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Metal Release Mechanism and Electrochemical Properties of Lix(Ni1/3Mn1/3Co1/3)O2

Applied sciences, 2022-04, Vol.12 (8), p.4065

2022

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DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components

Molecules (Basel, Switzerland), 2019-03, Vol.24 (5), p.959

2019

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Characterization of Phosphate and Arsenate Adsorption onto Keggin-Type Al30 Cations by Experimental and Theoretical Methods

Inorganic chemistry, 2015-09, Vol.54 (17), p.8367-8374

2015

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Surface-Specific DFT + U Approach Applied to α‑Fe2O3(0001)

Journal of physical chemistry. C, 2016-03, Vol.120 (9), p.4919-4930

2016

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Density Functional Theory Study of Arsenate Adsorption onto Alumina Surfaces

Minerals (Basel), 2018-03, Vol.8 (3), p.91

2018

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Pb(II) Adsorption on Isostructural Hydrated Alumina and Hematite (0001) Surfaces: A DFT Study

Journal of physical chemistry. C, 2009-02, Vol.113 (6), p.2159-2170

2009

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Nickel enrichment of next-generation NMC nanomaterials alters material stability, causing unexpected dissolution behavior and observed toxicity to S. oneidensis MR-1 and D. magna

Environmental science. Nano, 2020-02, Vol.7 (2), p.571-587

2020

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Rapidly induced gene networks following induction of long-term potentiation at perforant path synapses in vivo

Hippocampus, 2011-05, Vol.21 (5), p.541-553

2011

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Synthesis, Characterization, and Density Functional Theory Investigation of the Solid-State [UO2Cl4(H2O)]2– Complex

Inorganic chemistry, 2023-09, Vol.62 (35), p.14318-14325

2023

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Dissolution of Complex Metal Oxides from First-Principles and Thermodynamics: Cation Removal from the (001) Surface of Li(Ni1/3Mn1/3Co1/3)O2

Environmental science & technology, 2018-05, Vol.52 (10), p.5792-5802

2018

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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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Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies

The journal of physical chemistry. B, 2016-08, Vol.120 (30), p.7297-7306

2016

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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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Efficient Conversion of CO2 to Formate Using Inexpensive and Easily Prepared Post-Transition Metal Alloy Catalysts

Energy & fuels, 2020-03, Vol.34 (3), p.3467-3476

2020

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Dissolution of Complex Metal Oxides from First-Principles and Thermodynamics: Cation Removal from the (001) Surface of Li(Ni 1/3 Mn 1/3 Co 1/3 )O 2

Environmental science & technology, 2018-05, Vol.52 (10), p.5792-5802

2018

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DFT Study of Antimony(V) Oxyanion Adsorption on α‑Al2O3(11̅02)

Journal of physical chemistry. C, 2015-07

2015

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Three-Dimensional Noncovalent Interaction Network within [NpO2Cl4]2– Coordination Compounds: Influence on Thermochemical and Vibrational Properties

Inorganic chemistry, 2023-10, Vol.62 (42), p.17265-17275

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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Binding of polar and hydrophobic molecules at the LiCoO2 (001)-water interface: force field development and molecular dynamics simulations

Nanoscale, 2022, Vol.14 (18), p.7003-7014

2022

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First-Principles and Thermodynamics Study of Compositionally Tuned Complex Metal Oxides: Cation Release from the (001) Surface of Mn-Rich Lithium Nickel Manganese Cobalt Oxide

Inorganic chemistry, 2018-11, Vol.57 (21), p.13300-13311

2018

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α‑Fe2O3 Nanoparticles as Oxygen Carriers for Chemical Looping Combustion: An Integrated Materials Characterization Approach to Understanding Oxygen Carrier Performance, Reduction Mechanism, and Particle Size Effects

Energy & fuels, 2018-07, Vol.32 (7), p.7959-7970

2018

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Binding of polar and hydrophobic molecules at the LiCoO 2 (001)-water interface: force field development and molecular dynamics simulations

Nanoscale, 2022-05, Vol.14 (18), p.7003-7014

2022

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Molecular Surface Functionalization of Carbon Materials via Radical-Induced Grafting of Terminal Alkenes

Journal of the American Chemical Society, 2019-05, Vol.141 (20), p.8277-8288

2019

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Methane Dissociation on α‑Fe2O3(0001) and Fe3O4(111) Surfaces: First-Principles Insights into Chemical Looping Combustion

Journal of physical chemistry. C, 2019-03, Vol.123 (11), p.6450-6463

2019

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Impacts of trace level chromium on formation of superoxide within uranyl triperoxide complexes

Chemical communications (Cambridge, England), 2024-09, Vol.60 (76), p.10584-10587

2024

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Metal Release Mechanism and Electrochemical Properties of Lix(Ni1/3Mn1/3Co1/3)O2

DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components

Characterization of Phosphate and Arsenate Adsorption onto Keggin-Type Al30 Cations by Experimental and Theoretical Methods

Surface-Specific DFT + U Approach Applied to α‑Fe2O3(0001)

Density Functional Theory Study of Arsenate Adsorption onto Alumina Surfaces

Pb(II) Adsorption on Isostructural Hydrated Alumina and Hematite (0001) Surfaces: A DFT Study

Nickel enrichment of next-generation NMC nanomaterials alters material stability, causing unexpected dissolution behavior and observed toxicity to S. oneidensis MR-1 and D. magna

Rapidly induced gene networks following induction of long-term potentiation at perforant path synapses in vivo

Synthesis, Characterization, and Density Functional Theory Investigation of the Solid-State [UO2Cl4(H2O)]2– Complex

Dissolution of Complex Metal Oxides from First-Principles and Thermodynamics: Cation Removal from the (001) Surface of Li(Ni1/3Mn1/3Co1/3)O2

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)

Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies

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

Efficient Conversion of CO2 to Formate Using Inexpensive and Easily Prepared Post-Transition Metal Alloy Catalysts

Dissolution of Complex Metal Oxides from First-Principles and Thermodynamics: Cation Removal from the (001) Surface of Li(Ni 1/3 Mn 1/3 Co 1/3 )O 2

DFT Study of Antimony(V) Oxyanion Adsorption on α‑Al2O3(11̅02)

Three-Dimensional Noncovalent Interaction Network within [NpO2Cl4]2– Coordination Compounds: Influence on Thermochemical and Vibrational Properties

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

Binding of polar and hydrophobic molecules at the LiCoO2 (001)-water interface: force field development and molecular dynamics simulations

First-Principles and Thermodynamics Study of Compositionally Tuned Complex Metal Oxides: Cation Release from the (001) Surface of Mn-Rich Lithium Nickel Manganese Cobalt Oxide

α‑Fe2O3 Nanoparticles as Oxygen Carriers for Chemical Looping Combustion: An Integrated Materials Characterization Approach to Understanding Oxygen Carrier Performance, Reduction Mechanism, and Particle Size Effects

Binding of polar and hydrophobic molecules at the LiCoO 2 (001)-water interface: force field development and molecular dynamics simulations

Molecular Surface Functionalization of Carbon Materials via Radical-Induced Grafting of Terminal Alkenes

Methane Dissociation on α‑Fe2O3(0001) and Fe3O4(111) Surfaces: First-Principles Insights into Chemical Looping Combustion

Impacts of trace level chromium on formation of superoxide within uranyl triperoxide complexes

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