First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

Energetic evaluation of swing adsorption processes for CO 2 capture in selected MOFs and zeolites: Effect of impurities

(2018) Daniel Bahamon et al.   CHEMICAL ENGINEERING JOURNAL

Understanding the Reactive Adsorption of H2 S and CO2 in Sodium-Exchanged Zeolites

(2018) Evgenii O. Fetisov et al.   CHEMPHYSCHEM

Computational development of the nanoporous materials genome

(2017) Peter G. Boyd et al.   Nature Reviews Materials

The chemistry of metal–organic frameworks for CO2 capture, regeneration and conversion

(2017) Christopher A. Trickett et al.   Nature Reviews Materials

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

(2016) Rocio Mercado et al.   Journal of Physical Chemistry C

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks

(2016) Arpan Kundu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Competitive Coadsorption of CO2 with H2O, NH3, SO2, NO, NO2, N2, O2, and CH4 in M-MOF-74 (M = Mg, Co, Ni): The Role of Hydrogen Bonding

(2015) Kui Tan et al.   CHEMISTRY OF MATERIALS

Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

(2015) Emmanuel Haldoupis et al.   Journal of Physical Chemistry C

Application of a High-Throughput Analyzer in Evaluating Solid Adsorbents for Post-Combustion Carbon Capture via Multicomponent Adsorption of CO2, N2, and H2O

(2015) Jarad A. Mason et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2014) Xuan Peng et al.   AICHE JOURNAL

Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms

(2014) A. N. Rudenko et al.   Journal of Physical Chemistry C

Water Adsorption in Porous Metal–Organic Frameworks and Related Materials

(2014) Hiroyasu Furukawa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

(2014) Wendy L. Queen et al.   Chemical Science

Adsorption Deformation and Structural Transitions in Metal–Organic Frameworks: From the Unit Cell to the Crystal

(2013) François-Xavier Coudert et al.   Journal of Physical Chemistry Letters

Molecular Simulation Study of the Competitive Adsorption of H2O and CO2 in Zeolite 13X

(2013) Lennart Joos et al.   LANGMUIR

Effect of Water Adsorption on Retention of Structure and Surface Area of Metal–Organic Frameworks

(2012) Paul M. Schoenecker et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

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

Evaluating metal–organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption

(2011) Jarad A. Mason et al.   Energy & Environmental Science

CO2capture and conversion using Mg-MOF-74 prepared by a sonochemical method

(2011) Da-Ae Yang et al.   Energy & Environmental Science

Opening the Gate: Framework Flexibility in ZIF-8 Explored by Experiments and Simulations

(2011) D. Fairen-Jimenez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

MOF-74 building unit has a direct impact on toxic gas adsorption

(2010) T. Grant Glover et al.   CHEMICAL ENGINEERING SCIENCE

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

Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74

(2010) L. Valenzano et al.   Journal of Physical Chemistry C

Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases†

(2009) Kelly E. Anderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring the Formation of Multiple Layer Hydrates for a Complex Pharmaceutical Compound

(2009) Xin S. Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY B