Combining large-scale screening and machine learning to predict the metal-organic frameworks for organosulfurs removal from high-sour natural gas

Effect of organic type and moisture on CO 2 /CH 4 competitive adsorption in kerogen with implications for CO 2 sequestration and enhanced CH 4 recovery

(2018) Liang Huang et al.   APPLIED ENERGY

High-throughput computational screening of metal-organic framework membranes for upgrading of natural gas

(2018) Zhiwei Qiao et al.   JOURNAL OF MEMBRANE SCIENCE

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

(2018) Ryther Anderson et al.   CHEMISTRY OF MATERIALS

Ion-Exchanged Zeolites Y for Selective Adsorption of Methyl Mercaptan from Natural Gas: Experimental Performance Evaluation and Computational Mechanism Explorations

(2017) Xi Chen et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

High-Throughput Computational Screening of Metal–Organic Frameworks for Thiol Capture

(2017) Zhiwei Qiao et al.   Journal of Physical Chemistry C

Highly efficient oxidative adsorption of methanethiol from hydrocarbon gas using Cu 2+ -based porous coordination polymers

(2017) Masashi Morita et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Methyl mercaptan removal from natural gas using MIL-53(Al)

(2017) Armin Taheri et al.   Journal of Natural Gas Science and Engineering

Virtual screening of inorganic materials synthesis parameters with deep learning

(2017) Edward Kim et al.   npj Computational Materials

Machine learning in materials informatics: recent applications and prospects

(2017) Rampi Ramprasad et al.   npj Computational Materials

Learning surface molecular structures via machine vision

(2017) Maxim Ziatdinov et al.   npj Computational Materials

A universal strategy for the creation of machine learning-based atomistic force fields

(2017) Tran Doan Huan et al.   npj Computational Materials

Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas

(2016) Mansi S. Shah et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks

(2016) Dalar Nazarian et al.   CHEMISTRY OF MATERIALS

Two Functional Porous Metal–Organic Frameworks Constructed from Expanded Tetracarboxylates for Gas Adsorption and Organosulfurs Removal

(2016) Xiaolong Luo et al.   CRYSTAL GROWTH & DESIGN

Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage

(2016) Diego A. Gómez-Gualdrón et al.   Energy & Environmental Science

In silico screening of 4764 computation-ready, experimental metal–organic frameworks for CO2 separation

(2016) Zhiwei Qiao et al.   Journal of Materials Chemistry A

A general-purpose machine learning framework for predicting properties of inorganic materials

(2016) Logan Ward et al.   npj Computational Materials

Nanocellulose–Zeolite Composite Films for Odor Elimination

(2015) Neda Keshavarzi et al.   ACS Applied Materials & Interfaces

Carbon dioxide adsorption thermodynamics and mechanisms on MCM-41 supported polyethylenimine prepared by wet impregnation method

(2015) Weilong Wang et al.   APPLIED ENERGY

Metal Organic Frameworks for Selective Adsorption of t-Butyl Mercaptan from Natural Gas

(2015) Grace Chen et al.   ENERGY & FUELS

Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide

(2015) Mansi S. Shah et al.   JOURNAL OF PHYSICAL CHEMISTRY B

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

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

(2014) Yongchul G. Chung et al.   CHEMISTRY OF MATERIALS

Removal of Sulfur Compounds by a Copper-Based Metal Organic Framework under Ambient Conditions

(2014) Ye Li et al.   ENERGY & FUELS

Exploring the Limits of Methane Storage and Delivery in Nanoporous Materials

(2014) Diego A. Gómez-Gualdrón et al.   Journal of Physical Chemistry C

Adsorptive removal of sulfur compounds using IRMOF-3 at ambient temperature

(2013) Xiao-Ling Wang et al.   APPLIED SURFACE SCIENCE

Vapor–Liquid–Liquid Equilibrium Measurements and Modeling of Ethanethiol + Methane + Water, 1-Propanethiol + Methane + Water and 1-Butanethiol + Methane + Water Ternary Systems at 303, 335, and 365 K and Pressure Up to 9 MPa

(2013) Javeed A. Awan et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Large-Scale Quantitative Structure–Property Relationship (QSPR) Analysis of Methane Storage in Metal–Organic Frameworks

(2013) Michael Fernandez et al.   Journal of Physical Chemistry C

Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption

(2013) Eugene S. Kadantsev et al.   Journal of Physical Chemistry Letters

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

“Property Phase Diagrams” for Compound Semiconductors through Data Mining

(2013) Srikant Srinivasan et al.   Materials

Structure–property relationships of porous materials for carbon dioxide separation and capture

(2012) Christopher E. Wilmer et al.   Energy & Environmental Science

Metal–Organic Frameworks for Separations

(2011) Jian-Rong Li et al.   CHEMICAL REVIEWS

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

(2011) Thomas F. Willems et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

Reaction Kinetics of Carbonyl Sulfide (COS) with Diethanolamine in Methanolic Solutions

(2008) Rodrigo Rivera-Tinoco et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH