Works cited by this work

140 works

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

Untitled
Other1117 citations
ABI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Density-functional thermochemistry. III. The role of exact exchange
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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
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ABI
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
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ABI
Basis Set Exchange: A Community Database for Computational Sciences
Karen Schuchardt, Brett Didier, Todd Elsethagen +5
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Density Functionals with Broad Applicability in Chemistry
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Sequestering uranium from seawater: binding strength and modes of uranyl complexes with glutarimidedioxime
Guoxin Tian, Simon J. Teat, Zhiyong Zhang +1
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ABI
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
Takeshi Yanai, David P. Tew, Nicholas C. Handy
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ABI
Energy-adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide
W. Küchle, Michael Dolg, Hermann Stoll +1
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ABI
Tuning Amidoximate to Enhance Uranyl Binding: A Density Functional Theory Study
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ABI
Coordination chemistry in the ocean
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Other20144 citations
ABI
A protein engineered to bind uranyl selectively and with femtomolar affinity
Lu Zhou, Mike Bosscher, Changsheng Zhang +8
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ABI
The Chemistry of the Actinide and Transactinide Elements
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ABI
Vibrational Spectroscopy of Mass-Selected [UO2(ligand)n]2+Complexes in the Gas Phase: Comparison with Theory
Gary S. Groenewold, Anita K. Gianotto, Kevin C. Cossel +6
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ABI
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
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ABI
Gas-Phase Chemistry of Actinides Ions: New Insights into the Reaction of UO+and UO2+with Water
María del Carmen Michelini, Nino Russo, Emilia Sicilia
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ABI
Seawater Uranium Sorbents: Preparation from a Mesoporous Copolymer Initiator by Atom‐Transfer Radical Polymerization
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ABI
The role of databases in support of computational chemistry calculations
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Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution
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ABI
Rational Design of Sequestering Agents for Plutonium and Other Actinides
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ABI
Experimental and Theoretical Studies on the Fragmentation of Gas-Phase Uranyl–, Neptunyl–, and Plutonyl–Diglycolamide Complexes
Yu Gong, Han‐Shi Hu, Linfeng Rao +2
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ABI
Probing the Electronic Structure and Chemical Bonding in Tricoordinate Uranyl Complexes UO2X3– (X = F, Cl, Br, I): Competition between Coulomb Repulsion and U–X Bonding
Jing Su, Phuong D. Dau, Yiheng Qiu +5
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ABI
Oxo ligand functionalization in the uranyl ion (UO22+)
Skye Fortier, Trevor W. Hayton
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ABI
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
Article19982 citations
ABI

Works cited by this work

Untitled

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

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

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

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

Basis Set Exchange: A Community Database for Computational Sciences

Density Functionals with Broad Applicability in Chemistry

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

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

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

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

Coordination chemistry in the ocean

A protein engineered to bind uranyl selectively and with femtomolar affinity

The Chemistry of the Actinide and Transactinide Elements

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

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

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

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

The role of databases in support of computational chemistry calculations

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

Rational Design of Sequestering Agents for Plutonium and Other Actinides

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

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

Oxo ligand functionalization in the uranyl ion (UO22+)

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