نتایج جستجو برای: solvation model
تعداد نتایج: 2108252 فیلتر نتایج به سال:
This paper presents an inverse model for SAR backscatter X band designed to snow and ice surfaces. The model inversion enables estimating the morphological characteristics of snow cover from SAR data. X Cosmo-Skymed sensor data was used in the experiment tested here for the region of Union Glacier Antarctica. We observed a precision in determining the estimated size of snow grains about 94%. Th...
Groups of galaxies are highly linked to cosmology: 1) groups are tidally destroyed by the tidal eld of the cluster they fall into; 2) spherical infall leads to the young cosmo-dynamical state of loose groups, a fundamental surface for groups, 0 ' 0:3, and the mixed nature of compact groups (virialized groups, groups at full collapse, and chance alignments within collapsing loose groups, for dec...
Solvation free energy is a fundamental thermodynamic quantity that should be determined to estimate various physicochemical properties of a molecule and the desolvation cost for its binding to macromolecular receptors. Here, we propose a new solvation free energy function through the improvement of the solvent-contact model, and test its applicability in estimating the solvation free energies o...
Computation of the solvation free energy for chemical and biological processes has long been of significant interest. The key challenges to effective solvation modeling center on the choice of potential function and configurational sampling. Herein, an energy sampling approach termed the “Movable Type” (MT) method, and a statistical energy function for solvation modeling, “Knowledge-based and E...
A Mw 7.1 earthquake struck the Eastern Anatolia, near the city of Van (Turkey), on 23 October 2011. We investigated the coseismic surface displacements using the InSAR technique, exploiting adjacent ENVISAT tracks and COSMO-SkyMed images. Multi aperture interferometry was also applied, measuring ground displacements in the azimuth direction. We solved for the fault geometry and mechanism, and w...
the acidity constants (pka) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (c-pcm) solvation model. the gasphaseenergies at the density functional theory (dft-mpw1pw91) and solvation energies athartree fock (hf) are combined to estimate the pka values which are very close to the experimentalvalues where, and ...
Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...
The model fluids containing hard ellipses (HEs) and Gay-Berne (GB) particles where their center is moving in one dimension and confined between two parallel walls with different interactions are investigated using Monte Carlo simulation, NVT ensemble. The dependency of fluid pressure with respect to the wall distances is studied. The oscillatory behaviors are seen in this quantity against ...
The recently discovered O(d; d) symmetry of the space of (slowly-varying) cosmo-logical string vacua in d + 1 dimensions is shown to be preserved in the presence of bulk string matter. The existence of O(d; d) conserved currents allows all the equations of string cosmology to be reduced to rst-order diierential equations. The perfect-uid approximation is not invariant under O(d; d) transformati...
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