نتایج جستجو برای: parr functions
تعداد نتایج: 491480 فیلتر نتایج به سال:
For the actinides, two segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) are developed. One of them must be used along with the non-relativistic Hamiltonian, whereas the other with the Douglas-Kroll-Hess (DKH) one. Adding diffuse functions of s, p, d, f, and g symmetries to the non-relativistic and relativistic sets, augmented basis sets are deve...
the dual diene/1,3-dipolar character of 1-h-imidazole 3-oxide, hio 1, allows this compound toparticipate in a competitive diels-alder (da)/1,3-dipolar cycloaddition (13dc) reaction toward c=sdouble bond of the electro-deficient sulfonyl methane sfm 2. the b3lyp/6-311++g(d,p) calculatedrelative gibbs free energies indicate that among the studied 13dc and da reactions, former iscompletely preferr...
Members: W.F. Dick (Co-Chairman) (Germany); P.J.F. Baskett (Co-Chairman) (UK); C.M. Grande (USA); H. Delooz (Belgium); W. Kloeck (South Africa); C. Lackner (Austria); M. Lipp (Germany); W. Mauritz (Austria); M. Nerlich (Germany); J. Nicholl (UK); J.P. Nolan (UK); P. Oakley (UK); M.J.A. Parr (UK), A. Seekamp (Belgium); E. Soreide (Norway); P.A. Steen (Norway); Luc van Camp (Belgium); B. Wolcke (...
Two recently published density functionals (A.D. Becke, J. Chem. Phys. 88 (1988) 1053 and C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 ( 1988) 785 ) arc used to calculate the correlation energies of first-row atoms, ions and molecules. The correlation contributions to ionization energies, electron aftinities and dissociation energies thus obtamed are ofcomparable quality to those of other den...
Development of the vertebrate limb is an important paradigm for studying the regulation of growth and patterning in three dimensions, and both classical experiments and recent molecular approaches have provided significant insights into the mechanisms involved. These studies have revealed that growth and patterning along the three orthogonal axes (anteroposterior, dorsoventral, and proximodista...
Sex steroids are known to interfere with the parr-smolt transformation of anadromous salmonids, and environmental estrogens such as nonylphenol have recently been implicated in reduced returns of Atlantic salmon in the wild. To determine the endocrine pathways by which estrogenic compounds affect smolt development and seawater tolerance, groups of juvenile Atlantic salmon were injected with one...
The Lu and Hf Isotopic Compositions of Meteorites: A Comparative Study of Alkali Flux Fusion and HF Parr Bomb Dissolution. A. Pourmand and N. Dauphas, The University of Chicago, Origins Lab, Department of Geophysical Sciences and Enrico Fermi Institute, 5734 South Ellis Avenue, Chicago, IL 60637 ([email protected]), California Institute of Technology, Division of Geological & Planetary Scie...
Ole Petter Ottersen, Jashodhara Dasgupta, Chantal Blouin, Paulo Buss, Virasakdi Chongsuvivatwong, Julio Frenk, Sakiko Fukuda-Parr, Bience P Gawanas, Rita Giacaman, John Gyapong, Jennifer Leaning, Michael Marmot, Desmond McNeill, Gertrude I Mongella, Nkosana Moyo, Sigrun Møgedal, Ayanda Ntsaluba, Gorik Ooms, Espen Bjertness, Ann Louise Lie, Suerie Moon, Sidsel Roalkvam, Kristin I Sandberg, Inger...
The [3+2] cycloaddition (32CA) reaction of an azomethine ylide (AY), derived from isatin and L-proline, with phenyl vinyl sulphone has been studied within Molecular Electron Density Theory (MEDT) at the ?B97X-D/6-311G(d,p) level. ELF topological analysis AY classifies it as a pseudo(mono)radical species two monosynaptic basins C1 carbon, integrating total 0.76 e. While strong electrophilic char...
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