Towards computational design of zeolite catalysts for CO2 reduction

Catalysis for biomass and CO2use through solar energy: opening new scenarios for a sustainable and low-carbon chemical production

(2014) Paola Lanzafame et al.   CHEMICAL SOCIETY REVIEWS

High-throughput computational screening of metal–organic frameworks

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

Optimisation of the Fischer–Tropsch process using zeolites for tail gas separation

(2014) J. Perez-Carbajo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2

(2014) J. Graciani et al.   SCIENCE

Direct synthesis of formic acid from carbon dioxide by hydrogenation in acidic media

(2014) Séverine Moret et al.   Nature Communications

Atomistic molecular dynamics simulations reveal insights into adsorption, packing, and fluxes of molecules with carbon nanotubes

(2014) Matteo Calvaresi et al.   Journal of Materials Chemistry A

Modelling and Prediction of Bacterial Attachment to Polymers

(2013) V. C. Epa et al.   ADVANCED FUNCTIONAL MATERIALS

Evaluating mixture adsorption models using molecular simulation

(2013) Joseph A. Swisher et al.   AICHE JOURNAL

Life-cycle assessment of carbon dioxide capture and utilization: avoiding the pitfalls

(2013) Niklas von der Assen et al.   Energy & Environmental Science

An Integrated Virtual Screening Approach for VEGFR-2 Inhibitors

(2013) Yanmin Zhang et al.   Journal of Chemical Information and Modeling

Large-Scale Quantitative Structure–Property Relationship (QSPR) Analysis of Methane Storage in Metal–Organic Frameworks

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

Insights on the Molecular Mechanisms of Hydrogen Adsorption in Zeolites

(2013) Kathryn S. Deeg et al.   Journal of Physical Chemistry C

Aqueous Solubility Prediction: Do Crystal Lattice Interactions Help?

(2013) Maryam Salahinejad et al.   MOLECULAR PHARMACEUTICS

Optimizing nanoporous materials for gas storage

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

Capture and conversion of CO2 at ambient conditions by a conjugated microporous polymer

(2013) Yong Xie et al.   Nature Communications

Design principles for microporous organic solids from predictive computational screening

(2013) Lauren J. Abbott et al.   Journal of Materials Chemistry A

High-throughput screening of small-molecule adsorption in MOF

(2013) Pieremanuele Canepa et al.   Journal of Materials Chemistry A

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

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

Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

(2012) Tu Le et al.   CHEMICAL REVIEWS

Feasibility of zeolitic imidazolate framework membranes for clean energy applications

(2012) Aaron W. Thornton et al.   Energy & Environmental Science

Structure–property relationships of porous materials for carbon dioxide separation and capture

(2012) Christopher E. Wilmer et al.   Energy & Environmental Science

Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds

(2012) Maryam Salahinejad et al.   Journal of Chemical Information and Modeling

Modelling human embryoid body cell adhesion to a combinatorial library of polymer surfaces

(2012) V. Chandana Epa et al.   JOURNAL OF MATERIALS CHEMISTRY

Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

(2012) Jihan Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2012) Taku Watanabe et al.   LANGMUIR

Modeling Biological Activities of Nanoparticles

(2012) V. Chandana Epa et al.   NANO LETTERS

In silico screening of carbon-capture materials

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

Porous covalent–organic materials: synthesis, clean energy application and design

(2012) Zhonghua Xiang et al.   Journal of Materials Chemistry A

Recent advances in catalytic hydrogenation of carbon dioxide

(2011) Wei Wang et al.   CHEMICAL SOCIETY REVIEWS

An Ideal Absorbed Solution Theory (IAST) Study of Adsorption Equilibria of Binary Mixtures of Methane and Ethane on a Templated Carbon

(2011) Jiahui Chen et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

(2011) Richard Luis Martin et al.   Journal of Chemical Information and Modeling

A Real Adsorbed Solution Theory model for competitive multicomponent liquid adsorption onto granular activated carbon

(2011) A. Erto et al.   MICROPOROUS AND MESOPOROUS 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

Effect of pore structure on Ni catalyst for CO2 reforming of CH4

(2010) Nannan Sun et al.   Energy & Environmental Science

What to Do with CO2

(2010) Edward J. Maginn   Journal of Physical Chemistry Letters

Computational Discovery of New Zeolite-Like Materials

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

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

(2009) Almudena García-Sánchez et al.   Journal of Physical Chemistry C

PKU-9: An Aluminogermanate with a New Three-Dimensional Zeolite Framework Constructed fromCGSLayers andSpiro-5 Units

(2009) Jie Su et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Optimal Self-Pruning Neural Network and Nonlinear Descriptor Selection in QSAR

(2009) Frank R. Burden et al.   Quantitative structure-activity relationships & combinatorial science

Review of solutions to global warming, air pollution, and energy security

(2008) Mark Z. Jacobson   Energy & Environmental Science

A zeolite family with chiral and achiral structures built from the same building layer

(2008) Liqiu Tang et al.   NATURE MATERIALS