(Q46900903)

English

Theoretical studies of UO(2)(OH)(H(2)O)(n) (+), UO(2)(OH)(2)(H(2)O)(n), NpO(2)(OH)(H(2)O)(n), and PuO(2)(OH)(H(2)O)(n) (+) (n<or=21) complexes in aqueous solution

scientific article published in October 2009

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scholarly article

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Europe PubMed Central

PubMed publication ID

26 December 2017

http://europepmc.org/abstract/MED/19894953

Theoretical studies of UO(2)(OH)(H(2)O)(n) (+), UO(2)(OH)(2)(H(2)O)(n), NpO(2)(OH)(H(2)O)(n), and PuO(2)(OH)(H(2)O)(n) (+) (n<or=21) complexes in aqueous solution (English)

1 reference

Europe PubMed Central

PubMed publication ID

26 December 2017

http://europepmc.org/abstract/MED/19894953

author name string

Zhiji Cao

1

1 reference

Europe PubMed Central

PubMed publication ID

26 December 2017

http://europepmc.org/abstract/MED/19894953

K Balasubramanian

2

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Europe PubMed Central

PubMed publication ID

26 December 2017

http://europepmc.org/abstract/MED/19894953

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publication date

1 October 2009

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Europe PubMed Central

PubMed publication ID

26 December 2017

http://europepmc.org/abstract/MED/19894953

Journal of Chemical Physics

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Europe PubMed Central

PubMed publication ID

26 December 2017

http://europepmc.org/abstract/MED/19894953

131

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Europe PubMed Central

PubMed publication ID

26 December 2017

http://europepmc.org/abstract/MED/19894953

16

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Europe PubMed Central

PubMed publication ID

26 December 2017

http://europepmc.org/abstract/MED/19894953

164504

1 reference

Europe PubMed Central

PubMed publication ID

26 December 2017

http://europepmc.org/abstract/MED/19894953

Investigation of Aquo and Chloro Complexes of UO(2)(2+), NpO(2)(+), Np(4+), and Pu(3+) by X-ray Absorption Fine Structure Spectroscopy

1 reference

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Experimental and theoretical investigations of IR spectra and electronic structures of the U(OH)2, UO2(OH), and UO2(OH)2 molecules

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21 January 2018

Quasirelativistic Pseudopotential Study of Species Isoelectronic to Uranyl and the Equatorial Coordination of Uranyl

1 reference

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21 January 2018

The coordination of uranyl in water: a combined quantum chemical and molecular simulation study

1 reference

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Effect of hydration on coordination properties of uranyl(VI) complexes. A first-principles molecular dynamics study

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Mechanism of water exchange in aqueous uranyl(VI) ion. A density functional molecular dynamics study

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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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21 January 2018

Equatorial and apical solvent shells of the UO2 2+ ion.

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21 January 2018

Multiconfigurational quantum chemical methods for molecular systems containing actinides

1 reference

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21 January 2018

Theoretical studies of UO2(H2O)n(2+), NpO2(H2O)n(+), and PuO2(H2O)n(2+) complexes (n=4-6) in aqueous solution and gas phase

1 reference

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21 January 2018

Note on an Approximation Treatment for Many-Electron Systems

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

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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

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

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21 January 2018

Quantum mechanical continuum solvation models.

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21 January 2018

Can a hydroxide ligand trigger a change in the coordination number of magnesium ions in biological systems?

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21 January 2018

Chemical Speciation of the Uranyl Ion under Highly Alkaline Conditions. Synthesis, Structures, and Oxo Ligand Exchange Dynamics

1 reference

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21 January 2018

The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

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21 January 2018

Density Functionals with Broad Applicability in Chemistry

1 reference

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21 January 2018

Identifiers

10.1063/1.3244041

1 reference

Europe PubMed Central

PubMed publication ID

26 December 2017

http://europepmc.org/abstract/MED/19894953

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

26 December 2017

http://europepmc.org/abstract/MED/19894953

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