Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites

Machine Learning Using Combined Structural and Chemical Descriptors for Prediction of Methane Adsorption Performance of Metal Organic Frameworks (MOFs)

(2017) Maryam Pardakhti et al.   ACS Combinatorial Science

High-Throughput Screening of Metal–Organic Frameworks for Hydrogen Storage at Cryogenic Temperature

(2016) N. Scott Bobbitt et al.   Journal of Physical Chemistry C

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

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

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

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Simulation and modelling of MOFs for hydrogen storage

(2015) Yasemin Basdogan et al.   CRYSTENGCOMM

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

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

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

High-throughput computational screening of metal–organic frameworks

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

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

High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature

(2014) Yamil J. Colón et al.   Journal of Physical Chemistry C

In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

(2014) Richard L. Martin et al.   Journal of Physical Chemistry C

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

(2014) Richard L. Martin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2013) Jacob Goldsmith et al.   CHEMISTRY OF MATERIALS

Atomic Property Weighted Radial Distribution Functions Descriptors of Metal–Organic Frameworks for the Prediction of Gas Uptake Capacity

(2013) Michael Fernandez et al.   Journal of Physical Chemistry C

Optimizing nanoporous materials for gas storage

(2013) Cory M. Simon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

In silico screening of carbon-capture materials

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

High-Throughput Screening of Metal–Organic Frameworks for CO2 Separation

(2012) Sangil Han et al.   ACS Combinatorial Science

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

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

Materials for Hydrogen Storage: Past, Present, and Future

(2011) Puru Jena   Journal of Physical Chemistry Letters

Large-scale screening of hypothetical metal–organic frameworks

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

Crystallography Open Database – an open-access collection of crystal structures

(2009) Saulius Gražulis et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Computational Discovery of New Zeolite-Like Materials

(2009) Michael W. Deem et al.   Journal of Physical Chemistry C