Hydration Structure and Hydrolysis of U(IV) and Np(IV) Ions: A Comparative Density Functional Study Using a Modified Continuum Solvation Approach

Aleksey M. Shor; Elena A. Ivanova-Shor; Ion Chiorescu; Sven Krüger; Notker Rösch

doi:10.1021/acs.jpca.9b11862

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 ◽

10.1021/acs.jpca.9b11862 ◽

2020 ◽

Vol 124 (19) ◽

pp. 3805-3814

Author(s):

Aleksey M. Shor ◽

Elena A. Ivanova-Shor ◽

Ion Chiorescu ◽

Sven Krüger ◽

Notker Rösch

Keyword(s):

Density Functional ◽

Functional Study ◽

Continuum Solvation ◽

Density Functional Study ◽

Hydration Structure ◽

Hydrolysis Of

Download Full-text

Density functional study of the phosphate diester hydrolysis of RNA in RNA/DNA hybrid by RNase HI

Molecular Physics ◽

10.1080/00268976.2013.820854 ◽

2013 ◽

Vol 112 (3-4) ◽

pp. 355-364 ◽

Cited By ~ 2

Author(s):

Makoto Kita ◽

Haruki Nakamura ◽

Yu Takano

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Phosphate Diester ◽

Rnase Hi ◽

Hydrolysis Of

Download Full-text

Density Functional Study on Regioselective Hydrolysis of a Tryptophan-Containing Peptide Promoted by Palladium(II) Complexes

Organometallics ◽

10.1021/om0105021 ◽

2001 ◽

Vol 20 (24) ◽

pp. 5056-5066 ◽

Cited By ~ 5

Author(s):

Toshiaki Matsubara ◽

Kazuyuki Hirao

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hydrolysis Of ◽

Regioselective Hydrolysis

Download Full-text

Hydration and Hydrolysis of α-Oxo Carboxylic Acid Derivatives and Conjugate Addition to α,β-Unsaturated Carbonyl Compounds: A Density Functional Study

The Journal of Organic Chemistry ◽

10.1021/jo990105o ◽

1999 ◽

Vol 64 (9) ◽

pp. 3271-3277 ◽

Cited By ~ 11

Author(s):

Rudolf Janoschek ◽

Walter M. F. Fabian

Keyword(s):

Carboxylic Acid ◽

Carbonyl Compounds ◽

Density Functional ◽

Conjugate Addition ◽

Functional Study ◽

Density Functional Study ◽

Hydrolysis Of

Download Full-text

Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text

Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text

Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text

Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

3D Elements

Download Full-text

Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text

Charge transport properties in functionalized triphenylene and coronene derivatives: a density functional study using different functionals

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2020.1870201 ◽

2021 ◽

pp. 1-15

Author(s):

Ziran Chen ◽

Yujin Zhang ◽

Yuan Li ◽

Wenhao Yu

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text

Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands

ACS Omega ◽

10.1021/acsomega.0c01199 ◽

2020 ◽

Author(s):

Salmahaminati ◽

Minori Abe ◽

Indra Purnama ◽

Jacob Yan Mulyana ◽

Masahiko Hada

Keyword(s):

Charge Transfer ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ligand Charge Transfer

Download Full-text