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Insights into the Mechanism of Neptunium Oxidation to the Heptavalent State

Chemistry : a European journal, 2024-04, Vol.30 (23), p.e202304049-n/a

2024

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Cover Picture: Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System (Angew. Chem. Int. Ed. 33/2023)

Angewandte Chemie International Edition, 2023-08, Vol.62 (33), p.n/a

International ed. in English, 2023

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Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System

Angewandte Chemie (International ed.), 2023-08, Vol.62 (33), p.e202305073-n/a

International ed. in English, 2023

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Density Functional Theory and Thermodynamics Modeling of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α‑Al2O3(001) Surface

Langmuir, 2020-11, Vol.36 (44), p.13166-13180

2020

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Periodic Density Functional Theory Calculations of Uranyl Tetrachloride Compounds Engaged in Uranyl–Cation and Uranyl–Hydrogen Interactions: Electronic Structure, Vibrational, and Thermodynamic Analyses

Inorganic chemistry, 2023-01, Vol.62 (1), p.372-380

2023

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Adsorption of small organic acids and polyphenols on hematite surfaces: Density Functional Theory + thermodynamics analysis

Journal of colloid and interface science, 2022-03, Vol.609, p.469-481

2022

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Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups

Inorganic chemistry, 2023-04, Vol.62 (15), p.6055-6064

2023

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Use of vibrational spectroscopy to identify the formation of neptunyl-neptunyl interactions: a paired density functional theory and Raman spectroscopy study

Dalton transactions : an international journal of inorganic chemistry, 2022-03, Vol.51 (12), p.4772-4785

2022

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Density Functional Theory Guided Investigation of Ligand‐Induced Neptunyl‐Neptunyl Interactions

European journal of inorganic chemistry, 2023-05, Vol.26 (14), p.n/a

2023

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Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System

Angewandte Chemie, 2023-08, Vol.135 (33), p.n/a

2023

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Titelbild: Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System (Angew. Chem. 33/2023)

Angewandte Chemie, 2023-08, Vol.135 (33), p.n/a

2023

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First-principles characterisation and comparison of clean, hydrated, and defect α-Al2O3 and α-Fe2O3 (110) surfaces

Molecular simulation, 2022-02, Vol.48 (3), p.247-263

2022

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Linking Solid-State Reduction Mechanisms to Size-Dependent Reactivity of Metal Oxide Oxygen Carriers for Chemical Looping Combustion

ACS applied energy materials, 2021-02, Vol.4 (2), p.1163-1172

2021

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Use of vibrational spectroscopy to identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study

Dalton transactions : an international journal of inorganic chemistry, 2022-02, Vol.51 (12)

2022

Volltextzugriff (PDF)

Density Functional Theory and Thermodynamics Modeling of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α-Al 2 O 3 (001) Surface

Langmuir, 2020-11, Vol.36 (44), p.13166-13180

2020

Volltextzugriff (PDF)

First-principles characterisation and comparison of clean, hydrated, and defect α-Al 2 O 3 and α-Fe 2 O 3 (110) surfaces

Molecular simulation, 2022-02, Vol.48 (3), p.247-263

2022

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First Principles Insights Into Material and Molecular Properties: Environmental and Actinide Chemistry Applications

Augustine, Logan J

2023

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Mars Artificial Gravity Habitat with Centrifugation (MAGICIAN)

2024 IEEE Aerospace Conference, 2024, p.1-17

2024

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Long-term cover crop management effects on soil properties in dryland cropping systems

Agriculture, ecosystems & environment, 2022-04, Vol.328, p.107852, Article 107852

2022

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Strategic Tillage Effects on Crop Yields, Soil Properties, and Weeds in Dryland No-Tillage Systems

Agronomy (Basel), 2021-04, Vol.11 (4), p.662

2021

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Cover crop grazing effects on soil properties in no-tillage dryland cropping systems in the central Great Plains

Agriculture, ecosystems & environment, 2024-10, Vol.374, p.109140, Article 109140

2024

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No‐tillage and nitrogen fertilization on soil chemical properties under dryland wheat–sorghum–fallow rotation

Agrosystems, geosciences & environment, 2023, Vol.6 (1), p.n/a

2023

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Nitrogen fertilizer and tillage intensity affected winter wheat macronutrient uptake and utilization efficiencies

Agrosystems, geosciences & environment, 2023-03, Vol.6 (1), p.n/a

2023

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Spring‐planted cover crop effects on weed suppression, crop yield, and net returns in no‐tillage dryland crop production

Crop science, 2022-09, Vol.62 (5), p.1981-1996

2022

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Soil, forage, and weed attributes following tillage in grazed no‐tillage triticale pasture

Soil Science Society of America journal, 2024-08

2024

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Insights into the Mechanism of Neptunium Oxidation to the Heptavalent State

Cover Picture: Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System (Angew. Chem. Int. Ed. 33/2023)

Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System

Density Functional Theory and Thermodynamics Modeling of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α‑Al2O3(001) Surface

Periodic Density Functional Theory Calculations of Uranyl Tetrachloride Compounds Engaged in Uranyl–Cation and Uranyl–Hydrogen Interactions: Electronic Structure, Vibrational, and Thermodynamic Analyses

Adsorption of small organic acids and polyphenols on hematite surfaces: Density Functional Theory + thermodynamics analysis

Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups

Use of vibrational spectroscopy to identify the formation of neptunyl-neptunyl interactions: a paired density functional theory and Raman spectroscopy study

Density Functional Theory Guided Investigation of Ligand‐Induced Neptunyl‐Neptunyl Interactions

Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System

Titelbild: Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System (Angew. Chem. 33/2023)

First-principles characterisation and comparison of clean, hydrated, and defect α-Al2O3 and α-Fe2O3 (110) surfaces

Linking Solid-State Reduction Mechanisms to Size-Dependent Reactivity of Metal Oxide Oxygen Carriers for Chemical Looping Combustion

Use of vibrational spectroscopy to identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study

Density Functional Theory and Thermodynamics Modeling of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α-Al 2 O 3 (001) Surface

First-principles characterisation and comparison of clean, hydrated, and defect α-Al 2 O 3 and α-Fe 2 O 3 (110) surfaces

First Principles Insights Into Material and Molecular Properties: Environmental and Actinide Chemistry Applications

Mars Artificial Gravity Habitat with Centrifugation (MAGICIAN)

Long-term cover crop management effects on soil properties in dryland cropping systems

Strategic Tillage Effects on Crop Yields, Soil Properties, and Weeds in Dryland No-Tillage Systems

Cover crop grazing effects on soil properties in no-tillage dryland cropping systems in the central Great Plains

No‐tillage and nitrogen fertilization on soil chemical properties under dryland wheat–sorghum–fallow rotation

Nitrogen fertilizer and tillage intensity affected winter wheat macronutrient uptake and utilization efficiencies

Spring‐planted cover crop effects on weed suppression, crop yield, and net returns in no‐tillage dryland crop production

Soil, forage, and weed attributes following tillage in grazed no‐tillage triticale pasture

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