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

Adsorption-Based Separation of Near-Azeotropic Mixtures—A Challenging Example for High-Throughput Development of Adsorbents

(2021) Dai Tang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2020) Ryther Anderson et al.   Journal of Chemical Theory and Computation

Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals

(2020) Farhad Gharagheizi et al.   Journal of Physical Chemistry C

Balancing volumetric and gravimetric uptake in highly porous materials for clean energy

(2020) Zhijie Chen et al.   SCIENCE

Transfer Learning Study of Gas Adsorption in Metal–Organic Frameworks

(2020) Ruimin Ma et al.   ACS Applied Materials & Interfaces

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

(2020) Ryther Anderson et al.   CHEMISTRY OF MATERIALS

Metrics for Evaluation and Screening of Metal–Organic Frameworks for Applications in Mixture Separations

(2020) Rajamani Krishna   ACS Omega

High-throughput screening of metal – Organic frameworks for CO2 and CH4 separation in the presence of water

(2020) Justyna Rogacka et al.   CHEMICAL ENGINEERING JOURNAL

A Collection of More than 900 Gas Mixture Adsorption Experiments in Porous Materials from Literature Meta-Analysis

(2020) Xuqing Cai et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

(2020) Jake Burner et al.   Journal of Physical Chemistry C

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

(2019) Hana Dureckova et al.   Journal of Physical Chemistry C

Development of a general evaluation metric for rapid screening of adsorbent materials for post-combustion CO2 capture

(2019) Karson Leperi et al.   ACS Sustainable Chemistry & Engineering

Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks

(2019) Alauddin Ahmed et al.   Nature Communications

Dual Separation of Krypton and Argon from Environmental Samples for Radioisotope Dating

(2019) Xi-Ze Dong et al.   ANALYTICAL CHEMISTRY

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

(2019) Peter G. Boyd et al.   NATURE

Highly efficient separation of methane from nitrogen on a squarate-based metal-organic framework

(2018) Liangying Li et al.   AICHE JOURNAL

Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules

(2018) Dai Tang et al.   ChemSusChem

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation

(2018) Hilal Daglar et al.   Journal of Physical Chemistry C

Attainable Volumetric Targets for Adsorption-Based Hydrogen Storage in Porous Crystals: Molecular Simulation and Machine Learning

(2018) Grace Anderson et al.   Journal of Physical Chemistry C

Screening metal–organic frameworks for mixture separations in fixed-bed adsorbers using a combined selectivity/capacity metric

(2017) Rajamani Krishna   RSC Advances

Methane/nitrogen separation through pressure swing adsorption process from nitrogen-rich streams

(2016) Hermes R. Sant Anna et al.   CHEMICAL ENGINEERING AND PROCESSING

pyIAST: Ideal adsorbed solution theory (IAST) Python package

(2016) Cory M. Simon et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Extension of the Universal Force Field for Metal–Organic Frameworks

(2016) Damien E. Coupry et al.   Journal of Chemical Theory and Computation

High-Throughput Screening of Metal–Organic Frameworks for CO2 Capture in the Presence of Water

(2016) Song Li et al.   LANGMUIR

Seven chemical separations to change the world

(2016) David S. Sholl et al.   NATURE

Metal–organic framework with optimally selective xenon adsorption and separation

(2016) Debasis Banerjee et al.   Nature Communications

Separation of CH4/N2mixtures in metal–organic frameworks with 1D micro-channels

(2016) Jiangliang Hu et al.   RSC Advances

Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory

(2015) Krista S. Walton et al.   AICHE JOURNAL

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

(2015) Cory M. Simon et al.   CHEMISTRY OF MATERIALS

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

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

New insights into the ideal adsorbed solution theory

(2015) Sylwester Furmaniak et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane

(2014) Diego A. Gomez-Gualdron et al.   CHEMISTRY OF MATERIALS

The Adsorption and Simulated Separation of Light Hydrocarbons in Isoreticular Metal-Organic Frameworks Based on Dendritic Ligands with Different Aliphatic Side Chains

(2014) Jiangtao Jia et al.   CHEMISTRY-A EUROPEAN JOURNAL

Extension of the Universal Force Field to Metal–Organic Frameworks

(2014) Matthew A. Addicoat et al.   Journal of Chemical Theory and Computation

Exploring the Limits of Methane Storage and Delivery in Nanoporous Materials

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

Predicting Noble Gas Separation Performance of Metal Organic Frameworks Using Theoretical Correlations

(2013) Yeliz Gurdal et al.   Journal of Physical Chemistry C

Highly porous and robust ionic MOFs with nia topology constructed by connecting an octahedral ligand and a trigonal prismatic metal cluster

(2012) Jiangtao Jia et al.   CHEMICAL COMMUNICATIONS

Evaluation of Ideal Adsorbed Solution Theory as a Tool for the Design of Metal–Organic Framework Materials

(2012) Naomi F. Cessford et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Identification of Metal–Organic Framework Materials for Adsorption Separation of Rare Gases: Applicability of Ideal Adsorbed Solution Theory (IAST) and Effects of Inaccessible Framework Regions

(2012) Timothy Van Heest et al.   Journal of Physical Chemistry C

Metal–Organic Frameworks for Removal of Xe and Kr from Nuclear Fuel Reprocessing Plants

(2012) Jian Liu et al.   LANGMUIR

Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal–organic frameworks

(2012) Benjamin J. Sikora et al.   Chemical Science

A Metal-Organic Framework with Optimized Open Metal Sites and Pore Spaces for High Methane Storage at Room Temperature

(2011) Zhiyong Guo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Screening CO2/N2selectivity in metal-organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory

(2011) Allison N. Dickey et al.   CANADIAN JOURNAL OF CHEMICAL ENGINEERING

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

A New Multidentate Hexacarboxylic Acid for the Construction of Porous Metal−Organic Frameworks of Diverse Structures and Porosities

(2010) Zhenxia Chen et al.   CRYSTAL GROWTH & DESIGN

Ultrahigh Porosity in Metal-Organic Frameworks

(2010) H. Furukawa et al.   SCIENCE

High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites

(2009) Xiang Lin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dimension reduction for model-based clustering

(2009) Luca Scrucca   STATISTICS AND COMPUTING