David S. Sholl

(514b) Using First Principles Methods to Accelerate Materials Discovery for Hydrogen Production and Storage

2006 Annual Meeting

(383a) Chiral Adsorption on Cu Surfaces

2006 Annual Meeting

2006 Annual Meeting

(285c) Small Pore Zeolites as Materials for Gas Separation Membranes

2006 Annual Meeting

(359d) Accelerating Materials Discovery Using Atomically Detailed Modeling

(455a) Density Functional Theory Calculations Of Adsorption Of Chiral Modifiers On Pd(111)

2007 Annual Meeting

(593g) Screening Of Nanoporous Membranes For CO2 Separations Using Atomically-Detailed Simulations

Joanna James

2007 Annual Meeting

2007 Annual Meeting

(362c) First-Principles Approaches to Screening Multicomponent Metal Alloys for Hydrogen Purification Membranes

(203b) Stability Analysis Of Doped Materials For Reversible Storage In Destabilized Metal Hydrides

Chen Ling

2007 Annual Meeting

Sudhakar V. Alapati

(472f) Using First-Principles Calculations and Cluster Expansions to Model Hydrogen Diffusion in Metal Alloys

2007 Annual Meeting

(302f) The Predictive Power Of Atomically-Detailed Simulations

2007 Annual Meeting

2007 Annual Meeting

(632e) Density Functional Theory Characterization of Zinc Orthotitanate Sorbents for Hydrogen Sulfide Dissociation

2007 Annual Meeting

(472b) Prediction of Thermodynamics and Surface Reactions of Complex Metal Hydrides

2007 Annual Meeting

(477d) Using Quantitative Modeling of Molecular Transport to Accelerate Development of Membranes for Gas Separations

(732e) Step Decoration for Improving Enantioselectivity of Chiral Metal Surfaces

2008 Annual Meeting

Jeong Woo Han

(472b) Screening of Metal Organic Framework Based Membranes for Carbon Dioxide Separations Using Atomically Detailed Simulations

2008 Annual Meeting

Seda Keskin

(701a) Prediction of H2 Permeance through Pd-Based Binary and Pdcu-Based Ternary Alloys Via Ab-Initio Calculations

2008 Annual Meeting

Chen Ling

(88a) Predictions of H Isotope Separation Using Crystalline and Amorphous Membranes: A Computational Approach

2008 Annual Meeting

Shiqiang Hao

Chen Ling

(323d) Self-Diffusion of Alcohols and Water/alcohol Mixtures In Single-Walled Aluminosilicate Nanotubes

2008 Annual Meeting

2008 Annual Meeting

(600g) Predicting Metal Hydride Reactions from First Principles

Anant Kulkarni

(490g) Computational Investigation of Window Size Effects on Gas Transport In High Silica 8-Ring Zeolites

2008 Annual Meeting

2008 Annual Meeting

(490h) Molecular Simulation of CO2 and CO2/CH4 Mixture Adsorption and Diffusion In Metal-Organic Frameworks

2008 Annual Meeting

(657e) Extending First-Principles Calculations of Complex Metal Hydrides to Predict Impurity Gases During Hydrogen Evolution

Mark D. Allendorf

(506a) Assessment of Metal Organic Framework Membranes for Carbon Dioxide Separations Using Atomically Detailed Simulations

2009 Annual Meeting

Seda Keskin

(665b) Computational Study of Small Molecules with the Open Metal Sites in Cu-BTC and CPO-Ni-27

2009 Annual Meeting

Taku Watanabe

(594f) First Principles Study of Dehydrogenation Reaction Intermediates of Complex Metal Borbohydrides

2009 Annual Meeting

2009 Annual Meeting

(591c) Computational Evaluation of Separations with Single-Walled Aluminosilicate Nanotubes

2009 Annual Meeting

(681e) Pure-Silica Zeolite MFI Crystals with Organic-Modified Interiors

(451f) Improved Methods for Assigning Point Charges, Bond Orders, and Magnetic Moments In Complex Materials

Sankar Nair

2011 Annual Meeting

Thomas A. Manz

(318a) Accurate Treatment of Electrostatics During Molecular Simulations In Nanoporous Crystals without Assigning Point Charges to Framework Atoms: Application In Material Selection for Flue Gas Separation

2011 Annual Meeting

Taku Watanabe

(613d) Engineering Amine-Based Solid Adsorbents for Carbon Capture From Dilute CO2 Streams

2011 Annual Meeting

2011 Annual Meeting

(386d) Influence of Pt Addition On the Performance of Pd-Au Hydrogen Separation Membranes

(734g) Modeling Adsorption Processes for Direct Capture of CO2 From Ambient Air

2011 Annual Meeting

(633f) Effect of Amine Structure On CO2 Adsorption From Ultra-Dilute Gas Streams Such As Ambient Air

Stephanie A. Didas

Christopher W. Jones

2011 Annual Meeting

Christopher W. Jones

Stephanie A. Didas

(241e) Efficient Calculation of Diffusion Limitations In Nanoporous Materials: A Tool for Identifying Materials for Kinetic Separations

2011 Annual Meeting

Emmanuel Haldoupis

(190ap) Computational Screening of Metal-Organic Frameworks: Application for Flue Gas Separation

Sankar Nair

2011 Annual Meeting

Taku Watanabe

(56a) Experimental and Computational Probing of the Transition States to Surface Reactions

2011 Annual Meeting

Andrew J. Gellman

(192e) Transport of CO2 and N2 through Single-Walled Carbon Nanotube Membranes

Xin Li

2005 Annual Meeting

Anastasios Skoulidas

(139c) Molecular Modeling Study of Adsorption and Diffusion of Mixed Gases in Cubtc Metal Organic Framework

2005 Annual Meeting

2008 Spring Meeting & 4th Global Congress on Process Safety

(111c) Using Thermodynamic Properties from First-Principles Calculations to Accelerate the Search for Metal Hydride-Based Hydrogen Storage Materials

2008 Spring Meeting & 4th Global Congress on Process Safety

(231a) Modeling of Composite Membranes with Metal Organic Frameworks for High Efficiency Natural Gas Purification

Seda Keskin

(196c) Internal Surface Functionalization of Pure-Silica Zeolite MFI Crystals and Film with Amines, Aromatics, and Amino-Alcohols

2010 Annual Meeting

Mohamad H. Kassaee

(329a) Proton Diffusion On KTaO3 Under Vacancies

Sankar Nair

2010 Annual Meeting

Sung Gu Kang

(527g) Accelerating Development of Membrane Materials Using Computational Modeling

2010 Annual Meeting

(142f) Gas Separation in Coal Gasification

2010 Annual Meeting