Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling

Discovery of novel zeolites for natural gas purification through combined material screening and process optimization

(2014) Eric L. First et al.   AICHE JOURNAL

Synthesis of a Specified, Silica Molecular Sieve by Using Computationally Predicted Organic Structure-Directing Agents

(2014) Joel E. Schmidt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane

(2014) Diego A. Gomez-Gualdron et al.   CHEMISTRY OF MATERIALS

Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets

(2014) Peng Bai et al.   CHEMPHYSCHEM

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

Exploring the Limits of Methane Storage and Delivery in Nanoporous Materials

(2014) Diego A. Gómez-Gualdrón 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

A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704

(2013) Peng Bai et al.   FLUID PHASE EQUILIBRIA

TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites

(2013) Peng Bai et al.   Journal of Physical Chemistry C

Large-Scale Screening of Zeolite Structures for CO2 Membrane Separations

(2013) Jihan Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing the Relationship between Silicalite-1 Defects and Polyol Adsorption Properties

(2013) Elizabeth E. Mallon et al.   LANGMUIR

Predictive Framework for Shape-Selective Separations in Three-Dimensional Zeolites and Metal–Organic Frameworks

(2013) Eric L. First et al.   LANGMUIR

Experimental and computational studies on the adsorption of CO2 and N2 on pure silica zeolites

(2013) Trong D. Pham et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Cost-effective CO2 capture based on in silico screening of zeolites and process optimization

(2013) M. M. Faruque Hasan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optimizing nanoporous materials for gas storage

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

Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels

(2013) Z. R. Herm et al.   SCIENCE

Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers

(2012) David Dubbeldam et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Flexibility As an Indicator of Feasibility of Zeolite Frameworks

(2012) Colby J. Dawson et al.   Journal of Physical Chemistry C

Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials

(2012) Taku Watanabe et al.   LANGMUIR

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

(2012) Jihan Kim et al.   LANGMUIR

Adsorption of Water and Ethanol in MFI-Type Zeolites

(2012) Ke Zhang et al.   LANGMUIR

Multicomponent Adsorption of Alcohols onto Silicalite-1 from Aqueous Solution: Isotherms, Structural Analysis, and Assessment of Ideal Adsorbed Solution Theory

(2012) Peng Bai et al.   LANGMUIR

Diffusion of water and ethanol in silicalite crystals synthesized in fluoride media

(2012) Ke Zhang et al.   MICROPOROUS AND MESOPOROUS MATERIALS

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

A database of new zeolite-like materials

(2011) Ramdas Pophale et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anhydrous ethanol: A renewable source of energy

(2010) Santosh Kumar et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Fischer-Tropsch Waxes UpgradingviaHydrocracking and Selective Hydroisomerization

(2009) C. Bouchy et al.   Oil & Gas Science and Technology-Revue d IFP Energies nouvelles

Trends in biotechnological production of fuel ethanol from different feedstocks

(2008) Óscar J. Sánchez et al.   BIORESOURCE TECHNOLOGY