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

  1. Сарлавҳасиз

    Бошқа1117 иқтибос
    ABI

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

    Chengteh Lee, Weitao Yang, Robert G. Parr

    Мақола198884 иқтибос
    ABI

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

    Axel D. Becke

    Мақола199374 иқтибос
    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

    Мақола200729 иқтибос
    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

    Мақола201317 иқтибос
    ABI

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

    Karen Schuchardt, Brett Didier, Todd Elsethagen +5

    Мақола200715 иқтибос
    ABI

  7. Density Functionals with Broad Applicability in Chemistry

    Yan Zhao, Donald G. Truhlar

    Мақола20088 иқтибос
    ABI

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

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

    Мақола20126 иқтибос
    ABI

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

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

    Мақола20046 иқтибос
    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

    Мақола19946 иқтибос
    ABI

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

    Carter W. Abney, Shubin Liu, Wenbin Lin

    Мақола20135 иқтибос
    ABI

  12. Coordination chemistry in the ocean

    Yi Lu

    Бошқа20144 иқтибос
    ABI

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

    Lu Zhou, Mike Bosscher, Changsheng Zhang +8

    Мақола20144 иқтибос
    ABI

  14. The Chemistry of the Actinide and Transactinide Elements

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

    Китоб20063 иқтибос
    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

    Мақола20063 иқтибос
    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

    Мақола20093 иқтибос
    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

    Мақола20073 иқтибос
    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

    Мақола20133 иқтибос
    ABI

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

    David Feller

    Мақола19963 иқтибос
    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

    Мақола20062 иқтибос
    ABI

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

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

    Шарҳ мақола20032 иқтибос
    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

    Мақола20132 иқтибос
    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

    Мақола20132 иқтибос
    ABI

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

    Skye Fortier, Trevor W. Hayton

    Мақола20092 иқтибос
    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

    Мақола19982 иқтибос
    ABI