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Robust Machine Learning Models for Predicting High CO2 Working Capacity and CO2/H2 Selectivity of Gas Adsorption in Metal Organic Frameworks for Precombustion Carbon Capture

Journal of physical chemistry. C, 2019-02, Vol.123 (7), p.4133-4139

2019

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A scalable metal-organic framework as a durable physisorbent for carbon dioxide capture

Science (American Association for the Advancement of Science), 2021-12, Vol.374 (6574), p.1464-1469

2021

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A generalized method for constructing hypothetical nanoporous materials of any net topology from graph theory

CrystEngComm, 2016-01, Vol.18 (21), p.3777-3792

2016

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Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture

The journal of physical chemistry letters, 2014-09, Vol.5 (17), p.3056-3060

2014

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High-Performing Deep Learning Regression Models for Predicting Low-Pressure CO2 Adsorption Properties of Metal–Organic Frameworks

Journal of physical chemistry. C, 2020-12, Vol.124 (51), p.27996-28005

2020

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Atomic Property Weighted Radial Distribution Functions Descriptors of Metal–Organic Frameworks for the Prediction of Gas Uptake Capacity

Journal of physical chemistry. C, 2013-07, Vol.117 (27), p.14095-14105

2013

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Catalytic Intermolecular Direct Arylation of Perfluorobenzenes

Journal of the American Chemical Society, 2006-07, Vol.128 (27), p.8754-8756

2006

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Synergetic effect of palladium–ruthenium nanostructures for ethanol electrooxidation in alkaline media

Journal of power sources, 2015-08, Vol.287, p.139-149

2015

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Molecular Dynamic Simulations of Clathrate Hydrate Anomalous Preservation: The Effect of Coating Clathrate Hydrate Phases

Journal of physical chemistry. C, 2019-11, Vol.123 (47), p.28715-28725

2019

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Stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework

Chemical science (Cambridge), 2017-04, Vol.8 (4), p.3171-3177

2017

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3D porous metal-organic framework for selective adsorption of methane over dinitrogen under ambient pressure

Chemical communications (Cambridge, England), 2018-12, Vol.54 (100), p.14104-14107

2018

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Study of the Effect of Tetrabutylammonium Halide Aqueous Solutions on the Gas Storage of Methane and Carbon Dioxide

Energies (Basel), 2023-07, Vol.16 (13), p.5001

2023

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Hydrogen-bonding alcohol-water interactions in binary ethanol, 1-propanol, and 2 -propanol + methane structure II clathrate hydrates

The Journal of chemical physics, 2010-08, Vol.133 (7), p.074505-074505-8

2010

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QSAR Accelerated Discovery of Potent Ice Recrystallization Inhibitors

Scientific reports, 2016-05, Vol.6 (1), p.26403-26403, Article 26403

2016

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Evaluation of carbon nanoscroll materials for post-combustion CO2 capture

Carbon (New York), 2016-05, Vol.101, p.218-225

2016

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A DFT + U study of defect association and oxygen migration in samarium-doped ceria

Physical chemistry chemical physics : PCCP, 2011-04, Vol.13 (13), p.6116-6124

2011

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Characterization of Zn-Containing Metal-Organic Frameworks by Solid-State 67Zn NMR Spectroscopy and Computational Modeling

Chemistry : a European journal, 2012-09, Vol.18 (39), p.12251-12259

2012

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Prediction of MOF Performance in Vacuum Swing Adsorption Systems for Postcombustion CO2 Capture Based on Integrated Molecular Simulations, Process Optimizations, and Machine Learning Models

Environmental science & technology, 2020-04, Vol.54 (7), p.4536-4544

2020

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The Challenge of Water Competition in Physical Adsorption of CO2 by Porous Solids for Carbon Capture Applications – A Short Perspective

Advanced materials (Weinheim), 2024-03, Vol.36 (12), p.e2301730-n/a

2024

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Counteranion Effects on the Zirconocene Polymerization Catalyst Olefin Complex from QM/MM Molecular Dynamics Simulations

Organometallics, 2011-04, Vol.30 (8), p.2071-2074

2011

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Molecular Mechanisms for the Functionality of Lubricant Additives

Science (American Association for the Advancement of Science), 2005-03, Vol.307 (5715), p.1612-1615

2005

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MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks

npj computational materials, 2024-01, Vol.10 (1), p.224-17, Article 224

2024

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Data-driven design of metal–organic frameworks for wet flue gas CO2 capture

Nature (London), 2019-12, Vol.576 (7786), p.253-256

2019

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Ultralow Parasitic Energy for Postcombustion CO2 Capture Realized in a Nickel Isonicotinate Metal–Organic Framework with Excellent Moisture Stability

Journal of the American Chemical Society, 2017-02, Vol.139 (5), p.1734-1737

2017

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The Challenge of Water Competition in Physical Adsorption of CO 2 by Porous Solids for Carbon Capture Applications - A Short Perspective

Advanced materials (Weinheim), 2024-03, Vol.36 (12), p.e2301730

2024

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Robust Machine Learning Models for Predicting High CO2 Working Capacity and CO2/H2 Selectivity of Gas Adsorption in Metal Organic Frameworks for Precombustion Carbon Capture

A scalable metal-organic framework as a durable physisorbent for carbon dioxide capture

A generalized method for constructing hypothetical nanoporous materials of any net topology from graph theory

Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture

High-Performing Deep Learning Regression Models for Predicting Low-Pressure CO2 Adsorption Properties of Metal–Organic Frameworks

Atomic Property Weighted Radial Distribution Functions Descriptors of Metal–Organic Frameworks for the Prediction of Gas Uptake Capacity

Catalytic Intermolecular Direct Arylation of Perfluorobenzenes

Synergetic effect of palladium–ruthenium nanostructures for ethanol electrooxidation in alkaline media

Molecular Dynamic Simulations of Clathrate Hydrate Anomalous Preservation: The Effect of Coating Clathrate Hydrate Phases

Stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework

3D porous metal-organic framework for selective adsorption of methane over dinitrogen under ambient pressure

Study of the Effect of Tetrabutylammonium Halide Aqueous Solutions on the Gas Storage of Methane and Carbon Dioxide

Hydrogen-bonding alcohol-water interactions in binary ethanol, 1-propanol, and 2 -propanol + methane structure II clathrate hydrates

QSAR Accelerated Discovery of Potent Ice Recrystallization Inhibitors

Evaluation of carbon nanoscroll materials for post-combustion CO2 capture

A DFT + U study of defect association and oxygen migration in samarium-doped ceria

Characterization of Zn-Containing Metal-Organic Frameworks by Solid-State 67Zn NMR Spectroscopy and Computational Modeling

Prediction of MOF Performance in Vacuum Swing Adsorption Systems for Postcombustion CO2 Capture Based on Integrated Molecular Simulations, Process Optimizations, and Machine Learning Models

The Challenge of Water Competition in Physical Adsorption of CO2 by Porous Solids for Carbon Capture Applications – A Short Perspective

Counteranion Effects on the Zirconocene Polymerization Catalyst Olefin Complex from QM/MM Molecular Dynamics Simulations

Molecular Mechanisms for the Functionality of Lubricant Additives

MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks

Data-driven design of metal–organic frameworks for wet flue gas CO2 capture

Ultralow Parasitic Energy for Postcombustion CO2 Capture Realized in a Nickel Isonicotinate Metal–Organic Framework with Excellent Moisture Stability

The Challenge of Water Competition in Physical Adsorption of CO 2 by Porous Solids for Carbon Capture Applications - A Short Perspective

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