Computational Screening of MOFs and Zeolites for Direct Air Capture of Carbon Dioxide under Humid Conditions

Quantifying Impact of Intrinsic Flexibility on Molecular Adsorption in Zeolites

(2021) Alan S. S. Daou et al.   Journal of Physical Chemistry C

Interpretable Machine Learning-Based Predictions of Methane Uptake Isotherms in Metal–Organic Frameworks

(2021) Rishi Gurnani et al.   CHEMISTRY OF MATERIALS

A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy

(2021) John M. Findley et al.   Journal of Physical Chemistry C

Prediction of MOF performance in Vacuum-Swing Adsorption systems for post-combustion CO2 capture based on integrated molecular simulation, process optimizations, and machine learning models.

(2020) Thomas Burns et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals

(2020) Farhad Gharagheizi et al.   Journal of Physical Chemistry C

Database of open-framework aluminophosphate structures

(2020) Chuting Zheng et al.   Scientific Data

A Database of Porous Rigid Amorphous Materials

(2020) Raghuram Thyagarajan et al.   CHEMISTRY OF MATERIALS

Robust Machine Learning Models for Predicting High CO2 Working Capacity and CO2/H2 Selectivity of Gas Adsorption in Metal Organic Frameworks for Pre-Combustion Carbon Capture

(2019) Hana Dureckova et al.   Journal of Physical Chemistry C

Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field

(2019) Ross J. Verploegh et al.   Journal of Physical Chemistry C

Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage

(2019) N. Scott Bobbitt et al.   MOLECULAR SIMULATION

Effect of intrinsic flexibility on adsorption properties of metal-organic frameworks at dilute and non-dilute loadings

(2019) Mayank Agrawal et al.   ACS Applied Materials & Interfaces

A Robust Machine Learning Algorithm for the Prediction of Methane Adsorption in Nanoporous Materials

(2019) George S. Fanourgakis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Significant Temperature Dependence of the Isosteric Heats of Adsorption of Gases in Zeolites Demonstrated by Experiments and Molecular Simulations

(2019) Alexander Steven Hyla et al.   Journal of Physical Chemistry C

Sorbents for Direct Capture of CO2 from Ambient Air

(2019) Xiaoyang Shi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Amine-Grafted Silica Gels for CO2 Capture Including Direct Air Capture

(2019) John-Timothy Anyanwu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

Preferential Adsorption of CO2 in an Ultramicroporous MOF with Cavities Lined by Basic Groups and Open-Metal Sites

(2018) Shyamapada Nandi et al.   INORGANIC CHEMISTRY

First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites

(2018) Hanjun Fang et al.   Journal of Physical Chemistry C

A promising metal–organic framework (MOF), MIL-96(Al), for CO2 separation under humid conditions

(2018) Virginie Benoit et al.   Journal of Materials Chemistry A

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

(2017) Matthew Witman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Establishing upper bounds on CO2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks

(2017) Jongwoo Park et al.   Journal of Materials Chemistry A

Identification of High-CO2-Capacity Cationic Zeolites by Accurate Computational Screening

(2016) Hanjun Fang et al.   CHEMISTRY OF MATERIALS

A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks

(2016) Dalar Nazarian et al.   CHEMISTRY OF MATERIALS

Direct Air Capture of CO2 Using Amine Functionalized MIL-101(Cr)

(2016) Lalit A. Darunte et al.   ACS Sustainable Chemistry & Engineering

Porous Materials and the Age of Gas

(2015) Susumu Kitagawa   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Direct Air Capture of CO2by Physisorbent Materials

(2015) Amrit Kumar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations

(2015) Ross J. Verploegh 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

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

Evaluating different classes of porous materials for carbon capture

(2014) Johanna M. Huck et al.   Energy & Environmental Science

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks

(2014) Li-Chiang Lin et al.   Journal of Chemical Theory and Computation

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

Important Roles of Enthalpic and Entropic Contributions to CO2 Capture from Simulated Flue Gas and Ambient Air Using Mesoporous Silica Grafted Amines

(2014) Mustafa A. Alkhabbaz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2014) Osama Shekhah et al.   Nature Communications

Direct CO2 capture from ambient air using K2CO3/Al2O3 composite sorbent

(2013) Janna V. Veselovskaya et al.   International Journal of Greenhouse Gas Control

Prediction of Water Adsorption in Copper-Based Metal–Organic Frameworks Using Force Fields Derived from Dispersion-Corrected DFT Calculations

(2013) Ji Zang et al.   Journal of Physical Chemistry C

TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites

(2013) Peng Bai et al.   Journal of Physical Chemistry C

Molecular-level Insight into Unusual Low Pressure CO2 Affinity in Pillared Metal–Organic Frameworks

(2013) Nicholas C. Burtch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Global carbon dioxide levels near worrisome milestone

(2013) Richard Monastersky   NATURE

First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites

(2013) Hanjun Fang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Recent developments in first-principles force fields for molecules in nanoporous materials

(2013) Hanjun Fang et al.   Journal of Materials Chemistry A

Adsorbents for the post-combustion capture of CO2 using rapid temperature swing or vacuum swing adsorption

(2012) Niklas Hedin et al.   APPLIED ENERGY

Role of Amine Structure on Carbon Dioxide Adsorption from Ultradilute Gas Streams such as Ambient Air

(2012) Stephanie A. Didas et al.   ChemSusChem

Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations

(2012) Hanjun Fang et al.   Journal of Physical Chemistry C

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

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

(2012) Jihan Kim et al.   LANGMUIR

Ab initio carbon capture in open-site metal–organic frameworks

(2012) Allison L. Dzubak et al.   Nature Chemistry

Amine-Tethered Solid Adsorbents Coupling High Adsorption Capacity and Regenerability for CO2 Capture From Ambient Air

(2011) Sunho Choi et al.   ChemSusChem

Toward the Second Commitment Period of the Kyoto Protocol

(2011) A. J. Weaver   SCIENCE

Computational screening of metal-organic frameworks for xenon/krypton separation

(2010) Patrick Ryan et al.   AICHE JOURNAL

Aluminophosphates for CO2 Separation

(2010) Qingling Liu et al.   ChemSusChem

Zeolitic Imidazolate Frameworks as H2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation

(2010) Sang Soo Han et al.   Journal of Physical Chemistry C

Advances in principal factors influencing carbon dioxide adsorption on zeolites

(2008) Danielle Bonenfant et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS