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Submissions from 2007

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EXAFS Characterization of Dendrimer-Derived Pt/γ-Al2O3, A. Siani, O. S. Alexeev, C. T. Williams, Harry J. Ploehn, and M. D. Amiridis

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Analytical Expression for the Impedance Response of an Insertion Electrode Cell, Godfrey Sikha and Ralph E. White

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Effect of Water on the Electrochemical Oxidation of Gas-Phase SO2 in a PEM Electrolyzer for H2 Production, John Staser, Ramaraja P. Ramasamy, Premkumar Sivasubramanian, and John W. Weidner

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The Effect of Mesoporous Scale Defects on the Activity of Au/TS-1 for the Epoxidation of Propylene, Bradley Taylor, Jochen A. Lauterbach, and W Nicholas Delgass

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Effect of a Low-Molecular-Weight Cross-Linkable Macromer on Electrospinning of Poly(lactide-co-glycolide) Fibers, Weijie Xu, Xuezhong He, Alireza S. Sarvestani, and Esmaiel Jabbari

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A Controllable Nanometer-Sized Valve, Miao Yu, J. L. Falconer, T. J. Amundsen, M. Hong, and R. D. Noble

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Supercritical Carbon Dioxide and Hydrogen Peroxide Cause Mild Changes in Spore Structures Associated with High Killing Rate of Bacilus Anthracis, Jian Zhang, Nishita Dalal, Michael A. Matthews, Lashanda N. Waller, Clint Saunders, Karen F. Fox, and Alivn Fox

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Semi-Empirical Modeling of Charge and Discharge Profiles for a LiCoO2 Electrode, Qi Zhang, Qingzhi Guo, and Ralph E. White

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Calendar Life Study of Li-Ion Pouch Cells, Qi Zhang and Ralph E. White

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Comparison of Approximate Solution Methods for the Solid Phase Diffusion Equation in a Porous Electrode Model, Qi Zhang and Ralph E. White

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Moving Boundary Model for the Discharge of a LiCoO2 Electrode, Qi Zhang and Ralph E. White

Submissions from 2006

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Computation Revealed a Case Where Kinetic Selectivity Is Controlled by Dynamics: Isomerization of Benzylideneanilines, Salai Cheettu Ammal and H. Yamataka

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Combinatorial Study of Ni-Ti-Pt Ternary Metal Gate Electrodes on HfO2 for the Advanced Gate Stack, K.-S. Chang, M. L. Green, J. Suehle, E. M. Vogel, H. Xiong, Jason R. Hattrick-Simpers, I. Takeuchi, O. Famodu, K. Ohmori, P. Ahmet, T. Chikyow, P. Majhi, B.-H. Lee, and M. Gardner

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Combinatorial Search of Thermoelastic Shape-Memory Alloys with Extremely Small Hysteresis Width, Jun Cui, Yong S. Chu, Olugbenga O. Famodu, Yasubumi Furuya, Jason R. Hattrick-Simpers, Richard D. James, Alfred Ludwig, Sigurd Thienhaus, Manfred Wuttig, Zhiyong Zhang, and Ichiro Takeuchi

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The Dynamics of the UMDL Service Market Society, Edmund H. Durfee, Tracy Mullen, Sunju Park, José M. Vidal, and Peter Weinstein

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Understanding the Adsorption and Desorption Behavior of CO2 on a K-Promoted Hydrotalcite-like Compound (HTlc) through Nonequilibrium Dynamic Isotherms, Armin D. Ebner, S. P. Reynolds, and James A. Ritter

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Damage Detection Accommodating Varying Environmental Conditions, Diego F. Giraldo, Shirley J. Dyke, and Juan M. Caicedo

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Modeling Volume Changes in Porous Electrodes, Parthasarathy M. Gomadam and John W. Weidner

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High-Throughput Study of the Performance of NOx Storage and Reduction Catalysts as a Function of Cycling Conditions and Catalyst Composition, Reed J. Hendershot, Rohit Vijay, Christopher M. Snively, and Jochen A. Lauterbach

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High-Throughput Study of the Influence of H2O and CO2 on the Performance of Nitrogen Storage and Reduction (NSR) Catalysts, R J. Hendershot, R Vijay, C M. Snively, and Jochen A. Lauterbach

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Nitrous Oxide Decomposition over Fe-ZSM-5 in the Presence of Nitric Oxide: A Comprehensive DFT Study, Andreas Heyden, Niels Hansen, Alexis T. Bell, and Frerich J. Keil

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Mechanical Endurance of Polymer Electrolyte Membrane and PEM Fuel Cell Durability, Xinyu Huang, Roham Solasi, Yue Zou, Matthew Feshler, Kenneth Reifsnider, David Condit, Sergei Burlatsky, and Thomas Madden

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Effect of Surface Polarity on Wettability and Friction Coefficient of Silicone Rubber/Poly(acrylic acid) Hydrogel Composite, Saeid Kheirandish and Esmaiel Jabbari

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Development of an Electroless Method to Deposit Corrosion-Resistant Silicate Layers on Metallic Substrates, Swaminatha P. Kumaraguru, Basker Veeraraghavan, and Branko N. Popov

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Cycle Life Performance of Lithium-Ion Pouch Cells, Karthikeyan Kumaresan, Qingzhi Guo, Premanand Ramadass, and Ralph E. White

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Fabrication and Characterization of Poly(Propylene Fumarate) Scaffolds with Controlled Pore Structures Using 3-Dimensional Printing and Injection Molding, Kee-Won Lee, Shanfeng Wang, Lichun Lu, Esmaiel Jabbari, Bradford L. Currier, and Michael J. Yaszemski

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Monte Carlo Simulation of Degradation of Porous Poly(lactide) Scaffolds, I. Effect of Porosity on pH, Yousef Mohammadi and Esmaiel Jabbari

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A Generalized Cycle Life Model of Rechargeable Li-Ion Batteries, Gang Ning, Ralph E. White, and Branko N Popov

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Quantitative Analysis of Montmorillonite Platelet Size by Atomic Force Microscopy, Harry J. Ploehn and C. Liu

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Polymer Electrolyte Membrane Resistance Model, Sinduja Renganathan, Qingzhi Guo, Vijay A. Sethuraman, John W. Weidner, and Ralph E. White

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Enriching PSA Cycle for the Production of Nitrogen from Air, S. P. Reynolds, Armin D. Ebner, and James A. Ritter

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Stripping PSA Cycles for CO2 Recovery from Flue Gas at High Temperature Using a Hydrotalcite-Like Adsorbent, S. P. Reynolds, Armin D. Ebner, and James A. Ritter

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Review of Models for Predicting the Cycling Performance of Lithium Ion Batteries, Shriram Santhanagopalan, Qingzhi Guo, Premanand Ramadass, and Ralph E. White

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Online Estimation of the State of Charge of a Lithium Ion Cell, Shriram Santhanagopalan and Ralph E. White

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Modeling and Experimental Investigation of Rheological Properties of Injectable Poly(lactide ethylene oxide fumarate)/Hydroxyapatite Nanocomposites, Alireza S. Sarvestani and Esmaiel Jabbari

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Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package, Yihan Shao, Laszlo Fusti Molnar, Yousung Jung, Jörg Kussmann, Christian Ochsenfeld, Shawn T. Brown, Andrew T B Gilbert, Lyudmila V. Slipchenko, Sergey V. Levchenko, Darragh P. O’Neill, Robert A. DiStasio Jr, Rohini C. Lochan, Tao Wang, Gregory J O Beran, Nicholas A. Besley, John M. Herbert, Ching Yeh Lin, Troy Van Voorhis, Siu Hung Chien, Alex Sodt, Ryan P. Steele, Vitaly A. Rassolov, Paul E. Maslen, Prakashan P. Korambath, Ross D. Adamson, Brian Austin, Jon Baker, Edward F C Byrd, Holger Dachsel, Robert J. Doerksen, Andreas Dreuw, Barry D. Dunietz, Anthony D. Dutoi, Thomas R. Furlani, Steven R. Gwaltney, Andreas Heyden, So Hirata, Chao-Ping Hsu, Gary Kedziora, Rustam Z. Khalliulin, Phil Klunzinger, Aaron M. Lee, Michael S. Lee, WanZhen Liang, Itay Lotan, Nikhil Nair, Baron Peters, Emil I. Proynov, Piotr A. Pieniazek, Young Min Rhee, Jim Ritchie, Edina Rosta, C David Sherrill, Andrew C. Simmonett, Joseph E Subotnik, H. Lee Woodcock III, Weimin Zhang, Alexis T. Bell, Arup K. Chakraborty, Daniel M. Chipman, Frerich J. Keil, Arieh Warshel, Warren J. Hehre, Henry F. Schaefer III, Jing Kong, Anna I. Krylov, Peter M W Gill, and Martin Head-Gordon

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Swelling Characterization of Anionic Acrylic Acid Hydrogel in an External Electric Field, Javad Tavakoli, Esmaiel Jabbari, Mohammad Etrati Khosroshahi, and Mina Boroujerdi

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Reaction Kinetic Analysis of the Gas-Phase Epoxidation of Propylene Over Au/TS-1, Bradley Taylor, Jochen A. Lauterbach, Gary E. Blau, and W Nicholas Delgass

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Performance of Co-containing NOx Storage and Reduction Catalysts As A Function of Cycling Condition, Rohit Vijay, Christopher M. Snively, and Jochen A. Lauterbach

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Polymerization of “Unpolymerizable” Molecules through Topological Control, Seth Washburn

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Desorption and Photopolymerization Behavior of Mixed and Multilayered Styrene–Pyrrole Nanofilms, Seth Washburn, Ethan Townsend, Jochen A. Lauterbach, and Christopher M. Snively

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Simulation of an Enriching Reflux PSA Process with Parallel Equalization for Concentrating a Trace Component in Air, M. Yoshida, James A. Ritter, A. Kodama, M. Goto, and T. Hirose

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Reversible H2 Storage Using a SAPO-34 Zeolite Layer, Miao Yu, S. Li, J. L. Falconer, and R. D. Noble

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Sterilizing Bacillus pumilus Spores Using Supercritical Carbon Dioxide, Jian Zhang, Sarah Burrows, Courtney Gleason, Michael A. Matthews, Michael J. Drews, Martine LaBerge, and Yuehuei H. An

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On the Mechanisms of Deactivation of Bacillus atrophaeus Spores Using Supercritical Carbon Dioxide, Jian Zhang, Nishita Dalal, Courtney Gleason, Michael A. Matthews, Lashanda N. Waller, Karen F. Fox, Alvin Fox, Michael J. Drews, Martine LaBerge, and Yuehuei H. An

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Sterilization Using High-Pressure Carbon Dioxide, Jian Zhang, Thomas A. Davis, Michael A. Matthews, Michael J. Drews, Martine LaBerge, and Yuehuei H. An

Submissions from 2005

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Linear Free Energy Relationship and Kinetic Isotope Effects as Measures for the Transition-State Variation: A Case of the Neophyl System, Salai Cheettu Ammal and H. Yamataka

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Synergistic Dimetallic Effects in Propargylic Substitution Reaction Catalyzed by Thiolate-Bridged Diruthenium Complex, Salai Cheettu Ammal, N. Yoshikai, Y. Inada, Y. Nishibayashi, and E. Nakamura

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Towards Adaptive Workflow Enactment Using Multiagent Systems, Paul A. Buhler and José M. Vidal

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Experimental Validation of Structural Health Monitoring for Flexible Bridge Structures, Juan M. Caicedo and Shirley J. Dyke

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Lifting the Pt{100} Surface Reconstruction Through Oxygen Adsorption: A DFT Analysis, N Aaron Deskins, Jochen A. Lauterbach, and Kendall T. Thomson

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Transient Analysis of a Porous Electrode, Sheba Devan, Venkat R. Subramanian, and Ralph E. White

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Characterizing Discourse Among Undergraduate Researchers in an Inquiry-Based Community of Practice, Lori Donath, Roxanne Spray, Elisabeth M. Alford, Nadia Craig, and Michael A. Matthews

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Cubic Spline Regression for the Open-Circuit Potential Curves of a Lithium-Ion Battery, Qingzhi Guo and Ralph E. White

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AFM Characterization of Dendrimer-Stabilized Platinum Nanoparticles, Y. Gu, H. Xie, J. Gao, D. Liu, Christopher T. Williams, C. J. Murphy, and Harry J. Ploehn

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High-Throughput Heterogeneous Catalytic Science, Reed J. Hendershot, Christopher M. Snively, and Jochen A. Lauterbach

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Kinetic Modeling of Nitrous Oxide Decomposition over Fe-ZSM-5 Based on Parameters obtained from First-Principles Calculations, Andreas Heyden, Alexis T. Bell, and Frerich J. Keil

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Efficient Methods for Finding Transition States in Chemical Reactions: Comparison of Modified Dimer Method and Partitioned Rational Function Optimization Method, Andreas Heyden, A. T. Bell, and F. J. Keil

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Comprehensive DFT Study of Nitrous Oxide Decomposition over Fe-ZSM-5, Andreas Heyden, Baron Peters, Alexis T. Bell, and Frerich J. Keil

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Synthesis, Material Properties, and Biocompatibility of a Novel Self-Cross-Linkable Poly(caprolactone fumarate) as an Injectable Tissue Engineering Scaffold, Esmaiel Jabbari, Shanfeng Wang, Lichun Lu, James A. Gruetzmacher, Syed Ameenuddin, Theresa E. Hefferan, Bradford L. Currier, Anthony J. Windebank, and Michael J. Yaszemski

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Ring Cleavage of Aziridines by Difluoroamine:  Mechanistic Insights from ab Initio and DFT Study, A. Kalaiselvan, Salai Cheettu Ammal, P. Venuvanalingam, and H. Yamataka

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Effects of Dynamic Fluid Pressure on Chondrocytes Cultured in Biodegradable Poly(glycolic acid) Fibrous Scaffolds, Lichun Lu, Xun Zhu, Larry G. Pederson, Esmaiel Jabbari, Bradford Currier, Shawn O'Driscoll, and Michael Yaszemski

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Vapor-Assisted Remodeling of Thin Gold Films, Y. Luo, J. Ruff, R. Ray, Y. Gu, Harry J. Ploehn, and W. A. Scrivens

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Subsurface Oxygen Formation on Pt(100): Experiments and Modeling, Noah McMillan, Tanmay Lele, Christopher M. Snively, and Jochen A. Lauterbach

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Tunable Multiferroic Properties in Nanocomposite PbTiO3-CoFe2O4 Epitaxial Thin Films, M. Murakami, K.-S. Chang, M. A. Aronova, C.-L. Lin, Ming H. Yu, Jason R. Hattrick-Simpers, M. Wuttig, I. Takeuchi, C. Gao, B. Hu, S. E. Lofland, L. A. Knauss, and L. A. Bendersky

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Algorithms for Distributed Winner Determination in Combinatorial Auctions, Muralidhar V. Narumanchi and José M. Vidal

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Thermal Decomposition of Generation-4 Polyamidoamine Dendrimer Films:  Decomposition Catalyzed by Dendrimer-Encapsulated Pt Particles, O. Ozturk, T. J. Black, K. Perrine, K. Pizzolato, C. T. Williams, F. W. Parsons, J. S. Ratliff, J. Gao, C. J. Murphy, H. Xie, Harry J. Ploehn, and Donna A. Chen

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Calendar Life Performance of Pouch Lithium-Ion Cells, Ramaraja P. Ramasamy, Ralph E. White, and Branko N Popov

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A Mathematical Model for a Lithium-Ion Battery/Electrochemical Capacitor Hybrid System, Godfrey Sikha, Ralph E. White, and Branko N. Popov

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Experimental Aspects of Asynchronous Rapid-Scan Fourier Transform Infrared Imaging, Christopher M. Snively and Jochen A. Lauterbach

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Analysis of Capacity Fade in a Lithium Ion Battery, Andrew T. Stamps, Charles E. Holland, Ralph E. White, and Edward P. Gatzke

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Identification of Marker Proteins for Bacillus anthractis Using MALDI-TOF MS and Ion Trap MS/MS After Direct Extraction or Electrophoretic Seperation, Michael J. Stump, Gavin Black, Alvin F. Fox, Charles E. Turick, and Michael A. Matthews

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Matrix Metalloproteinase (MMP)-9 Facilitates Collagen Remodeling and Angiogenesis for Vascular Constructs, H. J. Sung, C. E. Johnson, Susan M. Lessner, R. Magid, D. N. Drury, and Z. S. Galis

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Combinatorial Materials Synthesis, Ichiro Takeuchi, Jochen A. Lauterbach, and Michael J. Fasolka

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Data Management and Visualization of X-Ray Diffraction Spectra from Thin Film Ternary Composition Spreads, I. Takeuchi, C. J. Long, O. O. Famodu, M. Murakami, Jason R. Hattrick-Simpers, G. W. Rubloff, M. Stukowski, and K. Rajan

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Gas-phase Epoxidation of Propylene over Small Gold Ensembles on TS-1, B Taylor, Jochen A. Lauterbach, and W N. Delgass

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Gas-Phase Epoxidation Of Propylene Over Small Gold Ensembles On TS-1, B Taylor, Jochen A. Lauterbach, and W N. Delgass

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High-Throughput Characterization of Shape Memory Thin Films using Automated Temperature-Dependent Resistance Measurements, Sigurd Thienhaus, Christiane Zamponi, Holger Rumpf, Jason R. Hattrick-Simpers, Ichiro Takeuchi, and Alfred Ludwig

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Integrating Undergraduate Research into Engineering: A Communications Approach to Holistic Education, Nancy S. Thompson, Elisabeth M. Alford, Changyong Liao, Robert L. Johnson, and Michael A. Matthews

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Synthesis and Characterization of Sr3FeMoO6.88: An Oxygen-Deficient 2D Analogue of the Double Perobskite Sr2FeMoO6, Gabriel M. Veith, Martha Greenblatt, Mark Croft, K. V. Ramanujachary, Jason R. Hattrick-Simpers, Samuel E. Lofland, and Israel Nowik

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A Protocol for a Distributed Recommender System, José M. Vidal

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Using Recursive Agent Models Effectively, José M. Vidal and Edmund H. Durfee

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Noble Metal Free NOx Storage Catalysts Using Cobalt Discovered Via High-Throughput Experimentation, Rohit Vijay, Reed J. Hendershot, Sindia M. Rivera-Jiménez, W Benjamin Rogers, Benjamin J. Feist, Christopher M. Snively, and Jochen A. Lauterbach

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Dendrimer-Mediated Synthesis of Platinum Nanoparticles: New Insights from Dialysis and Atomic Force Microscopy Measurements, H. Xie, Y. Gu, and Harry J. Ploehn

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Thermal Isomerization at a C=N Double Bond: How Does the Mechanism Vary with the Substituent?, H. Yamataka, Salai Cheettu Ammal, T. Asana, and Y. Ohga

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Adsorption of Liquid Mixtures on Silicalite-1 Zeolite:  A Density-Bottle Method, Miao Yu, J. L. Falconer, and R. D. Noble

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Interphase Exchange Coupling in Fe/Sm-Co Bilayers with Gradient Fe Thickness, Ming-Hui Yu, Jason R. Hattrick-Simpers, Ichiro Takeuchi, Jing Li, Z. L. Wang, J. P. Liu, S. E. Lofland, Somdev Tyagi, J. W. Freeland, D. Giubertoni, M. Bersani, and M. Anderle

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Resistive Companion Modeling of Batteries in a Virtual Test Bed, Qi Zhang, Qingzhi Guo, Shengui Liu, Roger A. Dougal, and Ralph E. White

Submissions from 2004

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New Methodology for the Measurement and Analysis of Adsorption Dynamics:  Butane on Activated Carbon, S. A. Al-Muhtaseb and James A. Ritter

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A Growing String Method for Determining Transition States: Comparison to the Nudged Elastic Band and String Methods, Peters Baron, Andreas Heyden, Alexis T. Bell, and Arup Chakraborty

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Nautral Excitation Technique and Eigensystem Realization Algorithm for Phase I of the IASC-ASCE Benchmark Problem: Simulated Data, Juan M. Caicedo, S. Dyke, and E. Johnson

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Exploration of Artificial Multiferroic Thin-Film Heterostructures using Composition Spreads, K.-S. Chang, M. A. Aronova, C.-L. Lin, M. Murakami, M.-H. Yu, Jason R. Hattrick-Simpers, O. O. Famodu, S. Y. Lee, R. Ramesh, M. Wuttig, I. Takeuchi, C. Gao, and L. A. Bendersky

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Analytical Solution for the Impedance of a Porous Electrode, Sheba Devan, Venkat R. Subramanian, and Ralph E. White

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Combinatorial Investigation of Ferromagnetic Shape-Memory Alloys in the Ni-Mn-Al Ternary System using a Composition Spread Technique, Olugbenga O. Famodu, Jason R. Hattrick-Simpers, Maria Aronova, Kao-Shou Chang, Makoto Murakami, Manfred Wuttig, Teiko Okazaki, Yasubumi Furuya, Lee A. Knauss, Leonid A. Bendersky, Frank S. Biaricaniello, and Ichiro Takeuchi

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Mathematical Model of a Direct Methanol Fuel Cell, Brenda L. García, Vijay A. Sethuraman, John W. Weidner, Ralph E. White, and Roger A. Dougal

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Building Blocks for Agent Design, Hrishikesh J. Goradia and José M. Vidal

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Parameter Estimates for a PEMFC Cathode, Qingzhi Guo, Vijay A. Sethuraman, and Ralph E. White

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A Steady-State Impedance Model for a PEMFC Cathode, Qingzhi Guo and Ralph E. White

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Development and Optimization of NOx Storage And Reduction Catalysts Using Statistically Guided High-throughput Experimentation, Reed J. Hendershot, W Benjamin Rogers, Christopher M. Snively, Babatunde A. Ogunnaike, and Jochen A. Lauterbach

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Multivariate and Univariate Analysis of Infrared Imaging Data for High-Throughput Studies of NH3 Decomposition and NOx Storage and Reduction Catalysts, Reed J. Hendershot, Rohit Vijay, Benjamin J. Feist, Christopher M. Snively, and Jochen A. Lauterbach