Classical density functional theory for methane adsorption in metal-organic framework materials

Molecular density functional theory for multiscale modeling of hydration free energy

(2015) Jia Fu et al.   CHEMICAL ENGINEERING SCIENCE

Density Functional Methods for Fast Screening of Metal–Organic Frameworks for Hydrogen Storage

(2015) Jia Fu et al.   Journal of Physical Chemistry C

Physical adsorption of gases: the case for absolute adsorption as the basis for thermodynamic analysis

(2014) Alan L. Myers et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2and NOxfrom flue gases

(2014) Weizhen Sun et al.   AICHE JOURNAL

High-throughput computational screening of metal–organic frameworks

(2014) Yamil J. Colón et al.   CHEMICAL SOCIETY REVIEWS

AuToGraFS: Automatic Topological Generator for Framework Structures

(2014) Matthew A. Addicoat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations

(2013) Qingyuan Yang et al.   CHEMICAL REVIEWS

Excess-Entropy Scaling for Gas Diffusivity in Nanoporous Materials

(2013) Yu Liu et al.   LANGMUIR

Tests of excess entropy scaling laws for diffusion of methane in silica nanopores

(2012) Peng He et al.   CHEMICAL PHYSICS LETTERS

Large-scale computational screening of metal-organic frameworks for CH4/H2 separation

(2011) Dong Wu et al.   AICHE JOURNAL

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks

(2011) Rachel B. Getman et al.   CHEMICAL REVIEWS

Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: from zeolites, metal–organic frameworks to protein crystals

(2011) Jianwen Jiang et al.   CHEMICAL SOCIETY REVIEWS

New Horizons for the Physical Chemistry of Nanoporous Materials

(2011) Randall Q. Snurr   Journal of Physical Chemistry Letters

Computational structure characterisation tools in application to ordered and disordered porous materials

(2011) Lev Sarkisov et al.   MOLECULAR SIMULATION

A novel weighted density functional theory for adsorption, fluid-solid interfacial tension, and disjoining properties of simple liquid films on planar solid surfaces

(2009) Yang-Xin Yu   JOURNAL OF CHEMICAL PHYSICS

Development of a Density Functional Theory in Three-Dimensional Nanoconfined Space: H2Storage in Metal−Organic Frameworks

(2009) Yu Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials

(2008) Seda Keskin et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH