Metal–Organic Frameworks for Xylene Separation: From Computational Screening to Machine Learning

Machine Learning-Driven Discovery of Metal–Organic Frameworks for Efficient CO2 Capture in Humid Condition

(2021) Xiangyu Zhang et al.   ACS Sustainable Chemistry & Engineering

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

(2020) Kevin Maik Jablonka et al.   CHEMICAL REVIEWS

Understanding the diversity of the metal-organic framework ecosystem

(2020) Seyed Mohamad Moosavi et al.   Nature Communications

The Origin of p-Xylene Selectivity in a DABCO Pillar-Layered Metal–Organic Framework: A Combined Experimental and Computational Investigation

(2019) Seung-Ik Kim et al.   ACS Applied Materials & Interfaces

Precise Measurement and Controlled Tuning of Effective Window Sizes in ZIF-8 Framework for Efficient Separation of Xylenes

(2019) Daniil M. Polyukhov et al.   NANO LETTERS

How Well Do Approximate Models of Adsorption-Based CO2 Capture Processes Predict Results of Detailed Process Models?

(2019) Jongwoo Park et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

(2019) Peter G. Boyd et al.   NATURE

Separation of Xylene Isomers through Multiple Metal Site Interactions in Metal–Organic Frameworks

(2018) Miguel I. Gonzalez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-Flux High-Selectivity Metal-Organic Framework MIL-160 Membrane for Xylene Isomer Separation by Pervaporation

(2018) Jürgen Caro et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational screening of hydrophobic metal–organic frameworks for the separation of H2S and CO2 from natural gas

(2018) Zhiwei Qiao et al.   Journal of Materials Chemistry A

Separation of Xylene Isomers: A Review of Recent Advances in Materials

(2017) Yuxi Yang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Liquid-Phase Multicomponent Adsorption and Separation of Xylene Mixtures by Flexible MIL-53 Adsorbents

(2017) Mayank Agrawal et al.   Journal of Physical Chemistry C

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

(2016) Dalar Nazarian et al.   CHEMISTRY OF MATERIALS

Computational Identification and Experimental Evaluation of Metal–Organic Frameworks for Xylene Enrichment

(2016) Jason A. Gee et al.   Journal of Physical Chemistry C

An aliphatic copper metal-organic framework as versatile shape selective adsorbent in liquid phase separations

(2016) Jeroen Lannoeye et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Seven chemical separations to change the world

(2016) David S. Sholl et al.   NATURE

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

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

High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO2/N2/CH4 mixture

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

In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm

(2016) Y. G. Chung et al.   Science Advances

CO 2 capture in cation-exchanged metal–organic frameworks: Holistic modeling from molecular simulation to process optimization

(2015) A. Nalaparaju et al.   CHEMICAL ENGINEERING SCIENCE

Effect of Framework Flexibility on C8 Aromatic Adsorption at High Loadings in Metal–Organic Frameworks

(2015) Jason A. Gee et al.   Journal of Physical Chemistry C

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

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Separating Xylene Isomers by Commensurate Stacking ofp-Xylene within Channels of MAF-X8

(2014) Ariana Torres-Knoop et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

(2014) Michael Fernandez et al.   Journal of Physical Chemistry Letters

Adsorption of xylene isomers in MOF UiO-66 by molecular simulation

(2014) Miguel Angelo Granato et al.   MICROPOROUS AND MESOPOROUS MATERIALS

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

Exploring the Framework Hydrophobicity and Flexibility of ZIF-8: From Biofuel Recovery to Hydrocarbon Separations

(2013) Ke Zhang et al.   Journal of Physical Chemistry Letters

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

Liquid-Phase Adsorption and Separation of Xylene Isomers by the Flexible Porous Metal–Organic Framework MIL-53(Fe)

(2012) Racha El Osta et al.   CHEMISTRY OF MATERIALS

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

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

Combining Multiobjective Optimization With Differential Evolution to Solve Constrained Optimization Problems

(2012) Yong Wang et al.   IEEE TRANSACTIONS ON EVOLUTIONARY COMPUTATION

Adsorption and Separation of Xylene Isomers: CPO-27-Ni vs HKUST-1 vs NaY

(2012) David Peralta et al.   Journal of Physical Chemistry C

Biofuel purification by pervaporation and vapor permeation in metal–organic frameworks: a computational study

(2011) A. Nalaparaju et al.   Energy & Environmental Science

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

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

A novel microporous MOF with the capability of selective adsorption of xylenes

(2010) Zhao Jin et al.   CHEMICAL COMMUNICATIONS

Molecular Understanding for the Adsorption of Water and Alcohols in Hydrophilic and Hydrophobic Zeolitic Metal−Organic Frameworks

(2010) A. Nalaparaju et al.   Journal of Physical Chemistry C

Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations

(2010) Emmanuel Haldoupis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pore-Filling-Dependent Selectivity Effects in the Vapor-Phase Separation of Xylene Isomers on the Metal−Organic Framework MIL-47

(2008) Vincent Finsy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY