نتایج جستجو برای: potential energy functions
تعداد نتایج: 2077159 فیلتر نتایج به سال:
The performance of a molecular mechanics force field depends on the form of its potential energy function as well as on their parametrization. In the consistent force field (CFF), the fundamentallv empirical nature of potential energy functions is recognized by their refinement through optimization which is an integral part of the CFF concept. A graphical interface to the optimization algorithm...
abstract in the present research solution of chalcopyrite in sulfuric acid in hydrometallurgy method using electrochemistry with cyclic voltammetry technique has been investigated. the value of maximum reduction peak current of copper ions represents the measure of solubility. in this research different parameters temperature, potential, potential exert time, chalcopyrite concentration, sulfur...
We report third-order symmetry-adapted perturbation theory (SAPT) calculations for several dimers whose intermolecular interactions are dominated by induction. We demonstrate that the single-exchange approximation (SEA) employed to derive the third-order exchange-induction correction (E(exch-ind)((30))) fails to quench the attractive nature of the third-order induction (E(ind)((30))), leading t...
The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets...
Noise and coupling can optimize the response of arrays of nonlinear elements to periodic signals. We analyze such array-enhanced stochastic resonance (AESR) using finite-state transition rate models. We simply derive the transition rate matrices from the underlying potential energy function of the corresponding Langevin problem. Our implementation exploits Floquet theory and provides useful the...
Structures of the isomeric adamantanediyl dications C(10)H(14)(2+) and protio-1- and protio-2-adamantyl dications C(10)H(16)(2+) were investigated by using the density functional theory (DFT) method at the B3LYP/6-31G** level. Four structures, 1 b-e, were found to be minima on the potential energy surface of C(10)H(14)(2+). The 1,3-adamantanediyl dication 1b with two bridgehead tertiary carboca...
We calculate accurate potential energy curves for HeO(-), NeO(-), and ArO(-), including the full counterpoise correction and allowing for spin-orbit effects. Comparison with previous curves is presented, where these are available. The three curves, (2)Sigma(12) (+), (2)Pi(12), and (2)Pi(32), are used to derive spectroscopic constants and to calculate the transport coefficients for O(-) moving i...
نمودار تعداد نتایج جستجو در هر سال
با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید