The anionic base pairs of adenine and thymine, (AT)(-), and 9-methyladenine and 1-methylthymine, (MAMT)(-), have been investigated both theoretically and experimentally in a complementary, synergistic study. Calculations on (AT)(-) found that it had undergone a barrier-free proton transfer (BFPT) similar to that seen in other dimer anion systems and that its structural configuration was neither...

in this work, the (100) surface of au and pts face centered cubic lattice, has been simulated in monte-carlo method, using a 486-dx2 computer. the potential equation that was used for the interaction among atoms in the metal surfaces is called sutton and chen potential. this potential is introduced for the interaction of floating nuclei in the electron sea, and attractive term is a many body po...

The lateral interaction for molecular orientation rearrangement of adsorbates was investigated using high-resolution electron-energy-loss spectroscopy (HREELS). The adsorption configuration of CO on Pd(110) was identified, based on the observation of hindered rotational vibrations in the dipole-scattering spectra. With increasing coverage, the CO orientation switches from the upright configurat...

The low-lying electronic states of Ga2N, GaN2 and the corresponding anions and cations have been investigated using B3LYP, MP2, CCD, complete active space multi-configuration self-consistent field technique (CASSCF) and multi-reference singles + doubles configuration interaction (MRSDCI) calculations. Potential energy surfaces, geometries, energy separations, adiabatic ionization energies, elec...

We have observed K-shell and L-shell hollow beryllium atoms (2s(2)2p3s and 1s3s(2)3p) created by photoexcitation using synchrotron radiation. Resonance shapes were fitted to the Fano profile and the parameters were deduced. A Dirac-Fock calculation was performed to identify the configuration of the peaks and to predict other hollow atomic peaks. The results of the calculation were in good agree...

ackground: The number of older adults living in the United States continues to increase, and recent research has begun to target interventions to older adults who have mobility limitations and are at risk for disability. The objective of this study is to describe and examine correlates of health-related quality of life in this population subgroup using baseline data from a larger intervention s...

In this paper we study the thermodynamics of the one dimensional continuum analogue of the Falicov-Kimball model in the strongly correlated limit using a method developed by Salsburg, Zwanzig and Kirkwood for the Takahashi gas. In the ground state it is found that the f electrons form a cluster. The effect of including a Takahashi repulsion between f particles is also studied where it is found ...

Electron–electron correlation in quantum chemistry calculations can be analysed in terms of entanglement between electrons. Two exactly solvable models: two fixed spin-1/2 particles and two-electron two-site Hubbard model are used to define and discuss the entanglement as a function of the system parameters. Ab initio configuration interaction calculation for entanglement is presented for the H...

This paper proposes a model for configuring cellular networks to study the dynamics of mobility between a single cell and its adjacent cells. It differs from most models considered in the literature by explicitly incorporating the dependency between the handoff rate and the system state. Besides, the handoff rate is also a function of cell size and subscriber mobility. Extensive computational e...