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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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Framework-Topology-Dependent Catalytic Activity of Zirconium-Based (Porphinato)zinc(II) MOFs

Journal of the American Chemical Society, 2016-11, Vol.138 (43), p.14449-14457

2016

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Application of Consistency Criteria To Calculate BET Areas of Micro- And Mesoporous Metal–Organic Frameworks

Journal of the American Chemical Society, 2016-01, Vol.138 (1), p.215-224

2016

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Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory

Journal of the American Chemical Society, 2015-03, Vol.137 (10), p.3585-3591

2015

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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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Ultraporous, Water Stable, and Breathing Zirconium-Based Metal–Organic Frameworks with ftw Topology

Journal of the American Chemical Society, 2015-10, Vol.137 (40), p.13183-13190

2015

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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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Triplet Generation Through Singlet Fission in Metal-Organic Framework: An Alternative Route to Inefficient Singlet-Triplet Intersystem Crossing

Angewandte Chemie International Edition, 2023-09, Vol.62 (38), p.e202305323-e202305323

International ed. in English, 2023

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Enhancement of the Yield of Ammonia by Hydrogen‐Sink Effect during Plasma Catalysis

ChemCatChem, 2020-02, Vol.12 (4), p.1200-1211

2020

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Electronic effects due to organic linker-metal surface interactions: implications on screening of MOF-encapsulated catalysts

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (4), p.2475-2487

2020

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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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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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Deep learning combined with IAST to screen thermodynamically feasible MOFs for adsorption-based separation of multiple binary mixtures

The Journal of chemical physics, 2021-06, Vol.154 (23), p.234102-234102

2021

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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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Theoretical assessments of Pd–PdO phase transformation and its impacts on H2O2 synthesis and decomposition pathways

Catalysis science & technology, 2023-07, Vol.13 (13), p.3828-3848

2023

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Nanocatalyst structure as a template to define chirality of nascent single-walled carbon nanotubes

The Journal of chemical physics, 2011-01, Vol.134 (1), p.014705-014705-11

2011

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

Framework-Topology-Dependent Catalytic Activity of Zirconium-Based (Porphinato)zinc(II) MOFs

Application of Consistency Criteria To Calculate BET Areas of Micro- And Mesoporous Metal–Organic Frameworks

Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory

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

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

Ultraporous, Water Stable, and Breathing Zirconium-Based Metal–Organic Frameworks with ftw Topology

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

Triplet Generation Through Singlet Fission in Metal-Organic Framework: An Alternative Route to Inefficient Singlet-Triplet Intersystem Crossing

Enhancement of the Yield of Ammonia by Hydrogen‐Sink Effect during Plasma Catalysis

Electronic effects due to organic linker-metal surface interactions: implications on screening of MOF-encapsulated catalysts

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

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

Deep learning combined with IAST to screen thermodynamically feasible MOFs for adsorption-based separation of multiple binary mixtures

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

Theoretical assessments of Pd–PdO phase transformation and its impacts on H2O2 synthesis and decomposition pathways

Nanocatalyst structure as a template to define chirality of nascent single-walled carbon nanotubes

Stacking of Monolayer Graphene Particles at a Water–Vapor Interface

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

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