LANL2DZ basis sets recontracted in the framework of density functional theory

In this paper we report recontracted LANL2DZ basis sets for first-row transition metals. The valence-electron shell basis functions were recontracted using the PWP86 generalized gradient approximation functional and the hybrid B3LYP one. Starting from the original LANL2DZ basis sets a cyclic method was used in order to optimize variationally the contraction coefficients, while the contraction scheme was held fixed at the original one of the LANL2DZ basis functions. The performance of the recontracted basis sets was analyzed by direct comparison between calculated and experimental excitation and ionization energies. Results reported here compared with those obtained using the original basis sets show clearly an improvement in the reproduction of the corresponding experimental gaps.     

General meeting of the Division of Chemistry and Materials Sciences of the Russian Academy of Sciences

Russian Chemical Bulletin -     

General Meeting of the Division of Chemistry and Materials Sciences of the Russian Academy of Sciences

Russian Chemical Bulletin -     

Calibration of the HB-line active well neutron coincidence counter for measure of LANL 3013 highly enriched uranium product splits

In this paper, the setup, calibration, and testing of the F-Area Analytical Labs active well neutron coincidence counter (HV-221000-NDA-X-1-DK-AWCC-1) in SRNL are described for use in the Savannah River Site (SRS) transuranium metal production facility to enable assay of mixed uranium/plutonium metal product. The instrument was required within a three-month window for availability upon receipt of LANL uranium oxide samples into the SRS facility. Calibration of the instrument in the SRNL nuclear nondestructive assay facility in the range 10–400 g HEU is described. We also report qualification and installation of the instrument for assay of the initial suite of product samples.     

Agreement on the Scientific Cooperation between the Russian Academy of Sciences and the USA National Academy of Sciences

Information

Agreement on the Scientific Cooperation between the Russian Academy of Sciences and the USA National Academy of Sciences     

Practical application of thermal ionization mass spectrometry for the determination of plutonium for the LANL Bioassay Program (LA-UR-00-1697)

Utilization of thermal ionization mass spectrometry as a routine analytical service provided to the Los Alamos National Laboratory Bioassay Program has evolved significantly since its implementation just over three years ago. Converting this unique research tool designed to support nuclear weapons testing to a quasi-production mode for the routine analysis of ~300 urine samples/year for ultra-low levels of plutonium has required resolution of numerous practical issues. These issues include clean-room sample preparation, adequate tracer recovery, customer specified turn-around times, throughput, water and urine blank values, statistical data reduction, and quality control and performance evaluation sample requirements.     

General meeting of the Division of Chemical Sciences,Academy of Sciences USSR,December 24 and 25, 1959

Russian Chemical Bulletin -     

Russian Academy of Sciences

The history of the foundation and development of Russian Academy of Sciences is briefly outlined. The role of the Academy in the formation of the Russian scientific community and national educational system, in solution of defense and political problems, etc., is mentioned.     

聚合物科学进展

本文对2011~2013年我国高分子科学重要研究进展进行了综述。全文分为高分子化学、响应性高分子、高分子物理、高分子组装、超分子聚合物、光电功能聚合物、生物医用高分子、石墨烯/聚合物复合体系、聚合物杂化体系和高分子工程等10部分。近年我国内地学者发表的高分子领域研究论文总量跃居世界第一,论文引用数跃居第二,在诸多分支领域中学科发展水平大幅提高,达到或接近国际水平的研究成果快速增多,国际影响力逐年提高。我国高分子学者通过基础研究,为高分子工业技术水平提升和创新也做出了许多贡献。本文还对本学科前沿、发展趋势进行了介绍与展望。文中共引用了227篇参考文献。