نتایج جستجو برای: amin potential energy solvent effect
تعداد نتایج: 3118324 فیلتر نتایج به سال:
Recent experiments have shown that transport properties of molecular-scale devices can be reversibly altered by the surrounding solvent. Here, we use a combination of first-principles calculations and experiment to explain this change in transport properties through a shift in the local electrostatic potential at the junction caused by nearby conducting and solvent molecules chemically bound to...
the structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). the effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (tot) of this molecule has been explored. the thermodynamicproperties of the title compound at different temperatures have been calculated. also, the parasubstitutionseffect on...
in this investigation the effect of external field on the electron density of nanostructures of cds, cdse, cdte, gaas and polymeric structure of three, four, five and six units of cds as a kind of nanosolar cells has been studied theoretically. as modeling this system in nanodimension, molecular structures has used. specific properties of molecular structures permit us to consider different sym...
equilibria of the reaction of molybdenum(vi) with l-aspartic acid (asp) and l- glutamic acid(glu) have been studied by spectrophotometric measurements in mixed solvent systems at an ionicstrength of 0.2 mol/dm3 sodium perchlorate, employed (15, 20, 25, 30± 0.1°c) at ph ranges of 3.2to 5.5 with a high ratio of ligand to metal. the stability constants of the complexes and theresulting free energy...
during natural gas processing, water in natural gas may cause to hydrates formation in pipelines which may lead to serious damages to process equipments. given the problems raised by present of water in natural gas, glycol solvent uses to remove water.in contact of glycol with gas always an amount of btex and voc absorb along with water, which on glycol recovery process, these substances separa...
We cast the problem of protein transfer free energy within the formalism of density functional theory (DFT), treating the protein as a source of external potential that acts upon the solvent. Solvent excluded volume, solvent-accessible surface area, and temperature dependence of the transfer free energy all emerge naturally within this formalism, and may be compared with simplified "back of the...
The quantum Hall effect is studied numerically in modulated two-dimensional electron systems in the presence of disorder. Based on the scaling property of the Hall conductivity as well as the localization length, the critical energies where the states are extended are identified. We find that the critical energies, which are distributed to each of the subbands, combine into one when the disorde...
a novel silver (ag) nanocomposite electrode was proposed that fabricated from metal nanostructures and ionic liquids. the combined application of unique properties of nanomaterials and ionic liquids in the design of this ag nanocomposite results in electrodes with interesting advantages compared to the conventional metal disk electrode. in the first part of this thesis, the elecrocatalytic eff...
the interaction of biomolecules with carbon nanotubes (cnts) has generated a great deal ofinterest in the past few years. the interaction between b-form single-strand dna (ssdna) andsingle-walled carbon nanotubes (swcnts) is a subject of intense current interest; however thereare a relatively small number of papers in the literature dealing with interaction of dna andswcnts. in this work we inv...
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