Large-Scale Screening and Machine Learning for Metal–Organic Framework Membranes to Capture CO2 from Flue Gas

Interfacial nanoarchitectonics for ZIF-8 membranes with enhanced gas separation

(2022) Season S Chen et al.   Beilstein Journal of Nanotechnology

Dual-Force Zone Nonequilibrium Molecular Dynamics Simulations on Nanoporous Metal–Organic Framework Membranes for Separation of H2/CH4 Mixtures

(2022) Fangxi Wang et al.   ACS Applied Nano Materials

Analyzing flue gas properties emitted from power and industrial sectors toward heat-integrated carbon capture

(2022) Koki Yagihara et al.   ENERGY

Room-temperature synthesis of defect-engineered Zirconium-MOF membrane enabling superior CO2/N2 selectivity with zirconium-oxo cluster source

(2022) Jiahui Yan et al.   JOURNAL OF MEMBRANE SCIENCE

Machine-Learning-Assisted High-Throughput computational screening of Metal–Organic framework membranes for hydrogen separation

(2022) Xiangning Bai et al.   CHEMICAL ENGINEERING JOURNAL

Iron-Based Metal–Organic Frameworks in Drug Delivery and Biomedicine

(2021) Xianbin Liu et al.   ACS Applied Materials & Interfaces

Ultrahigh Carbon Dioxide-Selective Composite Membrane Containing a γ-CD-MOF Layer

(2021) Shu-Ting Fan et al.   ACS Applied Materials & Interfaces

Molecular fingerprint and machine learning to accelerate design of high‐performance homochiral metal–organic frameworks

(2021) Zhiwei Qiao et al.   AICHE JOURNAL

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

(2021) Yaling Yan et al.   CHEMICAL ENGINEERING JOURNAL

State‐of‐the‐Art Advancements in Photocatalytic Hydrogenation: Reaction Mechanism and Recent Progress in Metal‐Organic Framework (MOF)‐Based Catalysts

(2021) Mengya Guo et al.   Advanced Science

Maximizing acetylene packing density for highly efficient C2H2/CO2 separation through immobilization of amine sites within a prototype MOF

(2021) Xin Zhang et al.   CHEMICAL ENGINEERING JOURNAL

Optimization of the Pore Structures of MOFs for Record High Hydrogen Volumetric Working Capacity

(2020) Xin Zhang et al.   ADVANCED MATERIALS

Computational Design of Photo-Responsive Metal-Organic Framework for Post Combustion Carbon Capture

(2020) Junkil Park et al.   Journal of Physical Chemistry C

MOF-Based Membranes for Gas Separations

(2020) Qihui Qian et al.   CHEMICAL REVIEWS

Toward hydrogen storage material in fluorinated zirconium metal-organic framework (MOF-801): A periodic density functional theory (DFT) study of fluorination and adsorption

(2020) Niko Prasetyo et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H2/N2 Separations

(2019) Ayda Nemati Vesali Azar et al.   ACS Sustainable Chemistry & Engineering

Predicting prognosis of endometrioid endometrial adenocarcinoma on the basis of gene expression and clinical features using Random Forest

(2019) Fufen Yin et al.   Oncology Letters

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

Toward the inverse design of MOF membranes for efficient D2/H2 separation by combination of physics-based and data-driven modeling

(2019) Musen Zhou et al.   JOURNAL OF MEMBRANE SCIENCE

Machine learning and in silico discovery of metal-organic frameworks: Methanol as a working fluid in adsorption-driven heat pumps and chillers

(2019) Zenan Shi et al.   CHEMICAL ENGINEERING SCIENCE

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

(2019) Peter G. Boyd et al.   NATURE

Investigation of Representative Components of Flue Gas Used as Torrefaction Pretreatment Atmosphere and Its Effects on Fast Pyrolysis Behaviors

(2018) Yinhai Su et al.   BIORESOURCE TECHNOLOGY

Improved H 2 /CO 2 separation performance on mixed-linker ZIF-7 polycrystalline membranes

(2018) Hao Chang et al.   CHEMICAL ENGINEERING SCIENCE

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

Molecular simulations of MOF membranes for separation of ethane/ethene and ethane/methane mixtures

(2017) Cigdem Altintas et al.   RSC Advances

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

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

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

(2015) Thomas M. McDonald et al.   NATURE

Methane storage in flexible metal–organic frameworks with intrinsic thermal management

(2015) Jarad A. Mason et al.   NATURE

Hydrogen Storage in a Potassium-Ion-Bound Metal-Organic Framework Incorporating Crown Ether Struts as Specific Cation Binding Sites

(2014) Dae-Woon Lim et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A highly permeable and selective amino-functionalized MOF CAU-1 membrane for CO2–N2 separation

(2014) Huimin Yin et al.   CHEMICAL COMMUNICATIONS

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

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

Porous materials with optimal adsorption thermodynamics and kinetics for CO2 separation

(2013) Patrick Nugent et al.   NATURE

Porous materials with pre-designed single-molecule traps for CO2 selective adsorption

(2013) Jian-Rong Li et al.   Nature Communications

Finding MOFs for Highly Selective CO2/N2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges

(2012) Emmanuel Haldoupis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2012) Taku Watanabe et al.   LANGMUIR

Structural, kinetic and performance characterization of hollow fiber carbon membranes

(2011) Xuezhong He et al.   JOURNAL OF MEMBRANE SCIENCE

Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

(2011) Taku Watanabe et al.   Journal of Physical Chemistry C

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

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

The upper bound revisited

(2008) Lloyd M. Robeson   JOURNAL OF MEMBRANE SCIENCE