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Crack propagation in silica from reactive classical molecular dynamics simulations

Journal of the American Ceramic Society, 2018-04, Vol.101 (4), p.1488-1499

2018

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NOx Adsorption and Optical Detection in Rare Earth Metal-Organic Frameworks

ACS applied materials & interfaces, 2019-11, Vol.11 (46), p.43270-43277

2019

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Atomistic computer simulations of water interactions and dissolution of inorganic glasses

Npj Materials degradation, 2017-11, Vol.1 (1), Article 16

2017

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The effect of differential mineral shrinkage on crack formation and network geometry

Scientific reports, 2022-12, Vol.12 (1), p.22264-22264, Article 22264

2022

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Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals

Molecules (Basel, Switzerland), 2020-02, Vol.25 (4), p.933

2020

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Impact of Vertex Functionalization on Flexibility of Porous Organic Cages

ACS omega, 2024-07, Vol.9 (26), p.29025-29034

2024

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Design Elements for Enhanced Hydrogen Isotope Separations in Barely Porous Organic Cages

ACS omega, 2022-03, Vol.7 (9), p.7963-7972

2022

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Design Principles Guiding Solvent Size Selection in ZIF-Based Type 3 Porous Liquids for Permanent Porosity

ACS Materials Au, 2024-03, Vol.4 (2), p.224-237

2024

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Inelastic relaxation processes in amorphous sodium silicates

Journal of the American Ceramic Society, 2024-03, Vol.107 (3), p.1883-1894

2024

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Hydration and Hydroxylation of MgO in Solution: NMR Identification of Proton-Containing Intermediate Phases

ACS omega, 2019-01, Vol.4 (1), p.1033-1044

2019

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Porous Liquids: Computational Design for Targeted Gas Adsorption

ACS applied materials & interfaces, 2022-04, Vol.14 (16), p.18005-18015

2022

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Prediction of Reactive Nitrous Acid Formation in Rare‐Earth MOFs via ab initio Molecular Dynamics

Angewandte Chemie (International ed.), 2021-05, Vol.60 (20), p.11514-11522

International ed. in English, 2021

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Tuned Hydrogen Bonding in Rare-Earth Metal–Organic Frameworks for Design of Optical and Electronic Properties: An Exemplar Study of Y–2,5-Dihydroxyterephthalic Acid

ACS applied materials & interfaces, 2020-01, Vol.12 (4), p.4531-4539

2020

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Temperature and Pressure Dependence of Salt–Brine Dihedral Angles in the Subsurface

Langmuir, 2021-11, Vol.37 (45), p.13291-13299

2021

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The Lanthanide Contraction Is a Variable

Inorganic chemistry, 2022-04, Vol.61 (16), p.6120-6127

2022

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Effect of Linker Structure and Functionalization on Secondary Gas Formation in Metal–Organic Frameworks

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-04, Vol.127 (13), p.2881-2888

2023

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Discovery of Complex Binding and Reaction Mechanisms from Ternary Gases in Rare Earth Metal–Organic Frameworks

Chemistry : a European journal, 2022-10, Vol.28 (58), p.e202201926-n/a

2022

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Inelastic relaxation in silica via reactive molecular dynamics

Journal of the American Ceramic Society, 2022-04, Vol.105 (4), p.2517-2526

2022

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Surface Energies and Structure of Salt–Brine Interfaces

Langmuir, 2020-03, Vol.36 (9), p.2482-2491

2020

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Stability Evaluation of Candidate Precursors for Chemical Vapor Deposition of Hafnium Diboride (HfB2)

ACS omega, 2021-05, Vol.6 (17), p.11404-11410

2021

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Influence of Polymorphs and Local Defect Structures on NMR Parameters of Graphite Fluorides

Journal of physical chemistry. C, 2021-02, Vol.125 (4), p.2699-2712

2021

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Magnetic Tunability in RE-DOBDC MOFs via NOx Acid Gas Adsorption

ACS applied materials & interfaces, 2020-04, Vol.12 (17), p.19504-19510

2020

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Energetics and Structure of Ag–Water Clusters Formed in Mordenite

Journal of physical chemistry. C, 2020-02, Vol.124 (8), p.4517-4524

2020

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Enhanced Sulfur Dioxide Adsorption in UiO-66 Through Crystal Engineering and Chalcogen Bonding

Crystal growth & design, 2020-09, Vol.20 (9), p.6139-6146

2020

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Role of water in fracture of modified silicate glasses

Journal of the American Ceramic Society, 2024-12, Vol.107 (12), p.7727-7738

2024

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Crack propagation in silica from reactive classical molecular dynamics simulations

NOx Adsorption and Optical Detection in Rare Earth Metal-Organic Frameworks

Atomistic computer simulations of water interactions and dissolution of inorganic glasses

The effect of differential mineral shrinkage on crack formation and network geometry

Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals

Impact of Vertex Functionalization on Flexibility of Porous Organic Cages

Design Elements for Enhanced Hydrogen Isotope Separations in Barely Porous Organic Cages

Design Principles Guiding Solvent Size Selection in ZIF-Based Type 3 Porous Liquids for Permanent Porosity

Inelastic relaxation processes in amorphous sodium silicates

Hydration and Hydroxylation of MgO in Solution: NMR Identification of Proton-Containing Intermediate Phases

Porous Liquids: Computational Design for Targeted Gas Adsorption

Prediction of Reactive Nitrous Acid Formation in Rare‐Earth MOFs via ab initio Molecular Dynamics

Tuned Hydrogen Bonding in Rare-Earth Metal–Organic Frameworks for Design of Optical and Electronic Properties: An Exemplar Study of Y–2,5-Dihydroxyterephthalic Acid

Temperature and Pressure Dependence of Salt–Brine Dihedral Angles in the Subsurface

The Lanthanide Contraction Is a Variable

Effect of Linker Structure and Functionalization on Secondary Gas Formation in Metal–Organic Frameworks

Discovery of Complex Binding and Reaction Mechanisms from Ternary Gases in Rare Earth Metal–Organic Frameworks

Inelastic relaxation in silica via reactive molecular dynamics

Surface Energies and Structure of Salt–Brine Interfaces

Stability Evaluation of Candidate Precursors for Chemical Vapor Deposition of Hafnium Diboride (HfB2)

Influence of Polymorphs and Local Defect Structures on NMR Parameters of Graphite Fluorides

Magnetic Tunability in RE-DOBDC MOFs via NOx Acid Gas Adsorption

Energetics and Structure of Ag–Water Clusters Formed in Mordenite

Enhanced Sulfur Dioxide Adsorption in UiO-66 Through Crystal Engineering and Chalcogen Bonding

Role of water in fracture of modified silicate glasses

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