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Capturing chemical intuition in synthesis of metal-organic frameworks

Nature communications, 2019-02, Vol.10 (1), p.539-7, Article 539

2019

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Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworks

Scientific reports, 2021-04, Vol.11 (1), p.8888-8888, Article 8888

2021

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Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks

Journal of chemical theory and computation, 2021-05, Vol.17 (5), p.3052-3064

2021

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Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Langmuir, 2017-12, Vol.33 (51), p.14529-14538

2017

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Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

Journal of chemical and engineering data, 2019-12, Vol.64 (12), p.5985-5998

2019

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On the Flexibility of Metal–Organic Frameworks

Journal of the American Chemical Society, 2014-02, Vol.136 (6), p.2228-2231

2014

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What Are the Best Materials To Separate a Xenon/Krypton Mixture?

Chemistry of materials, 2015-06, Vol.27 (12), p.4459-4475

2015

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Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

Chemistry of materials, 2014-11, Vol.26 (21), p.6185-6192

2014

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Metal–organic framework with optimally selective xenon adsorption and separation

Nature communications, 2016-06, Vol.7 (1), p.ncomms11831-ncomms11831, Article ncomms11831

2016

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In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

Journal of the American Chemical Society, 2014-04, Vol.136 (13), p.5006-5022

2014

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Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Crystal growth & design, 2019-11, Vol.19 (11), p.6682-6697

2019

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The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Journal of the American Chemical Society, 2017-04, Vol.139 (15), p.5547-5557

2017

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Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

Microporous and mesoporous materials, 2012-02, Vol.149 (1), p.134-141

2012

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Xenon Gas Separation and Storage Using Metal-Organic Frameworks

Chem, 2018-03, Vol.4 (3), p.466-494

2018

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Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies

The journal of physical chemistry. B, 2009-02, Vol.113 (5), p.1253

2009

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Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

Chemistry of materials, 2017-04, Vol.29 (7), p.2844-2854

2017

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Machine learning-aided design of composite mycotoxin detoxifier material for animal feed

Scientific reports, 2022-03, Vol.12 (1), p.4838-4838, Article 4838

2022

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Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks

Nature communications, 2014-12, Vol.5 (1), Article 5723

2014

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Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures

The Journal of chemical physics, 2021-07, Vol.155 (1), p.014701-014701

2021

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An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage

Energy & environmental science, 2018-10, Vol.11 (1), p.2784-2812

2018

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The materials genome in action: identifying the performance limits for methane storage

Energy & environmental science, 2015-01, Vol.8 (4), p.1190-1199

2015

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In silico screening of carbon-capture materials

Nature materials, 2012-05, Vol.11 (7), p.633-641

2012

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Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

Journal of the American Chemical Society, 2012-11, Vol.134 (46), p.18940-18943

2012

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Thermogravimetric Analysis of Moisture in Natural and Thermally Treated Clay Materials

Materials, 2024-05, Vol.17 (10), p.2231

2024

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Characterization and comparison of pore landscapes in crystalline porous materials

Journal of molecular graphics & modelling, 2013-07, Vol.44, p.208-219

2013

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Capturing chemical intuition in synthesis of metal-organic frameworks

Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworks

Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

On the Flexibility of Metal–Organic Frameworks

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

Metal–organic framework with optimally selective xenon adsorption and separation

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

Xenon Gas Separation and Storage Using Metal-Organic Frameworks

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies

Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

Machine learning-aided design of composite mycotoxin detoxifier material for animal feed

Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks

Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures

An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage

The materials genome in action: identifying the performance limits for methane storage

In silico screening of carbon-capture materials

Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

Thermogravimetric Analysis of Moisture in Natural and Thermally Treated Clay Materials

Characterization and comparison of pore landscapes in crystalline porous materials

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