The hydration of the uranyl dication: Incorporation of solvent effects in parallel density functional calculations with the program PARAGAUSS-Reference-Cited by-同舟云学术

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The hydration of the uranyl dication: Incorporation of solvent effects in parallel density functional calculations with the program PARAGAUSS

Published:2001-11-05 Issue:5 Volume:86 Page:487-501
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int. J. Quantum Chem.

Author:

Fuchs Monika S. K.,Shor Alexey M.,Rösch Notker

Funder

Volkswagen Stiftung

INTAS/RFBR

Krasnoyarsk Regional Scientific Foundation

Bundesministerium für Wirtschaft

Fonds der Chemischen Industrie

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Reference83 articles.

1. Theoretical Study of Stable Trans and Cis Isomers in [UO2(OH)4]2- Using Relativistic Density Functional Theory

2. Relativistic Density Functional Study of the Geometry, Electronic Transitions, Ionization Energies, and Vibrational Frequencies of Protactinocene, Pa(η8-C8H8)2

3. Electronic Structure and Photoelectron Spectra of Bispentalene Complexes of Thorium and Uranium

4. Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)

5. Structure of Uranium(VI) in Strong Alkaline Solutions. A Combined Theoretical and Experimental Investigation

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2. Single-Hydroxide Bridged Dimers of U and Np Actinyls: A Density Functional Study on Their Existence and Structure in Aqueous Solution;Inorganic Chemistry;2022-12-31

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4. Hydration Structure and Hydrolysis of U(IV) and Np(IV) Ions: A Comparative Density Functional Study Using a Modified Continuum Solvation Approach;The Journal of Physical Chemistry A;2020-04-17

5. A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics;The Journal of Chemical Physics;2016-12-14

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