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Journal of Nuclear Science and Technology Volume 39, 2002 - Issue 6
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Original Articles

Ab initio Quantum Chemical Study on Charge Distribution and Molecular Structure of Uranyl (VI) Species with Raman Frequency

Yoshihiro ODA Tokai Works, Japan Nuclear Cycle Development Institute, 4-33, Muramatsu, Tokai-mura, Naka-gun, Ibaraki, 319-1194
&
Atsushi AOSHIMA Tokai Works, Japan Nuclear Cycle Development Institute, 4-33, Muramatsu, Tokai-mura, Naka-gun, Ibaraki, 319-1194
Pages 647-654 | Received 03 Dec 2001, Accepted 02 Apr 2002, Published online: 07 Feb 2012

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Xiaojing Guo, Yaxing Wang, Cheng Li, Ping Huai & Guozhong Wu. (2015) Optimum complexation of uranyl with amidoxime in aqueous solution under different pH levels: density functional theory calculations. Molecular Physics 113:11, pages 1327-1336.
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Houhoune Fatima, Nibou Djamel, Amokrane Samira & Barkat Mahfoud. (2013) Modelling and adsorption studies of removal uranium (VI) ions on synthesised zeolite NaY. Desalination and Water Treatment 51:28-30, pages 5583-5591.
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P. Morrall, D. W. Price, A. J. Nelson, W. J. Siekhaus, E. Nelson, K. J. Wu, M. Stratman & W. McLean$suffix/text()$suffix/text(). (2007) ToF-SIMS characterization of uranium hydride. Philosophical Magazine Letters 87:8, pages 541-547.
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Winfried S. Peters, Kaare H. Jensen, Howard A. Stone & Michael Knoblauch. (2021) Plasmodesmata and the problems with size: Interpreting the confusion. Journal of Plant Physiology 257, pages 153341.
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Joseph Hufton, John Harding, Thomas Smith & Maria E. Romero-González. (2021) The importance of the bacterial cell wall in uranium( vi ) biosorption . Physical Chemistry Chemical Physics 23:2, pages 1566-1576.
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T. A. Amer, E. M. El-Sheikh, M. A. Hassanin & W. M. Fathy. (2019) Processing of Monazite Mineral Concentrate for Selective Recovery of Uranium. Chemistry Africa 2:1, pages 123-134.
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Mateusz Dembowski, Christopher A. Colla, Sarah Hickam, Anna F. Oliveri, Jennifer E. S. Szymanowski, Allen G. Oliver, William H. Casey & Peter C. Burns. (2017) Hierarchy of Pyrophosphate-Functionalized Uranyl Peroxide Nanocluster Synthesis. Inorganic Chemistry 56:9, pages 5478-5487.
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Mateusz Dembowski, Varinia Bernales, Jie Qiu, Sarah Hickam, Gabriel Gaspar, Laura Gagliardi & Peter C. Burns. (2017) Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes. Inorganic Chemistry 56:3, pages 1574-1580.
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Yin Tian, Jia Fu, Yi Zhang, Kecheng Cao, Chiyao Bai, Dongqi Wang, Shoujian Li, Ying Xue, Lijian Ma & Chong Zheng. (2015) Ligand-exchange mechanism: new insight into solid-phase extraction of uranium based on a combined experimental and theoretical study. Physical Chemistry Chemical Physics 17:11, pages 7214-7223.
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Xia Yang, Zhifang Chai & Dongqi Wang. (2015) Theoretical investigation on the mechanism and dynamics of oxo exchange of neptunyl( vi ) hydroxide in aqueous solution . Physical Chemistry Chemical Physics 17:11, pages 7537-7547.
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A. Bampaiti, P. Misaelides & F. Noli. (2014) Uranium removal from aqueous solutions using a raw and HDTMA-modified phillipsite-bearing tuff. Journal of Radioanalytical and Nuclear Chemistry.
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Nicolás Rodríguez-Jeangros & Jorge M. Seminario. (2014) Density functional theory and molecular dynamics study of the uranyl ion (UO2)2+. Journal of Molecular Modeling 20:3.
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Hai-Zhu Yu, Can Li, Bai-Hua Chen, Chu-Ting Yang, Dongrui Wang, Yao Fu, Sheng Hu & Zhimin Dang. (2014) Promising density functional theory methods for predicting the structures of uranyl complexes. RSC Adv. 4:91, pages 50261-50270.
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Satoru Tsushima. (2012) “yl”-Oxygen Exchange in Uranyl(VI) Ion: A Mechanism Involving (UO 2 ) 2 (μ-OH) 2 2+ via U–O yl –U Bridge Formation . Inorganic Chemistry 51:3, pages 1434-1439.
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Grigory A. Shamov & Georg Schreckenbach. (2008) Theoretical Study of the Oxygen Exchange in Uranyl Hydroxide. An Old Riddle Solved?. Journal of the American Chemical Society 130:41, pages 13735-13744.
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Ilya B. PolovovVladimir A. VolkovichJohn M. CharnockBrett KraljRobert G. LewinHajime KinoshitaIain MayClint A. Sharrad. (2008) In Situ Spectroscopy and Spectroelectrochemistry of Uranium in High-Temperature Alkali Chloride Molten Salts. Inorganic Chemistry 47:17, pages 7474-7482.
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Bertrand Siboulet, Colin J. Marsden & Pierre Vitorge. (2008) What can quantum chemistry tell us about Pa(v) hydration and hydrolysis?. New Journal of Chemistry 32:12, pages 2080.
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Satoru Tsushima, André Rossberg, Atsushi Ikeda, Katharina Müller & Andreas C. Scheinost. (2007) Stoichiometry and Structure of Uranyl(VI) Hydroxo Dimer and Trimer Complexes in Aqueous Solution. Inorganic Chemistry 46:25, pages 10819-10826.
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Chuanmin Ruan, Wensui Luo, Wei Wang & Baohua Gu. (2007) Surface-enhanced Raman spectroscopy for uranium detection and analysis in environmental samples. Analytica Chimica Acta 605:1, pages 80-86.
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Xuefeng Wang, Lester Andrews & Jun Li. (2006) Experimental and Theoretical Investigations of IR Spectra and Electronic Structures of the U(OH) 2 , UO 2 (OH), and UO 2 (OH) 2 Molecules . Inorganic Chemistry 45:10, pages 4157-4166.
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Kieran I. M. Ingram, L. Jonas L. Häller & Nikolas Kaltsoyannis. (2006) Density functional theory investigation of the geometric and electronic structures of [UO 2 (H 2 O) m (OH) n ] 2−n (n + m = 5) . Dalton Trans.:20, pages 2403-2414.
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Grigory A. Shamov & Georg Schreckenbach. (2005) Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method. The Journal of Physical Chemistry A 109:48, pages 10961-10974.
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Hrant P. Hratchian, Jason L. Sonnenberg, P. Jeffrey Hay, Richard L. Martin, Bruce E. Bursten & H. Bernhard Schlegel. (2005) Theoretical Investigation of Uranyl Dihydroxide:  Oxo Ligand Exchange, Water Catalysis, and Vibrational Spectra. The Journal of Physical Chemistry A 109:38, pages 8579-8586.
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L. Soderholm, S. Skanthakumar & J. Neuefeind. (2005) Determination of actinide speciation in solution using high-energy X-ray scattering. Analytical and Bioanalytical Chemistry 383:1, pages 48-55.
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Christiane Görller-Walrand, Sandy De Houwer, Linda Fluyt & Koen Binnemans. (2004) Spectroscopic properties of uranyl chloride complexes in non-aqueous solvents. Phys. Chem. Chem. Phys. 6:13, pages 3292-3298.
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Notker Rösch, Alexei Matveev, Vladimir A. Nasluzov, Konstantin M. Neyman, Lyudmila Moskaleva & Sven Krüger. 2004. Relativistic Electronic Structure Theory - Part 2. Applications. Relativistic Electronic Structure Theory - Part 2. Applications 656 722 .
Jordi Vázquez, Carles Bo, Josep Maria Poblet, Joan de Pablo & Jordi Bruno. (2003) DFT Studies of Uranyl Acetate, Carbonate, and Malonate, Complexes in Solution. Inorganic Chemistry 42:19, pages 6136-6141.
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