Multi-Scale Computer-Aided Design of Covalent Organic Frameworks for CO2 Capture in Wet Flue Gas

Predicting of Covalent Organic Frameworks for Membrane-based Isobutene/1,3-Butadiene Separation: Combining Molecular Simulation and Machine Learning

(2022) Xiaohao Cao et al.   CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Functionalized linker to form high-symmetry adsorption sites in micropore COF for CO2 capture and separation: insight from GCMC simulations

(2022) Huili Xin et al.   JOURNAL OF MATERIALS SCIENCE

Combining Machine Learning and Molecular Simulations to Unlock Gas Separation Potentials of MOF Membranes and MOF/Polymer MMMs

(2022) Hilal Daglar et al.   ACS Applied Materials & Interfaces

Machine Learning Meets with Metal Organic Frameworks for Gas Storage and Separation

(2021) Cigdem Altintas et al.   Journal of Chemical Information and Modeling

Accelerating the Selection of Covalent Organic Frameworks with Automated Machine Learning

(2021) Peisong Yang et al.   ACS Omega

Rapid Screening of Metal–Organic Frameworks for Propane/Propylene Separation by Synergizing Molecular Simulation and Machine Learning

(2021) Hongjian Tang et al.   ACS Applied Materials & Interfaces

Evaluation of Schiff-Base Covalent Organic Frameworks for CO2 Capture: Structure–Performance Relationships, Stability, and Performance under Wet Conditions

(2021) Yuxiang Wang et al.   ACS Sustainable Chemistry & Engineering

A Universal Machine Learning Algorithm for Large-Scale Screening of Materials

(2020) George S. Fanourgakis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Machine Learning-Driven Insights into Defects of Zirconium Metal–Organic Frameworks for Enhanced Ethane–Ethylene Separation

(2020) Ying Wu et al.   CHEMISTRY OF MATERIALS

CatBoost: A new approach for estimating daily reference crop evapotranspiration in arid and semi-arid regions of Northern China

(2020) Yixiao Zhang et al.   JOURNAL OF HYDROLOGY

Review of post-combustion carbon dioxide capture technologies using activated carbon

(2019) Alivia Mukherjee et al.   JOURNAL OF ENVIRONMENTAL SCIENCES

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

(2019) Peter G. Boyd et al.   NATURE

Carbon capture and storage (CCS): the way forward

(2018) Mai Bui et al.   Energy & Environmental Science

Role of Pore Chemistry and Topology in the CO2 Capture Capabilities of MOFs: From Molecular Simulation to Machine Learning

(2018) Ryther Anderson et al.   CHEMISTRY OF MATERIALS

Understanding Water Adsorption and the Impact on CO2 Capture in Chemically Stable Covalent Organic Frameworks

(2018) Yuxin Ge et al.   Journal of Physical Chemistry C

Materials genomics methods for high-throughput construction of COFs and targeted synthesis

(2018) Youshi Lan et al.   Nature Communications

Screening and Design of Covalent Organic Framework Membranes for CO2/CH4 Separation

(2018) Tongan Yan et al.   ACS Sustainable Chemistry & Engineering

Applications of fly ash for CO2 capture, utilization, and storage

(2018) Abdallah Dindi et al.   Journal of CO2 Utilization

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

(2017) Daniele Ongari et al.   LANGMUIR

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

Water adsorption in metal-organic frameworks with open-metal sites

(2014) Xuan Peng et al.   AICHE JOURNAL

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

Revealing the structure–property relationship of covalent organic frameworks for CO2 capture from postcombustion gas: a multi-scale computational study

(2014) Minman Tong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations

(2013) Qingyuan Yang et al.   CHEMICAL REVIEWS

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

Review of recent advances in carbon dioxide separation and capture

(2013) Saeed Danaei Kenarsari et al.   RSC Advances

Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal–Organic Framework mmen-Mg2(dobpdc)

(2012) Thomas M. McDonald et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon Dioxide Capture in Metal–Organic Frameworks

(2011) Kenji Sumida et al.   CHEMICAL REVIEWS

Progress in adsorption-based CO2capture by metal–organic frameworks

(2011) Jian Liu et al.   CHEMICAL SOCIETY REVIEWS

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

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

Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration

(2010) Christopher E. Wilmer et al.   CHEMICAL ENGINEERING JOURNAL

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Amine Scrubbing for CO2 Capture

(2009) G. T. Rochelle   SCIENCE