Multi-scale computational screening to accelerate discovery of IL/COF composites for CO2/N2 separation

Doubling CO2/N2 separation performance of CuBTC by incorporation of 1-n-ethyl-3-methylimidazolium diethyl phosphate

(2021) Muhammad Zeeshan et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Porphyrin- and porphyrinoid-based covalent organic frameworks (COFs): From design, synthesis to applications

(2021) Minghui Chen et al.   COORDINATION CHEMISTRY REVIEWS

A Rising Star from Two Worlds: Collaboration of COFs and ILs

(2021) You Zhang et al.   ADVANCED FUNCTIONAL MATERIALS

Performance-Based Screening of Porous Materials for Carbon Capture

(2021) Amir H. Farmahini et al.   CHEMICAL REVIEWS

Assessing CH4/N2 separation potential of MOFs, COFs, IL/MOF, MOF/Polymer, and COF/Polymer composites

(2021) Hasan Can Gulbalkan et al.   CHEMICAL ENGINEERING JOURNAL

CO2 separation from flue gas mixture using [BMIM][BF4]/MOF composites: Linking high-throughput computational screening with experiments

(2020) H. Mert Polat et al.   CHEMICAL ENGINEERING JOURNAL

MOF-Based Membranes for Gas Separations

(2020) Qihui Qian et al.   CHEMICAL REVIEWS

Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO2/H2 Separation

(2020) Gokhan Onder Aksu et al.   Journal of Physical Chemistry C

Effect of Ionic Liquid Impregnation in Highly Water-Stable Metal–Organic Frameworks, Covalent Organic Frameworks, and Carbon-Based Adsorbents for Post-combustion Flue Gas Treatment

(2019) Manish Maurya et al.   ENERGY & FUELS

A review on emerging organic-containing microporous material membranes for carbon capture and separation

(2019) Nicholaus Prasetya et al.   CHEMICAL ENGINEERING JOURNAL

Unlocking CO2 separation performance of ionic liquid/CuBTC composites: Combining experiments with molecular simulations

(2019) H. Mert Polat et al.   CHEMICAL ENGINEERING JOURNAL

Organic template-free synthesis of high-quality CHA type zeolite membranes for carbon dioxide separation

(2018) Eunhee Jang et al.   JOURNAL OF MEMBRANE SCIENCE

Fast, Ambient Temperature and Pressure Ionothermal Synthesis of Three-Dimensional Covalent Organic Frameworks

(2018) Xinyu Guan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Role of Ionic Liquid [EMIM]+[SCN]− in the Adsorption and Diffusion of Gases in Metal–Organic Frameworks

(2018) Jose Manuel Vicent-Luna et al.   ACS Applied Materials & Interfaces

Semi-interpenetrating polymer network membranes based on a self-crosslinkable comb copolymer for CO2 capture

(2018) Na Un Kim et al.   CHEMICAL ENGINEERING JOURNAL

Efficient removal of benzene from cyclohexane-benzene mixtures using deep eutectic solvents – COSMO-RS screening and experimental validation

(2017) Zulhaziman Salleh et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Sorption and Diffusion of CO 2 /N 2 in gas mixture in thermally-rearranged polymeric membranes: A molecular investigation

(2017) Carmen Rizzuto et al.   JOURNAL OF MEMBRANE SCIENCE

Improving Gas Separation Performance of ZIF-8 by [BMIM][BF4] Incorporation: Interactions and Their Consequences on Performance

(2017) Burak Koyuturk et al.   Journal of Physical Chemistry C

Covalent Organic Frameworks for CO2Capture

(2016) Yongfei Zeng et al.   ADVANCED MATERIALS

Effects of ionic liquid dispersion in metal-organic frameworks and covalent organic frameworks on CO2 capture: A computational study

(2016) Wenjuan Xue et al.   CHEMICAL ENGINEERING SCIENCE

Molecular Interactions of a Cu-Based Metal–Organic Framework with a Confined Imidazolium-Based Ionic Liquid: A Combined Density Functional Theory and Experimental Vibrational Spectroscopy Study

(2016) Nilesh R. Dhumal et al.   Journal of Physical Chemistry C

Storage and Separation of Carbon Dioxide and Methane in Hydrated Covalent Organic Frameworks

(2016) J. M. Vicent-Luna et al.   Journal of Physical Chemistry C

Tuning the Gas Separation Performance of CuBTC by Ionic Liquid Incorporation

(2016) Kutay B. Sezginel et al.   LANGMUIR

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

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

Identifying Highly Selective Metal Organic Frameworks for CH4/H2 Separations Using Computational Tools

(2015) Yasemin Basdogan et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Ionic Liquid/Metal–Organic Framework Composites for H2S Removal from Natural Gas: A Computational Exploration

(2015) Zhengjie Li 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

Construction and Characterization of Structure Models of Crystalline Porous Polymers

(2014) Richard Luis Martin et al.   CRYSTAL GROWTH & DESIGN

Ab initiostudy of the π-π interactions between CO2and benzene, pyridine, and pyrrole

(2013) Long Chen et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Ionic Liquid Membranes Supported by Hydrophobic and Hydrophilic Metal–Organic Frameworks for CO2 Capture

(2013) Krishna M. Gupta et al.   Journal of Physical Chemistry C

Effect of Room-Temperature Ionic Liquids on CO2 Separation by a Cu-BTC Metal–Organic Framework

(2013) José Manuel Vicent-Luna et al.   Journal of Physical Chemistry C

An online parameter and property database for the TraPPE force field

(2013) Becky L. Eggimann et al.   MOLECULAR SIMULATION

Covalent organic frameworks (COFs): from design to applications

(2012) San-Yuan Ding et al.   CHEMICAL SOCIETY REVIEWS

Progress and trends in CO2 capture/separation technologies: A review

(2012) Monoj Kumar Mondal et al.   ENERGY

An Overview of Mutual Solubility of Ionic Liquids and Water Predicted by COSMO-RS

(2012) Teng Zhou et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

State-of-the-Art of CO2 Capture with Ionic Liquids

(2012) Mahinder Ramdin et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Metal–organic framework supported ionic liquid membranes for CO2 capture: anion effects

(2012) Krishna M. Gupta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gas solubilities in room temperature ionic liquids – Correlation between RTiL-molar mass and Henry's law constant

(2011) Jessica Blath et al.   CHEMICAL ENGINEERING JOURNAL

Screening Metal–Organic Framework-Based Mixed-Matrix Membranes for CO2/CH4Separations

(2011) Ilknur Erucar et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH4/H2 and CO2/CH4 Mixtures in ZIFs

(2011) Jinchen Liu 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

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

High-Flux SAPO-34 Membrane for CO2/N2Separation

(2010) Shiguang Li et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Thermophysical Properties of Pure Ionic Liquids: Review of Present Situation

(2010) Santiago Aparicio et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

Ionic Liquids for CO2 Capture and Emission Reduction

(2010) Joan F. Brennecke et al.   Journal of Physical Chemistry Letters

Evaluation of Gas Solubility Prediction in Ionic Liquids using COSMOthermX

(2009) Norfaizah Ab Manan et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

The upper bound revisited

(2008) Lloyd M. Robeson   JOURNAL OF MEMBRANE SCIENCE

Expansion of the σ-hole concept

(2008) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

Synthesis of FAU-type zeolite membrane: An original in situ process focusing on the rheological control of gel-like precursor species

(2008) Florent Guillou et al.   MICROPOROUS AND MESOPOROUS MATERIALS