Density functional theory study with and without COSMO of H2
SO4
 reactions in an aqueous environment for metal extraction

Maria Johanna Ungerer; Cornelia Gertina Catharina Elizabet van Sittert; Derik Johannes van der Westhuizen; Henning Manfred Krieg

doi:10.1002/jcc.25744

Density functional theory study with and without COSMO of H2 SO4 reactions in an aqueous environment for metal extraction

Journal of Computational Chemistry ◽

10.1002/jcc.25744 ◽

2018 ◽

Vol 40 (3) ◽

pp. 591-606 ◽

Cited By ~ 2

Author(s):

Maria Johanna Ungerer ◽

Cornelia Gertina Catharina Elizabet van Sittert ◽

Derik Johannes van der Westhuizen ◽

Henning Manfred Krieg

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Metal Extraction ◽

Aqueous Environment ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study on the activation of molecular oxygen on a stepped gold surface in an aqueous environment: a new approach for simulating reactions in solution

Physical Chemistry Chemical Physics ◽

10.1039/c3cp54384f ◽

2014 ◽

Vol 16 (9) ◽

pp. 4176 ◽

Cited By ~ 22

Author(s):

Jialong Liu ◽

Xiao-Ming Cao ◽

P. Hu

Keyword(s):

Density Functional Theory ◽

Molecular Oxygen ◽

Density Functional ◽

Gold Surface ◽

Aqueous Environment ◽

Density Functional Theory Study ◽

Functional Theory ◽

New Approach

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Time-dependent density functional theory study on the excited-state hydrogen-bonding characteristics of polyaniline in aqueous environment

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2016.08.039 ◽

2017 ◽

Vol 171 ◽

pp. 305-310 ◽

Cited By ~ 9

Author(s):

Yahong Zhang ◽

Yuping Duan ◽

Jin Liu

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Aqueous Environment ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bonding Characteristics ◽

Dependent Density

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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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Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Mn Doped

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Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

Indian Journal of Physics ◽

10.1007/s12648-013-0438-6 ◽

2014 ◽

Vol 88 (5) ◽

pp. 483-487 ◽

Cited By ~ 15

Author(s):

R. Majidi ◽

A. R. Karami

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/27/03/291-296 ◽

2014 ◽

Vol 27 (3) ◽

pp. 291-296 ◽

Cited By ~ 1

Author(s):

Yong Ma ◽

Wei Hu ◽

Xiu-neng Song ◽

Chuan-kui Wang

Keyword(s):

Density Functional Theory ◽

Raman Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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