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Quantifying the Impact of Magnesium on the Stability and Water Binding Energy of Hydrated Calcium Carbonates by Ab Initio Thermodynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-04, Vol.123 (13), p.2908-2923

Chaka, Anne M

2019

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Ab initio thermodynamics reveals the nanocomposite structure of ferrihydrite

Communications chemistry, 2021-09, Vol.4 (1), p.134-134, Article 134

2021

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Structure and reactivity of the hydrated hematite (0 0 0 1) surface

Surface science, 2004-12, Vol.573 (2), p.204-224

2004

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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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Ab Initio Thermodynamics and the Relationship between Octahedral Distortion, Lattice Structure, and Proton Substitution Defects in Malachite/Rosasite Group Endmember Pokrovskite Mg2CO3(OH)2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (51), p.10181-10195

Chaka, Anne M

2016

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Ab Initio Thermodynamics and the Relationship between Octahedral Distortion, Lattice Structure, and Proton Substitution Defects in Malachite/Rosasite Group Endmember Pokrovskite Mg 2 CO 3 (OH) 2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (51), p.10181-10195

Chaka, Anne M

2016

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Optimization of Thermal Conductance at Interfaces Using Machine Learning Algorithms

ACS applied materials & interfaces, 2022-07, Vol.14 (28), p.32590-32597

2022

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Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-09, Vol.118 (35), p.7469-7488

2014

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Ab Initio Thermodynamics of Hydrated Calcium Carbonates and Calcium Analogues of Magnesium Carbonates: Implications for Carbonate Crystallization Pathways

ACS earth and space chemistry, 2018-03, Vol.2 (3), p.210-224

Chaka, Anne M

2018

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Ab initio thermodynamics of magnesium carbonates and hydrates in water-saturated supercritical CO2 and CO2-rich regions

Chemical geology, 2016-09, Vol.434 (C), p.1-11

2016

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In situ imaging of amorphous intermediates during brucite carbonation in supercritical CO2

Nature materials, 2022-03, Vol.21 (3), p.345-351

2022

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Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-03, Vol.124 (9), p.1829-1840

2020

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Thermal conductance enhanced via inelastic phonon transport by atomic vacancies at Cu/Si interfaces

Physical review. B, 2020-08, Vol.102 (7), p.1, Article 075449

2020

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First-Principles Calculations of Clean, Oxidized, and Reduced β-MnO2 Surfaces

Journal of physical chemistry. C, 2011-09, Vol.115 (34), p.16992-17008

2011

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Structure and Stability of Hydrated β-MnO2 Surfaces

Journal of physical chemistry. C, 2012-05, Vol.116 (21), p.11589-11605

2012

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Gas-phase-dependent properties of SnO2 (110), (100), and (101) single-crystal surfaces : Structure, composition, and electronic properties

Physical review. B, Condensed matter and materials physics, 2005-10, Vol.72 (16), p.165414.1-165414.20

2005

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Oxidative Corrosion of the UO2 (001) Surface by Nonclassical Diffusion

Langmuir, 2017-11, Vol.33 (46), p.13189-13196

2017

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Quantifying small changes in uranium oxidation states using XPS of a shallow core level

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (45), p.3473-348

2017

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Role of Fe(II) Content in Olivine Carbonation in Wet Supercritical CO2

Environmental science & technology letters, 2019-10, Vol.6 (10), p.592-599

2019

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Hybridization-reactivity relationship in Pb(II) adsorption on α-Al2O3-water interfaces: A DFT Study

Journal of physical chemistry. C, 2011-03, Vol.115 (10), p.4008-4021

2011

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UO2 Oxidative Corrosion by Nonclassical Diffusion

Physical review letters, 2015-06, Vol.114 (24)

2015

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Oxidative Corrosion of the UO 2 (001) Surface by Nonclassical Diffusion

Langmuir, 2017-11, Vol.33 (46), p.13189-13196

2017

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Shell Model for Atomistic Simulation of Lithium Diffusion in Mixed Mn/Ti Oxides

Journal of physical chemistry. C, 2014-10, Vol.118 (42), p.24231-24239

2014

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Structural Basis of Pathway-Dependent Force Profiles in Stretched DNA

The journal of physical chemistry. B, 2009-11, Vol.113 (46), p.15364-15371

2009

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Oxidation mechanism and ferryl domain formation on the α-Fe2O3 (0001) surface

Surface science, 2007-05, Vol.601 (9), p.1909-1914

2007

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Quantifying the Impact of Magnesium on the Stability and Water Binding Energy of Hydrated Calcium Carbonates by Ab Initio Thermodynamics

Ab initio thermodynamics reveals the nanocomposite structure of ferrihydrite

Structure and reactivity of the hydrated hematite (0 0 0 1) surface

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

Ab Initio Thermodynamics and the Relationship between Octahedral Distortion, Lattice Structure, and Proton Substitution Defects in Malachite/Rosasite Group Endmember Pokrovskite Mg2CO3(OH)2

Ab Initio Thermodynamics and the Relationship between Octahedral Distortion, Lattice Structure, and Proton Substitution Defects in Malachite/Rosasite Group Endmember Pokrovskite Mg 2 CO 3 (OH) 2

Optimization of Thermal Conductance at Interfaces Using Machine Learning Algorithms

Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

Ab Initio Thermodynamics of Hydrated Calcium Carbonates and Calcium Analogues of Magnesium Carbonates: Implications for Carbonate Crystallization Pathways

Ab initio thermodynamics of magnesium carbonates and hydrates in water-saturated supercritical CO2 and CO2-rich regions

In situ imaging of amorphous intermediates during brucite carbonation in supercritical CO2

Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics

Thermal conductance enhanced via inelastic phonon transport by atomic vacancies at Cu/Si interfaces

First-Principles Calculations of Clean, Oxidized, and Reduced β-MnO2 Surfaces

Structure and Stability of Hydrated β-MnO2 Surfaces

Gas-phase-dependent properties of SnO2 (110), (100), and (101) single-crystal surfaces : Structure, composition, and electronic properties

Oxidative Corrosion of the UO2 (001) Surface by Nonclassical Diffusion

Quantifying small changes in uranium oxidation states using XPS of a shallow core level

Role of Fe(II) Content in Olivine Carbonation in Wet Supercritical CO2

Hybridization-reactivity relationship in Pb(II) adsorption on α-Al2O3-water interfaces: A DFT Study

UO2 Oxidative Corrosion by Nonclassical Diffusion

Oxidative Corrosion of the UO 2 (001) Surface by Nonclassical Diffusion

Shell Model for Atomistic Simulation of Lithium Diffusion in Mixed Mn/Ti Oxides

Structural Basis of Pathway-Dependent Force Profiles in Stretched DNA

Oxidation mechanism and ferryl domain formation on the α-Fe2O3 (0001) surface

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