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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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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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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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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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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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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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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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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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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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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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CO2 adsorption-induced structural changes in coordination polymer ligands elucidated via molecular simulations and experiments

Dalton transactions : an international journal of inorganic chemistry, 2016-11, Vol.45 (43), p.17168-17178

2016

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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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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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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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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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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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Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

Chemical engineering science, 2017-02, Vol.159 (C), p.18-30

2017

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Energetics of Reaction Pathways Enabled by N and H Radicals during Catalytic, Plasma-Assisted NH3 Synthesis

ACS sustainable chemistry & engineering, 2022-02, Vol.10 (6), p.2034-2051

2022

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

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

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

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

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

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

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

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

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

CO2 adsorption-induced structural changes in coordination polymer ligands elucidated via molecular simulations and experiments

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

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

Stacking of Monolayer Graphene Particles at a Water–Vapor Interface

Exploring the Limits of Methane Storage and Delivery in Nanoporous Materials

Time Dependent Structural Evolution of Porous Organic Cage CC3

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

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

Energetics of Reaction Pathways Enabled by N and H Radicals during Catalytic, Plasma-Assisted NH3 Synthesis

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