Machine learning and in-silico screening of metal–organic frameworks for O2/N2 dynamic adsorption and separation

Tuning the Redox Activity of Metal–Organic Frameworks for Enhanced, Selective O2 Binding: Design Rules and Ambient Temperature O2 Chemisorption in a Cobalt–Triazolate Framework

(2020) Andrew S. Rosen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2020) Kevin Maik Jablonka et al.   CHEMICAL REVIEWS

Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks

(2020) Andrew S. Rosen et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the diversity of the metal-organic framework ecosystem

(2020) Seyed Mohamad Moosavi et al.   Nature Communications

Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation

(2019) Hakan Demir et al.   Journal of Physical Chemistry C

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

(2019) Yongchul G. Chung et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

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

(2019) Peter G. Boyd et al.   NATURE

High-Throughput Computational Screening of the Metal Organic Framework Database for CH4/H2 Separations

(2018) Cigdem Altintas et al.   ACS Applied Materials & Interfaces

Back-Analysis Method for Stope Displacements Using Gradient-Boosted Regression Tree and Firefly Algorithm

(2018) Chongchong Qi et al.   JOURNAL OF COMPUTING IN CIVIL ENGINEERING

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

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

Computer-aided discovery of a metal–organic framework with superior oxygen uptake

(2018) Peyman Z. Moghadam et al.   Nature Communications

In Silico Screening of MOFs with open copper sites for C2 H2 /CO2 separation

(2018) Ce Zhang et al.   AICHE JOURNAL

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

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

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

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

Computational investigation of metal organic frameworks for storage and delivery of anticancer drugs

(2017) Ilknur Erucar et al.   Journal of Materials Chemistry B

Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas

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

Two-Stage Vacuum Pressure Swing Adsorption Using AgLiLSX Zeolite for Producing 99.5+% Oxygen from Air

(2016) Daniel Ferreira et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Comparative study of zeolite 5A and zeolite 13X in air separation by pressure swing adsorption

(2016) Ehsan Javadi Shokroo et al.   KOREAN JOURNAL OF CHEMICAL ENGINEERING

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

Effect of Metal in M3(btc)2 and M2(dobdc) MOFs for O2/N2 Separations: A Combined Density Functional Theory and Experimental Study

(2015) Marie V. Parkes et al.   Journal of Physical Chemistry C

Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)

(2015) Pragya Verma et al.   Journal of Physical Chemistry C

Chemiresistive Sensor Arrays from Conductive 2D Metal–Organic Frameworks

(2015) Michael G. Campbell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Computational study of oxygen adsorption in metal–organic frameworks with exposed cation sites: effect of framework metal ions

(2015) Yong Wang et al.   RSC Advances

Metal-Organic Frameworks for Oxygen Storage

(2014) Jared B. DeCoste et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

High pressure excess isotherms for adsorption of oxygen and argon in a carbon molecular sieve

(2014) Lucas A. Mitchell et al.   CARBON

Metal–Organic Frameworks for Air Purification of Toxic Chemicals

(2014) Jared B. DeCoste et al.   CHEMICAL REVIEWS

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

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

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

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

Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials

(2012) Taku Watanabe et al.   LANGMUIR

Metal–Organic Framework Materials as Chemical Sensors

(2011) Lauren E. Kreno et al.   CHEMICAL REVIEWS

Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks

(2011) Jian-Rong Li et al.   COORDINATION CHEMISTRY REVIEWS

Reversible and Selective O2Chemisorption in a Porous Metal–Organic Host Material

(2011) Peter D. Southon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamic study of LiNaKLSX zeolites with different Li exchange rate for N2/O2 separation process

(2011) M.-L. Zanota et al.   MICROPOROUS AND MESOPOROUS MATERIALS

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

Gas Adsorption Study on Mesoporous Metal−Organic Framework UMCM-1

(2010) Bin Mu et al.   Journal of Physical Chemistry C

Highly-Selective and Reversible O2Binding in Cr3(1,3,5-benzenetricarboxylate)2

(2010) Leslie J. Murray et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen storage in metal–organic frameworks

(2009) Leslie J. Murray et al.   CHEMICAL SOCIETY REVIEWS

Metal–organic framework materials as catalysts

(2009) JeongYong Lee et al.   CHEMICAL SOCIETY REVIEWS

Selective gas adsorption and separation in metal–organic frameworks

(2009) Jian-Rong Li et al.   CHEMICAL SOCIETY REVIEWS

Oxygen Separation from Air by Four-Bed Pressure Swing Adsorption

(2009) Masoud Mofarahi et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability

(2008) Jasmina Hafizovic Cavka et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Diffusion and Separation of CO2and CH4in Silicalite, C168Schwarzite, and IRMOF-1: A Comparative Study from Molecular Dynamics Simulation

(2008) Ravichandar Babarao et al.   LANGMUIR