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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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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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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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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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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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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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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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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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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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Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties

Chemical science (Cambridge), 2024-10

2024

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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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Hierarchically Engineered Mesoporous Metal-Organic Frameworks toward Cell-free Immobilized Enzyme Systems

Chem, 2018-05, Vol.4 (5), p.1022-1034

2018

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Computational Studies of Structure and Dynamics of Clathrate Inhibitor Monomers in Solution

Industrial & engineering chemistry research, 2007-01, Vol.46 (1), p.131-142

2007

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High-Throughput Experimentation for Selective Growth of Small-Diameter Single-Wall Carbon Nanotubes Using Ru-Promoted Co Catalysts

Chemistry of materials, 2022-05, Vol.34 (10), p.4548-4559

2022

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Dissociation, Dissolution, and Diffusion of Nitrogen on V x Fe y and V x Cr y Alloy Membranes Studied by First Principles

Journal of physical chemistry. C, 2019-12, Vol.123 (50), p.30416-30426

2019

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Implications of sterically constrained n-butane oxidation reactions on the reaction mechanism and selectivity to 1-butanol

Surface science, 2016-11, Vol.653, p.11-21

2016

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Molecular Dynamics Simulations of H2 Adsorption in Tetramethyl Ammonium Lithium Phthalocyanine Crystalline Structures

The journal of physical chemistry. B, 2008-12, Vol.112 (49), p.15775-15782

2008

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

Angewandte Chemie, 2023-09, Vol.135 (38)

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

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

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

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

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

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

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

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

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

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties

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

Hierarchically Engineered Mesoporous Metal-Organic Frameworks toward Cell-free Immobilized Enzyme Systems

Computational Studies of Structure and Dynamics of Clathrate Inhibitor Monomers in Solution

High-Throughput Experimentation for Selective Growth of Small-Diameter Single-Wall Carbon Nanotubes Using Ru-Promoted Co Catalysts

Dissociation, Dissolution, and Diffusion of Nitrogen on V x Fe y and V x Cr y Alloy Membranes Studied by First Principles

Implications of sterically constrained n-butane oxidation reactions on the reaction mechanism and selectivity to 1-butanol

Molecular Dynamics Simulations of H2 Adsorption in Tetramethyl Ammonium Lithium Phthalocyanine Crystalline Structures

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

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