in this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (swcnt) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. we used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the p...

we have evaluated the nmr shielding tensors for active site of oxidized ayurin azurin is classified to atype i copper protein with et functionality. we have computed nmr shielding tensor at .133lyp and idlevels by usum 6-3ig basis set in the gas phase and in different solvents such as water, hmso,nitromethane, methanol, ethanol, acetone ,dicholoroethane. these solvents represent a wide range of...

Ciênc. Tecnol. Aliment., Campinas, 21(1): 10-13, jan.-abr. 2001 1 Recebido para publicação em 11/09/98. Aceito para publicação em 30/06/00. 2 Jahan Vegetable Oil Co., Research Department. 16 Daman Afshar st., wali-Assr Ave., Above wanak sq. Tehran 19697, Iran. SUMMARY Spent nickel catalyst (SNC) has the potential of insulting the quality of the environment in a number of ways. Its disposal has ...

the basics of quantum mechanics and statistical thermodynamics were used to predict the potential energy and intermolecular forces of asphaltene molecules. the parameters associated with the chemical structure were also estimated for a specific asphaltene molecule to predict the mie potential function. based on the structural results, a new form of the virial eos with peneloux correction was de...

Does aqueous solvent discriminate among peptide conformers? To address this question, we computed the solvation free energy of a blocked, 12-residue polyalanyl-peptide in explicit water and analyzed its solvent structure. The peptide was modeled in each of 4 conformers: alpha-helix, antiparallel beta-strand, parallel beta-strand, and polyproline II helix (P(II)). Monte Carlo simulations in the ...

The chemical equilibria concerning formic acid are computationally investigated in water over a wide range of thermodynamic conditions. The solvation free energies for relevant C1 compounds are evaluated in the method of energy representation, and are used to assess the solvent effect on the formic acid reactions. In the two competitive decomposition processes of formic acid, the solvent strong...

In 2014, Amin, Heidari, and Kearns proved that tree networks can be learned by observing only the infected set of vertices of the contagion process under the independent cascade model, in both the active and passive query models. They also showed empirically that simple extensions of their algorithms work on sparse networks. In this work, we focus on the active model. We prove that a simple mod...

Predicting the expansion of an urban boundary using spatial logistic regression and hybrid raster–vector routines with remote sensing and GIS Amin Tayyebi, Phillips Christian Perry & Amir Hossein Tayyebi a University of Wisconsin-Madison, Wisconsin Energy Institute, Madison, WI, USA b Department of Natural Resources, New York Cooperative Fish and Wildlife Research Unit, Cornell University, Itha...