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140 ta ish

Ish: Promising density functional theory methods for predicting the structures of uranyl complexes

  1. Sarlavhasiz

    Boshqa1117 iqtibos
    ABI

  2. 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

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

    Axel D. Becke

    Maqola199374 iqtibos
    ABI

  4. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

    Yan Zhao, Donald G. Truhlar

    Maqola200729 iqtibos
    ABI

  5. Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

    Martin Walker, Andrew J. A. Harvey, Ananya Sen +1

    Maqola201317 iqtibos
    ABI

  6. Basis Set Exchange:  A Community Database for Computational Sciences

    Karen Schuchardt, Brett Didier, Todd Elsethagen +5

    Maqola200715 iqtibos
    ABI

  7. Density Functionals with Broad Applicability in Chemistry

    Yan Zhao, Donald G. Truhlar

    Maqola20088 iqtibos
    ABI

  8. Sequestering uranium from seawater: binding strength and modes of uranyl complexes with glutarimidedioxime

    Guoxin Tian, Simon J. Teat, Zhiyong Zhang +1

    Maqola20126 iqtibos
    ABI

  9. A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

    Takeshi Yanai, David P. Tew, Nicholas C. Handy

    Maqola20046 iqtibos
    ABI

  10. Energy-adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide

    W. Küchle, Michael Dolg, Hermann Stoll +1

    Maqola19946 iqtibos
    ABI

  11. Tuning Amidoximate to Enhance Uranyl Binding: A Density Functional Theory Study

    Carter W. Abney, Shubin Liu, Wenbin Lin

    Maqola20135 iqtibos
    ABI

  12. Coordination chemistry in the ocean

    Yi Lu

    Boshqa20144 iqtibos
    ABI

  13. A protein engineered to bind uranyl selectively and with femtomolar affinity

    Lu Zhou, Mike Bosscher, Changsheng Zhang +8

    Maqola20144 iqtibos
    ABI

  14. The Chemistry of the Actinide and Transactinide Elements

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

    Kitob20063 iqtibos
    ABI

  15. 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

  16. Theoretical studies of UO2(OH)(H2O)n+, UO2(OH)2(H2O)n, NpO2(OH)(H2O)n, and PuO2(OH)(H2O)n+ (n≤21) complexes in aqueous solution

    Zhiji Cao, K. Balasubramanian

    Maqola20093 iqtibos
    ABI

  17. Gas-Phase Chemistry of Actinides Ions:  New Insights into the Reaction of UO<sup>+</sup>and UO<sup>2+</sup>with Water

    María del Carmen Michelini, Nino Russo, Emilia Sicilia

    Maqola20073 iqtibos
    ABI

  18. Seawater Uranium Sorbents: Preparation from a Mesoporous Copolymer Initiator by Atom‐Transfer Radical Polymerization

    Yan‐Feng Yue, Richard T. Mayes, Jungseung Kim +6

    Maqola20133 iqtibos
    ABI

  19. The role of databases in support of computational chemistry calculations

    David Feller

    Maqola19963 iqtibos
    ABI

  20. Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution

    Keith E. Gutowski, David A. Dixon

    Maqola20062 iqtibos
    ABI

  21. Rational Design of Sequestering Agents for Plutonium and Other Actinides

    Anne E. V. Gorden, Jide Xu, Kenneth N. Raymond +1

    Sharh maqola20032 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. Oxo ligand functionalization in the uranyl ion (UO22+)

    Skye Fortier, Trevor W. Hayton

    Maqola20092 iqtibos
    ABI

  25. Theoretical studies of the structures and vibrational frequencies of actinide compounds using relativistic effective core potentials with Hartree–Fock and density functional methods: UF6, NpF6, and PuF6

    P. Jeffrey Hay, Richard L. Martin

    Maqola19982 iqtibos
    ABI