Structural biology is now central to very wide ranging investigations of gene function and drug discovery. X-ray crystallography (XRX) is the main tool for determining protein structure. But XRX has some specific limitations: it relies on the electron density deduced from diffraction patterns taken from crystals to identify the presence of metal ions, but cannot in general unambiguously assign ...

Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions ...

Theoretical electron density-sensitive line ratios R1 − R6 of Ar XIV soft X-ray emission lines are presented. We found that these line ratios are sensitive to electron density ne, and the ratio R1 is insensitive to electron temperature Te. Recent work has shown that accurate atomic data, such as electron impact excitation rates, is very important for reliable determination of the electron densi...

Theoretical electron density-sensitive line ratios R1 − R6 of Ar XIV soft X-ray emission lines are presented. We found that these line ratios are sensitive to electron density ne, and the ratio R1 is insensitive to electron temperature Te. Recent work has shown that accurate atomic data, such as electron impact excitation rates, is very important for reliable determination of the electron densi...

In this paper, plasma main characteristics such as electron mean temperature, electron number density, and oscillation frequency have been measured experimentally using the double Langmuir probe diagnostic system. In our experiment, the plasma was generated by applying the low pressure dc glow discharge in several common gases. The experimental results indicated the highest plasma density and o...