Computational prediction of high methane storage capacity in V-MOF-74

Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74

(2017) Tim M. Becker et al.   Journal of Physical Chemistry C

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

Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

(2015) Kyuho Lee 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

Thermodynamics of gas adsorption in MOFs usingAb Initiocalculations

(2015) Roberta Poloni et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations

(2014) Jihan Kim 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

High Methane Storage Capacity in Aluminum Metal–Organic Frameworks

(2014) Felipe Gándara et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4

(2013) Kyuho Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Methane Storage in Metal–Organic Frameworks: Current Records, Surprise Findings, and Challenges

(2013) Yang Peng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)

(2013) Stephen J. Geier et al.   Chemical Science

Evaluating metal–organic frameworks for natural gas storage

(2013) Jarad A. Mason et al.   Chemical Science

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

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

Methane storage in metal organic frameworks

(2012) Kristina Konstas et al.   JOURNAL OF MATERIALS CHEMISTRY

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

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

Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites

(2012) E. D. Bloch et al.   SCIENCE

Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?

(2011) Jihan Kim et al.   Journal of Chemical Theory and Computation

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

Multiple Functional Groups of Varying Ratios in Metal-Organic Frameworks

(2010) H. Deng et al.   SCIENCE

Application of metal–organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide

(2009) Pascal D. C. Dietzel et al.   JOURNAL OF MATERIALS CHEMISTRY

Linear-scaling self-consistent implementation of the van der Waals density functional

(2009) Andris Gulans et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS