Large scale random phase calculations for direct self-consistent field wavefunctions

We present an implementation of the double-direct random phase approximation (DDRPA) method for closed-shell and one-open-shell systems. The method is termed double-direct since (1) it is driven directly by the atomic orbital integrals, and since (2) it uses iterative techniques based on direct linear transformations for solving the RPA eigenvalue equations and sets of linear equations. The method can be used for calculating linear response properties such as polarizabilities and excitation spectra of large species. We demonstrate its potential by calculating excitation energies and transition moments as well as static and dynamic polarizabilities of para-nitroaniline. \uc2\ua9 1993

3D analysis of phase separation in ferritic stainless steels

The embrittlement of ferritic stainless steels during low temperature aging is attributed to the phase separation with Fe and Cr demixing. The small scale of the decomposed structure with only minor compositional fluctuations and short distances between the enriched and depleted regions has been a challenge for quite some time. A wide selection of experimental and modeling tools have been used to quantify these types of structures. These analyses often focus on rather late stages of decomposition where the mechanical properties are already seriously affected. The recent advance in 3D tools like phase-field and atom probe tomography have created a need for good quantitative procedures of evaluating the structure and also to link results from the continuum approach to the individual atom measurements. This work aims at addressing this need

Measurements of 106Ru in Sweden during the autumn 2017: Gamma-ray spectrometric measurements of air filters, precipitation and soil samples, and in situ gamma-ray spectrometry measurement

During the last days of September to the first days of October in 2017, a unique detection of106Ru was observed in air filters sampled at different locations in Sweden via the national air monitoring network. Furthermore, measurements of precipitation also showed the presence of106Ru. This initiated soil sampling and in situ gamma-ray spectrometry at one of the locations

Acid-Base Switching of Tautomerism and Conformation of a Dioxoporphyrin for Integrated Binary Subtraction

Compared with most of the reported logic devices based on the supramolecular approach, systems based on individual molecules can avoid challenging construction requirements. In this work, a novel dioxoporphyrin DPH22 was synthesized, and two of its tautomers were characterized by single crystal X-ray diffraction analyses. DPH22 exhibits multichannel controllable stepwise tautomerization, protonation and deprotonation processes by its interactions with H+ and F-. Using the addition of H+ and F- as the inputs and UV-vis absorption values at 412, 510, 562 and 603 nm as outputs, the controlled tautomerism of DPH22 has been successfully used for the construction of an integrated molecular level half-subtractor and comparator. Besides, this acid and base switched tautomerism turns out to be reversible, endowing the system with ease of reset and recycling, and there is no need to modulate complicated intermolecular interactions and electron/charge transfer processes

Erratum: \u201cDensity-functional and electron correlated study of five linear birefringences\u2014Kerr, Cotton\u2013Mouton, Buckingham, Jones and magnetoelectric\u2014in gaseous benzene\u201d J. Chem. Phys. 121, 8814 2004; \u201cDensity-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase\u201d J. Chem. Phys. 122, 234314 2005; and \u201cA computational study of some electric and magnetic properties of gaseous BF3 and BCl3\u201d J. Chem. Phys. 123, 114307 2005

Erratum: \u201cDensity-functional and electron correlated study of five linear birefringences\u2014Kerr, Cotton\u2013Mouton, Buckingham, Jones and magnetoelectric\u2014in gaseous benzene\u201d \u2020J. Chem. Phys. 121, 8814 \u201e2004\u2026\u2021; \u201cDensity-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase\u201d \u2020J. Chem. Phys. 122, 234314 \u201e2005\u2026\u2021; and \u201cA computational study of some electric and magnetic properties of gaseous BF3 and BCl3\u201d \u2020J. Chem. Phys. 123, 114307 \u201e2005\u2026\u202