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93 ta ish

Ish: Crown ether complexes of actinyls: a computational assessment of AnO<sub>2</sub>(15-crown-5)<sup>2+</sup>(An = U, Np, Pu, Am, Cm)

  1. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

    Chengteh Lee, Weitao Yang, Robert G. Parr

    Maqola198884 iqtibos
    ABI

  2. Density-functional thermochemistry. III. The role of exact exchange

    Axel D. Becke

    Maqola199374 iqtibos
    ABI

  3. Self-Consistent Equations Including Exchange and Correlation Effects

    W. Kohn, L. J. Sham

    Maqola196544 iqtibos
    ABI

  4. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides

    R. D. Shannon

    Maqola197630 iqtibos
    ABI

  5. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

    R. Krishnan, J. Stephen Binkley, Rolf Seeger +1

    Maqola198029 iqtibos
    ABI

  6. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint

    Alan E. Reed, Larry A. Curtiss, Frank Weinhold

    Sharh maqola19888 iqtibos
    ABI

  7. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

    A. D. McLean, G. S. Chandler

    Maqola19807 iqtibos
    ABI

  8. Natural population analysis

    Alan E. Reed, Robert B. Weinstock, Frank Weinhold

    Maqola19857 iqtibos
    ABI

  9. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

    Rick A. Kendall, Thom H. Dunning, Robert J. Harrison

    Maqola19925 iqtibos
    ABI

  10. Sarlavhasiz

    Boshqa4 iqtibos
    ABI

  11. COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

    Andreas Klamt, Gerrit Schüürmann

    Maqola19934 iqtibos
    ABI

  12. Investigation of Aquo and Chloro Complexes of UO<sub>2</sub><sup>2+</sup>, NpO<sub>2</sub><sup>+</sup>, Np<sup>4+</sup>, and Pu<sup>3+</sup> by X-ray Absorption Fine Structure Spectroscopy

    P. G. Allen, J. J. Bucher, David K. Shuh +2

    Maqola19973 iqtibos
    ABI

  13. Uranium(VI) bio-coordination chemistry from biochemical, solution and protein structural data

    J VANHORN, Hsu‐Shan Huang

    Maqola20053 iqtibos
    ABI

  14. Covalency in f-element complexes

    Michael L. Neidig, David L. Clark, Richard L. Martin

    Maqola20123 iqtibos
    ABI

  15. The Chemistry of the Actinide and Transactinide Elements

    Lester R. Morss, Edelstein, Norman M., J. Fuger +1

    Kitob20063 iqtibos
    ABI

  16. Rationale for mixing exact exchange with density functional approximations

    John P. Perdew, Matthias Ernzerhof, Kieron Burke

    Maqola19963 iqtibos
    ABI

  17. Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials

    Xiaoyan Cao, Michael Dolg

    Maqola20013 iqtibos
    ABI

  18. Vibrational Spectroscopy of Mass-Selected [UO<sub>2</sub>(ligand)<i><sub>n</sub></i>]<sup>2+</sup>Complexes in the Gas Phase:  Comparison with Theory

    Gary S. Groenewold, Anita K. Gianotto, Kevin C. Cossel +6

    Maqola20063 iqtibos
    ABI

  19. Segmented contraction scheme for small-core actinide pseudopotential basis sets

    Xiaoyan Cao, Michael Dolg

    Maqola20042 iqtibos
    ABI

  20. Incorporating Size Selectivity into Synergistic Solvent Extraction:  A Review of Crown Ether-Containing Systems

    Andrew H. Bond, Mark L. Dietz, R. Chiarizia

    Sharh maqola20002 iqtibos
    ABI

  21. Charge, bond order and valence in the AB initio SCF theory

    I. Mayer

    Maqola19832 iqtibos
    ABI

  22. Experimental and Theoretical Studies on the Fragmentation of Gas-Phase Uranyl–, Neptunyl–, and Plutonyl–Diglycolamide Complexes

    Yu Gong, Han‐Shi Hu, Linfeng Rao +2

    Maqola20132 iqtibos
    ABI

  23. Probing the Electronic Structure and Chemical Bonding in Tricoordinate Uranyl Complexes UO<sub>2</sub>X<sub>3</sub><sup>–</sup> (X = F, Cl, Br, I): Competition between Coulomb Repulsion and U–X Bonding

    Jing Su, Phuong D. Dau, Yiheng Qiu +5

    Maqola20132 iqtibos
    ABI

  24. Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning

    Nikolas Kaltsoyannis

    Maqola20122 iqtibos
    ABI

  25. A simple measure of electron localization in atomic and molecular systems

    Axel D. Becke, Kenneth E. Edgecombe

    Maqola19902 iqtibos
    ABI