Density Functional Theory Study of the Complexation of the Uranyl Dication with Anionic Phosphate Ligands with and without Water Molecules

Virgil E. Jackson; Keith E. Gutowski; David A. Dixon

doi:10.1021/jp405470k

Density Functional Theory Study of the Complexation of the Uranyl Dication with Anionic Phosphate Ligands with and without Water Molecules

The Journal of Physical Chemistry A ◽

10.1021/jp405470k ◽

2013 ◽

Vol 117 (36) ◽

pp. 8939-8957 ◽

Cited By ~ 16

Author(s):

Virgil E. Jackson ◽

Keith E. Gutowski ◽

David A. Dixon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Molecules ◽

Density Functional Theory Study ◽

Functional Theory ◽

Phosphate Ligands

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Density functional theory study for adsorption of oxygen and water molecules on 6H-SiC(0001) surface

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/cjcp1810239 ◽

2019 ◽

Vol 32 (4) ◽

pp. 451-456

Author(s):

Chun-he Fu ◽

Hui-li Lu ◽

Shao-rui Sun

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Molecules ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study on the degradation mechanism of thin film of organic semiconductor by water molecules

Thin Solid Films ◽

10.1016/j.tsf.2007.08.108 ◽

2008 ◽

Vol 516 (10) ◽

pp. 3287-3293 ◽

Cited By ~ 7

Author(s):

Hiroto Tachikawa ◽

Hiroshi Kawabata

Keyword(s):

Thin Film ◽

Density Functional Theory ◽

Organic Semiconductor ◽

Density Functional ◽

Degradation Mechanism ◽

Water Molecules ◽

Density Functional Theory Study ◽

Functional Theory

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Intramolecular cyclization of aspartic acid residues assisted by three water molecules: a density functional theory study

Computational Science & Discovery ◽

10.1088/1749-4699/7/1/015005 ◽

2014 ◽

Vol 7 (1) ◽

pp. 015005 ◽

Cited By ~ 11

Author(s):

Ohgi Takahashi ◽

Ryota Kirikoshi

Keyword(s):

Density Functional Theory ◽

Aspartic Acid ◽

Intramolecular Cyclization ◽

Density Functional ◽

Water Molecules ◽

Density Functional Theory Study ◽

Functional Theory

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Strain Effect on the Dissociation of Water Molecules on Silicene: Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b00426 ◽

2019 ◽

Vol 123 (18) ◽

pp. 11591-11601 ◽

Cited By ~ 7

Author(s):

Quanguo Jiang ◽

Jianfeng Zhang ◽

Huajie Huang ◽

Yuping Wu ◽

Zhimin Ao

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Strain Effect ◽

Water Molecules ◽

Density Functional Theory Study ◽

Functional Theory

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Structures and Electronic States of Water Molecules on Graphene Surface: A Density Functional Theory Study

Japanese Journal of Applied Physics ◽

10.1143/jjap.49.06gj13 ◽

2010 ◽

Vol 49 (6) ◽

pp. 06GJ13 ◽

Cited By ~ 7

Author(s):

Shigeaki Abe ◽

Yoshinori Nagoya ◽

Fumio Watari ◽

Hiroto Tachikawa

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic States ◽

Water Molecules ◽

Density Functional Theory Study ◽

Functional Theory ◽

Graphene Surface

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Cited By ~ 21

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

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