Semi-Empirical (MNDO).
Synthesis, Structure and Semi-Empirical Calculations on an Erbium (III) Quaternary Chelate
... study, semi-empirical quantum chemistry methods (Sparkle/PM6 and Sparkle/PM7) have been used so as to predict the ground state geometry of the molecule and basic spectroscopic ...
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Semi-empirical approach to the simulation of molecule-surface reaction dynamcis
... a semi-empirical density functional theory (DFT) approach [10, 11] for computing barriers on flat surfaces has been demonstrated, it has long been known [12] that catalyzed reactions proceed mainly over ...
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A Semi-Empirical Approach for the Cohesive Energy of the Alkali Halides
... The cohesive energy of ionic compounds has been studied by many authors over the last several decades [e.g.1]. These incorporate various possible effects. As a result of the comprehensive nature of the treatments, these ...
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Semi Empirical Derivations Pertaining to 4G Model of Final Unification
... With reference to three large gravitational constants assumed to be associated with weak, strong and electromagnetic interactions, many practical applications have been developed in earlier publications [1-7]. Including ...
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Synthesis and Assessment of Anti-inflammatory Activity of a Chlorosubstituted Chalcone Derivatives and using the Semi-empirical Methods to Measure the Linked Physicochemical Parameters
... (Semi- empirical) method used, today in the field of Chemi- informatics, is PM3, was used to estimate, total energy, heat of formation (ΔH), dipole moment, hydrophobic- ity (log-p), the highest energy of ...
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New Formulation for Semi Empirical Correlations for Penetration Jets
... DOI: 10.4236/wjnst.2019.92007 103 World Journal of Nuclear Science and Technology created by a low mass flux of injection. The case where multiple jets are simul- taneously created by different holes was explored by Cho ...
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A Semi-Empirical Model of Rain Attenuation at Ka-Band in Northern Taiwan
... Making use of the Gamma-distribution for DSD along with a two- year set of continuously measured data, and taking into account the extinction cross section estimated by Mie approximation and T-Matrix, a ...
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Fuselage aerodynamics analysis through semi empirical method and computational aerodynamics
... aerodynamics semi empirical method such as DATCOM, (2) Computational Aerodynamics/ Computational Fluid Dynamics and (3) Experimental aerodynamics by using wind ...
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Hydrodynamic Analysis of AUV Hulls Using Semi empirical and CFD Approach
... the semi-empirical techniques. The Semi-empirical approach is easier to apply, can be computed fast and are likely to yield satisfactory ...results. Semi-empirical equations ...
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An improved semi-empirical model for the densification of Antarctic firn
... use semi-empirical pa- rameterizations (Herron and Langway (1980); Barnola et ...the semi-empirical steady- state solution of Herron and Langway (1980), while for the lower part the equations ...
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Hydrogen dissociation on metal surfaces: A semi-empirical approach
... this semi-empirical version of the XC functional to a set of experimental data for a molecule interacting with a surface may allow the production of an accurate PES ...
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A Semi-empirical Model of Air Waves Induced by Falling Rock in a Closed Goaf
... the semi-empirical model and elucidated the law of the uniform motion ...the semi-empirical model could estimate the velocity of air wave induced by falling rock accurately and ...the ...
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Analysis of the Semi-Empirical methods used for the estimation of the load capacity of the Soil-Pile, using the stratificated Soil.
... some semi-empirical methods used for the estimation of the load capacity of soil and piles based on the SPT tests, Load capacity tests and local standard of Hubei Province, for the estimation of the load ...
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Semi Empirical Oscillator Strengths and Lifetimes for the P IV Spectrum
... With the existing data from several authors that contributed to the spectrum using different light sources, and optimizing the electrostatic parameters by a least-squares procedure when [r] ...
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Comparative Study of the Antioxidant Properties of Trolox, Ascorbic Acid and Butyl Hydroxytolene (BHT) by the Methods of Quantum Chemistry
... the semi- empirical method rather indicate BHT as more antioxidant than trolox and ascorbic ...the semi-empirical method and by the DFT methods were not contradictory with regard to the ...
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A theoretical study of TPA like tumour promotors and inositol polyphosphates
... the semi-empirical calculation to a fifth for particularly poor initial ...from semi-empirical and ab initio calculations (see chapter ...
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Evolution of nuclear properties in the long chain of Sn isotopes from A=100 to A=132
... This paper presents results of both microscopical and semi-empirical calculations of single-particle characteristics of nuclei and nuclear binding energies, as well as their root-mean-sq[r] ...
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Hydro stochastic interpolation coupling with the Budyko approach for prediction of mean annual runoff
... by empirical formulae linking spatial features, ...a semi-empirical approach to model the deterministic process of the runoff, the Budyko frame- work has been popularly used to analyze the ...
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An experiment to measure raindrop collection efficiencies: influence of rear capture
... Collection efficiencies measured for drops of 2 mm in diameter as a function of relative humidity, and comparison with the model of Davenport and Peters (1978), a semi-empirical corr[r] ...
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Soil Liquefaction Potential Studies of Guwahati City – A Critical Review
... In the study by Raghukanth and Dash (2010) [16], they used the Idriss and Boulanger method (2006) [10] which is an updated and better method for determining the liquefaction potential of a particular soil profile as ...
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