The dissociative adsorption of cyclopentadiene (C(5)H(6)) on Cu(111) yields a cyclopentadienyl (Cp) species with strongly anionic characteristics. The Cp potential energy surface and frictional coupling to the substrate are determined from measurements of dynamics of the molecule together with density functional calculations. The molecule is shown to occupy degenerate threefold adsorption sites...

We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimizat...

По выбранной ортогональной последовательности полиномов $\{p_n(s)\}_{n=0}^{\infty}$, которая имеет дискретный спектр, строится энергетический спектр $E_k=f(s_k)$, где $\{s_k\}$ - точки конечного или бесконечного дискретного спектра полиномов. С помощью подхода к квантовой механике, который основан не на функциях потенциала, а ортогональных полиномах, зависящих от энергии, построена локальная чи...

the interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the monte carlo simulation. in this paper we present quantitative results of monte carlo calculations of potential energies of ...

the one-dimensional model of lippincott and schroeder for hydrogen bond has been re-examined and it has been shown that o-h bond distance depends on repulsive van der waals and attractive electrostatic potentials.it has been shown that constant b in the van der waals repulsion potential is not transferable to all hydrogen bonds. the possibility of obtaining the semi-empircal parameters in the l...

here, the concept of quantum potential that has been illustrated in extended phase space (eps) in previous works is explored for its marginal behavior. unlike in configuration space, different representations of the quantum mechanics can be found in eps when exploiting appropriate canonical transformations. these canonical transformations revealed that there exist several representations in whi...

the electronic absorption spectral line shape of a diatomic molecule with harmonic potential curves is calculated using the time correlation function formalism. both the equilibrium shift and the frequency shift of the two linking electronic states ate taken into account. the spectrum is also calculated using the cumulated expansion which is related to the correlation function of the time-depen...

Proteins require specific three-dimensional conformations to function properly. These “native” conformations result primarily from intramolecular interactions between the atoms in the macromolecule, and also intermolecular interactions between the macromolecule and the surrounding solvent. Although the folding process can be quite complex, the instructions guiding this process are specified by ...