David S. Sholl
Sessions chaired or co-chaired:
Aspects of Chiral Catalysis2007 Annual Meeting
Hydrogen Separation and Storage2011 Annual Meeting
Poster Session: Computational Molecular Science and Engineering Forum2005 Annual Meeting
Simulations Methods in Materials Processing2010 Annual Meeting
Areas chaired or co-chaired:
Computational Molecular Science and Engineering Forum2010 Annual Meeting
Authored:
(236a) First Principles Investigation of Adsorption and Dissociation of Hydrogen on the Mg2si Surface2006 Annual Meeting
(514b) Using First Principles Methods to Accelerate Materials Discovery for Hydrogen Production and Storage2006 Annual Meeting
(383a) Chiral Adsorption on Cu Surfaces2006 Annual Meeting
(285c) Small Pore Zeolites as Materials for Gas Separation Membranes2006 Annual Meeting
(359d) Accelerating Materials Discovery Using Atomically Detailed Modeling2007 Annual Meeting
(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 Simulations2007 Annual Meeting
(362c) First-Principles Approaches to Screening Multicomponent Metal Alloys for Hydrogen Purification Membranes2007 Annual Meeting
(203b) Stability Analysis Of Doped Materials For Reversible Storage In Destabilized Metal Hydrides2007 Annual Meeting
(472f) Using First-Principles Calculations and Cluster Expansions to Model Hydrogen Diffusion in Metal Alloys2007 Annual Meeting
(302f) The Predictive Power Of Atomically-Detailed Simulations2007 Annual Meeting
(632e) Density Functional Theory Characterization of Zinc Orthotitanate Sorbents for Hydrogen Sulfide Dissociation2007 Annual Meeting
(472b) Prediction of Thermodynamics and Surface Reactions of Complex Metal Hydrides2007 Annual Meeting
(477d) Using Quantitative Modeling of Molecular Transport to Accelerate Development of Membranes for Gas Separations2008 Annual Meeting
(472b) Screening of Metal Organic Framework Based Membranes for Carbon Dioxide Separations Using Atomically Detailed Simulations2008 Annual Meeting
(701a) Prediction of H2 Permeance through Pd-Based Binary and Pdcu-Based Ternary Alloys Via Ab-Initio Calculations2008 Annual Meeting
(88a) Predictions of H Isotope Separation Using Crystalline and Amorphous Membranes: A Computational Approach2008 Annual Meeting
(323d) Self-Diffusion of Alcohols and Water/alcohol Mixtures In Single-Walled Aluminosilicate Nanotubes2008 Annual Meeting
(600g) Predicting Metal Hydride Reactions from First Principles2008 Annual Meeting
(490g) Computational Investigation of Window Size Effects on Gas Transport In High Silica 8-Ring Zeolites2008 Annual Meeting
(490h) Molecular Simulation of CO2 and CO2/CH4 Mixture Adsorption and Diffusion In Metal-Organic Frameworks2008 Annual Meeting
(657e) Extending First-Principles Calculations of Complex Metal Hydrides to Predict Impurity Gases During Hydrogen Evolution2009 Annual Meeting
(506a) Assessment of Metal Organic Framework Membranes for Carbon Dioxide Separations Using Atomically Detailed Simulations2009 Annual Meeting
(665b) Computational Study of Small Molecules with the Open Metal Sites in Cu-BTC and CPO-Ni-272009 Annual Meeting
(594f) First Principles Study of Dehydrogenation Reaction Intermediates of Complex Metal Borbohydrides2009 Annual Meeting
(591c) Computational Evaluation of Separations with Single-Walled Aluminosilicate Nanotubes2009 Annual Meeting
(681e) Pure-Silica Zeolite MFI Crystals with Organic-Modified Interiors2011 Annual Meeting
(451f) Improved Methods for Assigning Point Charges, Bond Orders, and Magnetic Moments In Complex Materials2011 Annual Meeting
(613d) Engineering Amine-Based Solid Adsorbents for Carbon Capture From Dilute CO2 Streams2011 Annual Meeting
(386d) Influence of Pt Addition On the Performance of Pd-Au Hydrogen Separation Membranes
2011 Annual Meeting
(633f) Effect of Amine Structure On CO2 Adsorption From Ultra-Dilute Gas Streams Such As Ambient Air2011 Annual Meeting
(241e) Efficient Calculation of Diffusion Limitations In Nanoporous Materials: A Tool for Identifying Materials for Kinetic Separations2011 Annual Meeting
(190ap) Computational Screening of Metal-Organic Frameworks: Application for Flue Gas Separation2011 Annual Meeting
(56a) Experimental and Computational Probing of the Transition States to Surface Reactions2005 Annual Meeting
(139c) Molecular Modeling Study of Adsorption and Diffusion of Mixed Gases in Cubtc Metal Organic Framework2008 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 Materials2008 Spring Meeting & 4th Global Congress on Process Safety
(231a) Modeling of Composite Membranes with Metal Organic Frameworks for High Efficiency Natural Gas Purification2010 Annual Meeting
(196c) Internal Surface Functionalization of Pure-Silica Zeolite MFI Crystals and Film with Amines, Aromatics, and Amino-Alcohols2010 Annual Meeting
(527g) Accelerating Development of Membrane Materials Using Computational Modeling2010 Annual Meeting
(142f) Gas Separation in Coal Gasification2006 Spring Meeting & 2nd Global Congress on Process Safety
Associated proceedings:
2006 Annual Meeting
2007 Annual Meeting
2008 Annual Meeting
2009 Annual Meeting
2011 Annual Meeting
2005 Annual Meeting
2008 Spring Meeting & 4th Global Congress on Process Safety
2010 Annual Meeting
2006 Spring Meeting & 2nd Global Congress on Process Safety