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Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model

Journal of chemical theory and computation, 2020-02, Vol.16 (2), p.1271-1283

2020

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Balancing volumetric and gravimetric uptake in highly porous materials for clean energy

Science (American Association for the Advancement of Science), 2020-04, Vol.368 (6488), p.297-303

2020

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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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Increasing topological diversity during computational “synthesis” of porous crystals: how and why

CrystEngComm, 2019, Vol.21 (10), p.1653-1665

2019

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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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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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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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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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Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal–Organic Frameworks for Adsorption Applications

Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.365-376

2018

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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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Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model

Balancing volumetric and gravimetric uptake in highly porous materials for clean energy

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

Increasing topological diversity during computational “synthesis” of porous crystals: how and why

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

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

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

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

Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal–Organic Frameworks for Adsorption Applications

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

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