properties have been obtained for a five atom [C. H. O. N. A.] system. A digital computer programme has been developed which determines detonation properties in steady one-dimensional equilibrium flow. The equations and method of solution are set forth.
C.L. Eisen, R.A. Gross, T.J. Rivlin
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Theoretical calculation of carbon clusters

International Journal of Quantum Chemistry, 1997
Structural parameters and energy have been calculated for C1-3 and C9 clusters using density functional theory through the deMon program. The C1-3 clusters were fully optimized using deMon; different basis sets were tested in order to choose the suitable one to be used in the C9 clusters.
Esther Agacino Valdes, Pablo De La Mora, Miguel Castro, Jaime Keller   +3 more
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Calculating theoretical base rates of score differences

The Clinical Neuropsychologist, 2017
In this study, we developed new methods to calculate theoretical base rates of score differences when more than two test scores are involved in score comparisons. The study compares the results of theoretical and observed base rates, and then explores whether these methods can be used in practice.We proposed the formulas and the Monte Carlo methods ...
Tianshu Pan, Jianjun Zhu, Troy Courville
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Fluorescein isothiocyanate: Molecular characterization by theoretical calculations

Chemical Physics, 2008
Quantum mechanical calculations have been used to investigate the conformation, molecular geometry, basicity and spectroscopic properties of fluorescein isothiocyanate in both the gas-phase and aqueous solution. Specifically, calculations have been performed considering the neutral, monoanionic and dianionic forms of this important fluorescent compound.
Casanovas, Jordi, Jacquemin, Denis, Perpète, Eric, Alemán, Carlos   +3 more
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Calculation of theoretical yields in metabolic networks*

Biochemistry and Molecular Biology Education, 2004
AbstractNature has created elaborate networks of reactions to convert substrates into the building blocks of living cells as well as a myriad of natural products. The biosynthetic pathways responsible for each metabolite produced have a certain material and energetic “cost” associated with them.
Avantika, Shastri, John, Morgan
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Theoretical calculations of turbulent bispectra

Journal of Fluid Mechanics, 1980
One-dimensional bispectra are computed from the statistical theory of turbulence (using the Test Field Model) and are compared with experiments. For an inertial range, we obtain B(k1, p1) = εk−3F(θ), where B is the two-dimensional Fourier transform of $\langle u({\bf x})u({\bf x}+\hat{\imath}\xi_1)u({\bf x}+\hat{\imath}\xi_2)\rangle $ with respect to ...
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