Isotherm parameter library and evaluation software for CO2 capture adsorbents

Generalized, Adsorbent-Agnostic, Artificial Neural Network Framework for Rapid Simulation, Optimization, and Adsorbent Screening of Adsorption Processes

(2020) Kasturi Nagesh Pai et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

110th Anniversary: Surrogate Models Based on Artificial Neural Networks To Simulate and Optimize Pressure Swing Adsorption Cycles for CO2 Capture

(2019) Karson T. Leperi et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

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

User-friendly graphical user interface software for ideal adsorbed solution theory calculations

(2017) Sangwon Lee et al.   KOREAN JOURNAL OF CHEMICAL ENGINEERING

Confinement of alcohols to enhance CO2 capture in MIL-53(Al)

(2017) Gerardo A. González-Martínez et al.   RSC Advances

Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage

(2016) Diego A. Gómez-Gualdrón et al.   Energy & Environmental Science

Model-Based Approach for the Evaluation of Materials and Processes for Post-Combustion Carbon Dioxide Capture from Flue Gas by PSA/VSA Processes

(2016) George N. Nikolaidis et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Materials design by evolutionary optimization of functional groups in metal-organic frameworks

(2016) S. P. Collins et al.   Science Advances

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

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

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

(2015) Cory M. Simon et al.   CHEMISTRY OF MATERIALS

The materials genome in action: identifying the performance limits for methane storage

(2015) Cory M. Simon et al.   Energy & Environmental Science

CO2 Sorption Performance of Composite Polymer/Aminosilica Hollow Fiber Sorbents: An Experimental and Modeling Study

(2015) Yanfang Fan et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks

(2014) Yi Bao et al.   Journal of Physical Chemistry C

Exploring the Limits of Methane Storage and Delivery in Nanoporous Materials

(2014) Diego A. Gómez-Gualdrón et al.   Journal of Physical Chemistry C

Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs

(2013) Jacob Goldsmith et al.   CHEMISTRY OF MATERIALS

Molecular Simulation Studies of CO2 Adsorption by Carbon Model Compounds for Carbon Capture and Sequestration Applications

(2012) Yangyang Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Identification of Metal–Organic Framework Materials for Adsorption Separation of Rare Gases: Applicability of Ideal Adsorbed Solution Theory (IAST) and Effects of Inaccessible Framework Regions

(2012) Timothy Van Heest et al.   Journal of Physical Chemistry C

An Extended Charge Equilibration Method

(2012) Christopher E. Wilmer et al.   Journal of Physical Chemistry Letters

Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

(2012) Jihan Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

In silico screening of carbon-capture materials

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

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

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

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

CO2Adsorption-Based Separation by Metal Organic Framework (Cu-BTC) versus Zeolite (13X)

(2009) Zhijian Liang et al.   ENERGY & FUELS

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

(2009) Almudena García-Sánchez et al.   Journal of Physical Chemistry C

Control of Pore Size and Functionality in Isoreticular Zeolitic Imidazolate Frameworks and their Carbon Dioxide Selective Capture Properties

(2009) Rahul Banerjee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions

(2008) T. J. H. Vlugt et al.   Journal of Chemical Theory and Computation