Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture

The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles

(2015) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Analysis of the CO2–H2O Chemisorption in Lithium Silicates at Low Temperatures (30–80 °C)

(2015) Brenda Alcántar-Vázquez et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Evaluating different classes of porous materials for carbon capture

(2014) Johanna M. Huck et al.   Energy & Environmental Science

Reversible CO2 Absorption by the 6H Perovskite Ba4Sb2O9

(2013) Matthew T. Dunstan et al.   CHEMISTRY OF MATERIALS

CaO-Based CO2Sorbents: From Fundamentals to the Development of New, Highly Effective Materials

(2013) Agnieszka M. Kierzkowska et al.   ChemSusChem

Carbon capture and storage update

(2013) Matthew E. Boot-Handford et al.   Energy & Environmental Science

Structural and electronic properties of Li8ZrO6 and its CO2 capture capabilities: an ab initio thermodynamic approach

(2013) Yuhua Duan   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CO2 capture properties of lithium silicates with different ratios of Li2O/SiO2: an ab initio thermodynamic and experimental approach

(2013) Yuhua Duan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Approaching chemical accuracy with density functional calculations: Diatomic energy corrections

(2013) Scott Grindy et al.   PHYSICAL REVIEW B

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

High CO2 Chemisorption in α-Li5AlO4 at Low Temperatures (30–80 °C): Effect of the Water Vapor Addition

(2012) Tatiana L. Ávalos-Rendón et al.   ENERGY & FUELS

CO2 Chemisorption and Cyclability Analyses of Lithium Aluminate Polymorphs (α- and β-Li5AlO4)

(2012) Tatiana Ávalos-Rendón et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Energy penalty reduction in the calcium looping cycle

(2012) Ana Martínez et al.   International Journal of Greenhouse Gas Control

In silico screening of carbon-capture materials

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

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

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

Factors affecting the direct mineralization of CO2 with olivine

(2011) Soonchul Kwon et al.   JOURNAL OF ENVIRONMENTAL SCIENCES

Screening Metal–Organic Frameworks by Analysis of Transient Breakthrough of Gas Mixtures in a Fixed Bed Adsorber

(2011) Rajamani Krishna et al.   Journal of Physical Chemistry C

Electronic structural and electrochemical properties of lithium zirconates and their capabilities of CO2 capture: A first-principles density-functional theory and phonon dynamics approach

(2011) Yuhua Duan   Journal of Renewable and Sustainable Energy

In silico screening of metal–organic frameworks in separation applications

(2011) Rajamani Krishna et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Carbon Dioxide Capture: Prospects for New Materials

(2010) Deanna M. D'Alessandro et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

(2010) Shyue Ping Ong et al.   ELECTROCHEMISTRY COMMUNICATIONS

CO2 capture by solid adsorbents and their applications: current status and new trends

(2010) Qiang Wang et al.   Energy & Environmental Science

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Exergy analysis as a tool for the integration of very complex energy systems: The case of carbonation/calcination CO2 systems in existing coal power plants

(2010) Luis M. Romeo et al.   International Journal of Greenhouse Gas Control

CO2 capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study

(2010) Yuhua Duan et al.   JOURNAL OF CHEMICAL PHYSICS

CO2 capture properties of M–C–O–H (M=Li, Na, K) systems: A combined density functional theory and lattice phonon dynamics study

(2010) Yuhua Duan et al.   JOURNAL OF SOLID STATE CHEMISTRY

The rate and extent of uptake of CO 2 by a synthetic, CaO-containing sorbent

(2009) J.S. Dennis et al.   CHEMICAL ENGINEERING SCIENCE

Thermochemical Capture of Carbon Dioxide on Lithium Aluminates (LiAlO2and Li5AlO4): A New Option for the CO2Absorption

(2009) Tatiana Ávalos-Rendón et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach

(2009) A. Özgür Yazaydın et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

State-of-the-art Adsorption and Membrane Separation Processes for Carbon Dioxide Production from Carbon Dioxide Emitting Industries

(2009) Armin D. Ebner et al.   SEPARATION SCIENCE AND TECHNOLOGY

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

(2008) Shyue Ping Ong et al.   CHEMISTRY OF MATERIALS

Solid Looping Cycles:  A New Technology for Coal Conversion

(2008) Edward J. Anthony   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2Capture

(2008) Rahul Banerjee et al.   SCIENCE

Hybrid porous solids: past, present, future

(2007) Gérard Férey   CHEMICAL SOCIETY REVIEWS

Surface regeneration of sulfur-poisoned Ni surfaces under SOFC operation conditions predicted by first-principles-based thermodynamic calculations

(2007) Jeng-Han Wang et al.   JOURNAL OF POWER SOURCES