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Role of Pore Chemistry and Topology in the CO2 Capture Capabilities of MOFs: From Molecular Simulation to Machine Learning

Chemistry of materials, 2018-09, Vol.30 (18), p.6325-6337

2018

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Nanosizing a Metal–Organic Framework Enzyme Carrier for Accelerating Nerve Agent Hydrolysis

ACS nano, 2016-10, Vol.10 (10), p.9174-9182

2016

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Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage

Energy & environmental science, 2016-01, Vol.9 (10), p.3279-3289

2016

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Understanding Volumetric and Gravimetric Hydrogen Adsorption Trade-off in Metal–Organic Frameworks

ACS applied materials & interfaces, 2017-10, Vol.9 (39), p.33419-33428

2017

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Molecular Simulation Insights on Xe/Kr Separation in a Set of Nanoporous Crystalline Membranes

ACS applied materials & interfaces, 2018-01, Vol.10 (1), p.582-592

2018

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Elucidating the Nanoparticle–Metal Organic Framework Interface of Pt@ZIF‑8 Catalysts

Journal of physical chemistry. C, 2017-11, Vol.121 (45), p.25079-25091

2017

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Metal–Carbodithioate-Based 3D Semiconducting Metal–Organic Framework: Porous Optoelectronic Material for Energy Conversion

ACS applied materials & interfaces, 2023-06, Vol.15 (23), p.28228-28239

2023

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Dynamic Evolution of Supported Metal Nanocatalyst/Carbon Structure during Single-Walled Carbon Nanotube Growth

ACS nano, 2012-01, Vol.6 (1), p.720-735

2012

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Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications

Crystal growth & design, 2017-11, Vol.17 (11), p.5801-5810

2017

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Modular Synthesis of Highly Porous Zr-MOFs Assembled from Simple Building Blocks for Oxygen Storage

ACS applied materials & interfaces, 2019-11, Vol.11 (45), p.42179-42185

2019

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Large-Scale Free Energy Calculations on a Computational Metal–Organic Frameworks Database: Toward Synthetic Likelihood Predictions

Chemistry of materials, 2020-10, Vol.32 (19), p.8106-8119

2020

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Attainable Volumetric Targets for Adsorption-Based Hydrogen Storage in Porous Crystals: Molecular Simulation and Machine Learning

Journal of physical chemistry. C, 2019-01, Vol.123 (1), p.120-130

2019

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Characterization of carbon atomistic pathways during single-walled carbon nanotube growth on supported metal nanoparticles

Carbon (New York), 2013-06, Vol.57, p.298-309

2013

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Characterization of Metal Nanocatalyst State and Morphology during Simulated Single-Walled Carbon Nanotube Growth

Journal of physical chemistry. C, 2013-06, Vol.117 (23), p.12061-12070

2013

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Stacking of Monolayer Graphene Particles at a Water–Vapor Interface

Journal of physical chemistry. C, 2021-04, Vol.125 (14), p.7880-7888

2021

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Material Consequences of Hydrogen Dissolution in Palladium Alloys Observed from First Principles

Journal of physical chemistry. C, 2019-09, Vol.123 (36), p.22158-22171

2019

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Effects of Precursor Type on the CVD Growth of Single-Walled Carbon Nanotubes

Journal of physical chemistry. C, 2013-05, Vol.117 (20), p.10397-10409

2013

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Exploring the Limits of Methane Storage and Delivery in Nanoporous Materials

Journal of physical chemistry. C, 2014-04, Vol.118 (13), p.6941-6951

2014

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The role of cap chirality in the mechanism of growth of single-wall carbon nanotubes

Nanotechnology, 2008-12, Vol.19 (48), p.485604-485604 (7)

2008

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Effect of Metal Cluster-Cap Interactions on the Catalyzed Growth of Single-Wall Carbon Nanotubes

Journal of physical chemistry. C, 2009-01, Vol.113 (2), p.698-709

2009

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Time Dependent Structural Evolution of Porous Organic Cage CC3

Crystal growth & design, 2018-02, Vol.18 (2), p.921-927

2018

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Growth of chiral single-walled carbon nanotube caps in the presence of a cobalt cluster

Nanotechnology, 2009-05, Vol.20 (21), p.215601-11

2009

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Exploiting hydrophobicity and hydrophilicity in nanopores as a design principle for "smart" MOF microtanks for methane storage

Molecular systems design & engineering, 2020-01, Vol.5 (1), p.166-176

2020

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Vacancy Healing as a Desorption Tool: Oxygen Triggered Removal of Stored Ammonia from NiO1–x /MOR Validated by Experiments and Simulations

ACS applied energy materials, 2020-09, Vol.3 (9), p.8233-8239

2020

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Benchmark Study of Hydrogen Storage in Metal–Organic Frameworks under Temperature and Pressure Swing Conditions

ACS energy letters, 2018-03, Vol.3 (3), p.748-754

2018

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Role of Pore Chemistry and Topology in the CO2 Capture Capabilities of MOFs: From Molecular Simulation to Machine Learning

Nanosizing a Metal–Organic Framework Enzyme Carrier for Accelerating Nerve Agent Hydrolysis

Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage

Understanding Volumetric and Gravimetric Hydrogen Adsorption Trade-off in Metal–Organic Frameworks

Molecular Simulation Insights on Xe/Kr Separation in a Set of Nanoporous Crystalline Membranes

Elucidating the Nanoparticle–Metal Organic Framework Interface of Pt@ZIF‑8 Catalysts

Metal–Carbodithioate-Based 3D Semiconducting Metal–Organic Framework: Porous Optoelectronic Material for Energy Conversion

Dynamic Evolution of Supported Metal Nanocatalyst/Carbon Structure during Single-Walled Carbon Nanotube Growth

Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications

Modular Synthesis of Highly Porous Zr-MOFs Assembled from Simple Building Blocks for Oxygen Storage

Large-Scale Free Energy Calculations on a Computational Metal–Organic Frameworks Database: Toward Synthetic Likelihood Predictions

Attainable Volumetric Targets for Adsorption-Based Hydrogen Storage in Porous Crystals: Molecular Simulation and Machine Learning

Characterization of carbon atomistic pathways during single-walled carbon nanotube growth on supported metal nanoparticles

Characterization of Metal Nanocatalyst State and Morphology during Simulated Single-Walled Carbon Nanotube Growth

Stacking of Monolayer Graphene Particles at a Water–Vapor Interface

Material Consequences of Hydrogen Dissolution in Palladium Alloys Observed from First Principles

Effects of Precursor Type on the CVD Growth of Single-Walled Carbon Nanotubes

Exploring the Limits of Methane Storage and Delivery in Nanoporous Materials

The role of cap chirality in the mechanism of growth of single-wall carbon nanotubes

Effect of Metal Cluster-Cap Interactions on the Catalyzed Growth of Single-Wall Carbon Nanotubes

Time Dependent Structural Evolution of Porous Organic Cage CC3

Growth of chiral single-walled carbon nanotube caps in the presence of a cobalt cluster

Exploiting hydrophobicity and hydrophilicity in nanopores as a design principle for "smart" MOF microtanks for methane storage

Vacancy Healing as a Desorption Tool: Oxygen Triggered Removal of Stored Ammonia from NiO1–x /MOR Validated by Experiments and Simulations

Benchmark Study of Hydrogen Storage in Metal–Organic Frameworks under Temperature and Pressure Swing Conditions

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