Large-Scale Screening and Machine Learning to Predict the Computation-Ready, Experimental Metal-Organic Frameworks for CO2 Capture from Air

Nitrogen Coordination to Dramatically Enhance the Stability of In-MOF for Selectively Capturing CO2 from CO2/N2 mixture

(2019) Ye-Wang Peng et al.   CRYSTAL GROWTH & DESIGN

Computational Screening of Metal–Organic Framework Membranes for the Separation of 15 Gas Mixtures

(2019) Wenyuan Yang et al.   Nanomaterials

Understanding Quantitative Relationship Between Methane Storage Capacities and Characteristic Properties of Metal Organic Frameworks Based on Machine Learning

(2019) Xuanjun Wu et al.   Journal of Physical Chemistry C

Thermodynamic exploration of temperature vacuum swing adsorption for direct air capture of carbon dioxide in buildings

(2019) Ruikai Zhao et al.   ENERGY CONVERSION AND MANAGEMENT

Biochar for environmental management: Mitigating greenhouse gas emissions, contaminant treatment, and potential negative impacts

(2019) Chen Zhang et al.   CHEMICAL ENGINEERING JOURNAL

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

Formaldehyde Adsorption Performance of Selected Metal-Organic Frameworks from High-throughput Computational Screening

(2018) Lei Bian et al.   ACTA CHIMICA SINICA

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

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

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

Adsorption characteristics of ammonium ion onto hydrous biochars in dilute aqueous solutions

(2018) Ruemei Fan et al.   BIORESOURCE TECHNOLOGY

Trace Carbon Dioxide Capture by Metal–Organic Frameworks

(2018) Jia Liu et al.   ACS Sustainable Chemistry & Engineering

The Chemistry of CO2 Capture in an Amine-Functionalized Metal–Organic Framework under Dry and Humid Conditions

(2017) Robinson W. Flaig et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Machine Learning Using Combined Structural and Chemical Descriptors for Prediction of Methane Adsorption Performance of Metal Organic Frameworks (MOFs)

(2017) Maryam Pardakhti et al.   ACS Combinatorial Science

Materials informatics: a journey towards material design and synthesis

(2016) Keisuke Takahashi et al.   DALTON TRANSACTIONS

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

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

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

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

Made-to-order metal-organic frameworks for trace carbon dioxide removal and air capture

(2014) Osama Shekhah et al.   Nature Communications

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

Terminology of metal–organic frameworks and coordination polymers (IUPAC Recommendations 2013)

(2013) Stuart R. Batten et al.   PURE AND APPLIED CHEMISTRY

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

Screening of bio-compatible metal–organic frameworks as potential drug carriers using Monte Carlo simulations

(2013) María C. Bernini et al.   Journal of Materials Chemistry B

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

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

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

Photoactive Chiral Metal–Organic Frameworks for Light-Driven Asymmetric α-Alkylation of Aldehydes

(2012) Pengyan Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Revealing the Structure–Property Relationships of Metal–Organic Frameworks for CO2 Capture from Flue Gas

(2012) Dong Wu et al.   LANGMUIR

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

(2012) Taku Watanabe et al.   LANGMUIR

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

Nanoscale Metal–Organic Frameworks for Biomedical Imaging and Drug Delivery

(2011) Joseph Della Rocca et al.   ACCOUNTS OF CHEMICAL RESEARCH

Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture

(2011) Youn-Sang Bae et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Metal–Organic Frameworks for Separations

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

The current status of hydrogen storage in metal–organic frameworks—updated

(2011) Julian Sculley et al.   Energy & Environmental Science

Active-Site-Accessible, Porphyrinic Metal−Organic Framework Materials

(2011) Omar K. Farha et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Climate Change and Mitigation

(2010) Kerstin Nibleus et al.   AMBIO

The Many Facets of Adenine: Coordination, Crystal Patterns, and Catalysis§

(2009) Sandeep Verma et al.   ACCOUNTS OF CHEMICAL RESEARCH

Metal-Organic Frameworks: Opportunities for Catalysis

(2009) David Farrusseng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Enantioselective catalysis with homochiral metal–organic frameworks

(2009) Liqing Ma et al.   CHEMICAL SOCIETY REVIEWS

Selective gas adsorption and separation in metal–organic frameworks

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

Unprecedentedly High Selective Adsorption of Gas Mixtures inrhoZeolite-like Metal−Organic Framework: A Molecular Simulation Study

(2009) Ravichandar Babarao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon Capture and Storage: How Green Can Black Be?

(2009) R. S. Haszeldine   SCIENCE

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

(2008) Ravichandar Babarao et al.   LANGMUIR