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Submissions from 2014

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Multi-Functionalization of Nanoporous Catalytic Materials to Enhance Reaction Yield: Statistical Mechanical Modeling for Conversion Reactions with Restricted Diffusive Transport, Jing Wang, Andrés Garcia, David Ackerman, Mark S. Gordon, Igor I. Slowing, Takeshi Kobayashi, Marek Pruski, and James W. Evans

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Configurational Thermodynamics of Alloyed Nanoparticles with Adsorbates, Lin-Lin Wang, Teck L. Tan, and Duane D. Johnson

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Shape-Memory Transformations of NiTi: Minimum-Energy Pathways between Austenite, Martensites, and Kinetically Limited Intermediate States, Nikolai A. Zarkevich and Duane D. Johnson

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Stable atomic structure of NiTi austenite, Nikolai A. Zarkevich and Duane D. Johnson

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Anisotropic thermal expansion in molecular solids: Theory and experiment on LiBH4, Nikolai A. Zarkevich, E. H. Majzoub, and Duane D. Johnson

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Anomalous magneto-structural behavior of MnBi explained: A path towards an improved permanent magnet, Nikolai A. Zarkevich, Linlin Wang, and Duane D. Johnson

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Magnetic excitations and anomalous spin-wave broadening in multiferroic FeV2O4, Qiang Zhang, Mehmet Ramazanoglu, Songxue Chi, Yong Liu, Thomas A. Lograsso, and David Vaknin

Submissions from 2013

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Site-preference and valency for rare-earth sites in (R-Ce)2Fe14B magnets, Aftab Alam, Mahmud Khan, R. William McCallum, and Duane D. Johnson

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Analysis of Resistant Starches in Rat Cecal Contents Using Fourier Transform Infrared Photoacoustic Spectroscopy, Timothy James Anderson, Yongfeng Ai, Roger W. Jones, Robert S. Houk, Jay-Lin Jane, Yinsheng Zhao, Diane F. Birt, and John F. McClelland

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Thermal expansion of CaFe2As2: Effect of cobalt doping and postgrowth thermal treatment, Sergey L. Bud'ko, Sheng Ran, and Paul C. Canfield

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Heat capacity jump at Tc and pressure derivatives of superconducting transition temperature in the Ba1−xKxFe2As2 (0.2 <= x <= 1.0) series, Sergey L. Bud’ko, Mihai Sturza, Duck Young Chung, Mercouri G. Kanatzidis, and Paul C. Canfield

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Ab Initio Study of Molecular Interactions in Cellulose Iα, Ajitha Devarajan, Sergiy Markutsya, Monica H. Lamm, Xiaolin Cheng, Jeremy C. Smith, John Ysrael Baluyut, Yana Kholod, Mark S. Gordon, and Theresa Lynn Windus

{Mo24Fe12} Macrocycles: Anion Templation with Large Polyoxometalate Guests, Xikui Fang, Laura Hansen, Fadi Haso, Panchao Yin, Abhishek Pandey, Larry Engelhardt, Igor I. Slowing, Tao Li, Tianbo Liu, Marshall Luban, and D. C. Johnston

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Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method, Alexander Gaenko, Theresa Lynn Windus, Masha Sosonkina, and Mark S. Gordon

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Fine structure observation in magnetostriction near the transition temperature in Gd5Si1.95Ge2.05, Ravi L. Hadimani, Y. Melikhov, and David C. Jiles

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Growth and characterisation of Gd5(SixGe1−x)4 thin film, Ravi L. Hadimani, Cajetan Ikenna Nlebedim, Y. Melikhov, and David C. Jiles

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Magnetism-dependent phonon anomaly in LaFeAsO observed via inelastic x-ray scattering, S. E. Hahn, Gregory S. Tucker, J.-Q. Yan, A. H. Said, B. M. Leu, R. William McCallum, E. E. Alp, Thomas A. Lograsso, Robert J. McQueeney, and Bruce N. Harmon

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Atomistic modeling of the directed-assembly of bimetallic Pt-Ru nanoclusters on Ru(0001)-supported monolayer graphene, Yong Han, Albert K. Engstfeld, R. Juergen Behm, and James W. Evans

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Anisotropic coarsening: One-dimensional decay of Ag islands on Ag(110), Yong Han, Selena M. Russell, Anthony R. Layson, Holly L. Walen, Chad D. Yuen, Patricia A. Thiel, and James W. Evans

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Chapter 14 – Evolutionary Algorithms Applied to Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery vs. Data Searching, Duane D. Johnson

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Analysis of Writing Inks on Paper Using Direct Analysis in Real Time Mass Spectrometry, Roger W. Jones and John Frederick McClelland

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Real-Time Sensing of Soil Nitrate Concentration in the Parts per Million Range While the Soil Is in Motion, Roger W. Jones, Samuel J. Rathke, David A. Laird, and John F. McClelland

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Solvent-Induced Reversal of Activities between Two Closely Related Heterogeneous Catalysts in the Aldol Reaction, Kapil Kandel, Stacey Marie Althaus, Chorthip Peeraphatdit, Takeshi Kobayashi, Brian G. Trewyn, Marek Pruski, and Igor I. Slowing

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Supported Hybrid Enzyme-Organocatalysts for Upgrading the Carbon Content of Alcohols, Kapil Kandel, Stacey Marie Althaus, Marek Pruski, and Igor I. Slowing

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Bifunctional Adsorbent-Catalytic Nanoparticles for the Refining of Renewable Feedstocks, Kapil Kandel, Conerd Frederickson, Erica A. Smith, Young-Jin Lee, and Igor I. Slowing

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Low-energy planar magnetic defects in BaFe2As2: Nanotwins, twins, antiphase, and domain boundaries, Suffian N. Khan, Aftab Alam, and Duane D. Johnson

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Metal-nanowall grating transparent electrodes: Achieving high optical transmittance at high incident angles with minimal diffraction, Ping Kuang, Joong Mok Park, Geyuan Liu, Zhuo Ye, Wai Y. Leung, Sumit Chaudhary, David W. Lynch, Kai-Ming Ho, and Kristen P. Constant

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Mesoporous Silica Nanoparticles Loaded with Surfactant: Low Temperature Magic Angle Spinning 13C and 29Si NMR Enhanced by Dynamic Nuclear Polarization, Oliver Lafon, Aany S. Lilly Thankamony, Takeshi Kobayashi, Diego Carnevale, Veronika Vitzhum, Igor I. Slowing, Kapil Kandel, Hervé Vezin, Jean-Paul Amoureux, Geoffrey Bodenhausen, and Marek Pruski

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Suppression of ferromagnetism in the LaVxCr1−xGe3 system, Xiao Lin, Valentin Taufour, Sergey L. Bud'ko, and Paul C. Canfield

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Upper critical field of high-quality single crystals of KFe2As2, Yong Liu, Makariy A. Tanatar, Vladimir G. Kogan, Hyunsoo Kim, Thomas A. Lograsso, and Ruslan Prozorov

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Evaluation of Coarse-Grained Mapping Schemes for Polysaccharide Chains in Cellulose, Sergiy Markutsya, Ajitha Devarajan, John Y. Baluyut, Theresa Lynn Windus, Mark S. Gordon, and Monica H. Lamm

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A Proposed Implementation of Tarjan's Algorithm for Scheduling the Solution Sequence of Systems of Federated Models, Gabriel S. McNunn and Kenneth M. Bryden

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Sustainable agricultural residue removal for bioenergy: A spatially comprehensive US national assessment, David J. Muth Jr., Kenneth M. Bryden, and R. G. Nelson

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Structural, magnetic, and magnetoelastic properties of magnesium substituted cobalt ferrite, Cajetan Ikenna Nlebedim, Ravi L. Hadimani, Ruslan Prozorov, and David C. Jiles

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Temperature dependence of the structural, magnetic, and magnetostrictive properties of zinc-substituted cobalt ferrite, Ikenna C. Nlebedim, M. Vinitha, P. J. Praveen, D. Das, and David C. Jiles

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Two-dimensional magnetic interactions in LaFeAsO, Mehmet Ramazanoglu, J. Lamsal, Gregory S. Tucker, J.-Q. Yan, S. Calder, T. Guidi, T. Perring, R. William McCallum, Thomas A. Lograsso, Andreas Kreyssig, and Robert J. McQueeney

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Coil optimization for electromagnetic levitation using a genetic like algorithm, Zachary L. Royer, Carl Tackes, Richard A. LeSar, and Ralph E. Napolitano

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Communication: Structure, formation, and equilibration of ensembles of Ag-S complexes on an Ag surface, Selena M. Russell, Yousoo Kim, Da-Jiang Liu, James W. Evans, and Patricia A. Thiel

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Stability maps to predict anomalous ductility in B2 materials, Ruoshi Sun and Duane D. Johnson

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Multifunctional Properties of Cyanate Ester Composites with SiO2 Coated Fe3O4 Fillers, Weixing Sun, Wuzhu Sun, Michael R. Kessler, Nicola Bowler, Kevin W. Dennis, R. William McCallum, Qi Li, and Xiaoli Tan

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Real-Time Monitoring of the Mechanical Properties of a Soy Protein and Rubber Polymer during its Production Using Transient Infrared Spectroscopy, Jeffrey J. Sweterlitsch, Perminus Mungara, Roger W. Jones, Jay-lin Jane, and John Frederick McClelland

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Electrical resistivity study of CeZn11: Magnetic field and pressure phase diagram up to 5 GPa, Valentin Taufour, Halyna Hodovanets, Stella K. Kim, Sergey L. Bud'ko, and Paul C. Canfield

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Analytic formulations for one-dimensional decay of rectangular homoepitaxial islands during coarsening on anisotropic fcc (110) surfaces, Chi-Jen Wang, Yong Han, Holly L. Walen, Selena M. Russell, Patricia A. Thiel, and James W. Evans

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Controlling reactivity of nanoporous catalyst materials by tuning reaction product-pore interior interactions: Statistical mechanical modeling, Jing Wang, David M. Ackerman, Victor S.-Y. Lin, Marek Pruski, and James W. Evans

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Native defects in tetradymite Bi2(TexSe3−x) topological insulators, Linlin Wang, Mianliang Huang, Srinivasa Thimmaiah, Aftab Alam, Sergey L. Bud'ko, Adam Kaminski, Thomas A. Lograsso, Paul C. Canfield, and Duane D. Johnson

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Intermetallic NaAu2 as a Heterogeneous Catalyst for Low- Temperature CO Oxidation, Chaoxian Xiao, Linlin Wang, Raghu V. Maligal-Ganesh, Volodymyr Smetana, Holly L. Walen, Patricia A. Thiel, Gordon J. Miller, Duane D. Johnson, and Wenyu Huang

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Structure of the Clean Gd5Ge4(010) Surface, Chad D. Yuen, Gordon J. Miller, Cai-Zhuang Wang, and Patricia A. Thiel

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Magnetic structures and interplay between rare-earth Ce and Fe magnetism in single-crystal CeFeAsO, Qiang Zhang, Wei Tan, Haifeng Li, Jong-Woo Kim, Jiaqiang Yan, R. William McCallum, Thomas A. Lograsso, Jerel L. Zarestky, Sergey L. Bud’ko, Robert J. McQueeney, and David Vaknin

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Magnetoelastic coupling and charge correlation lengths in a twin domain of Ba(Fe1−xCox)2As2 (x=0.047): A high-resolution x-ray diffraction study, Qiang Zhang, Wenjie Wang, Jong-Woo Kim, Benjamin Hansen, Ni Ni, Sergey L. Bud'ko, Paul C. Canfield, Robert J. McQueeney, and David Vaknin

Submissions from 2012

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Generalized Hydrodynamic Treatment of the Interplay between Restricted Transport and Catalytic Reactions in Nanoporous Materials, David M. Ackerman, Jing Wang, and James W. Evans

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Structural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases, Aftab Alam and Duane D. Johnson

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Reply to “Comment on ‘Accurate and fast numerical solution of Poisson's equation for arbitrary, space-filling Voronoi polyhedra: Near-field corrections revisited’ ”, Aftab Alam, Brian G. Wilson, and Duane D. Johnson

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Weak Anti-localization and Quantum Oscillations of Surface States in Topological Insulator Bi2Se2Te, Lihong Bao, Liang He, Nicholas R. Meyer, Xufeng Kou, Peng Zhang, Zhi-gang Chen, Alexei V. Fedorov, Trevor M. Riedemann, Thomas A. Lograsso, Kang L. Wang, Gary Tuttle, and Faxian Xiu

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Creating nanoscale Ag patterns on the Si(111)–(√3 × √3)R30°-Ag surface via guided self-assembly, Alex Belianinov, Barış Ünal, Michael C. Tringides, and Patricia A. Thiel

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High Island Densities and Long Range Repulsive Interactions: Fe on Epitaxial Graphene, Steven Michael Binz, Myron Hupalo, Xiaojie Liu, Cai-Zhuang Wang, Wen-Cai Lu, Patricia A. Thiel, Kai-Ming Ho, E. H. Conrad, and Michael C. Tringides

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Hydrostatic and uniaxial pressure dependence of superconducting transition temperature of KFe2As2 single crystals, Sergey L. Bud'ko, Yong Liu, Thomas A. Lograsso, and Paul C. Canfield

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Structure and Dynamics of the 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate High-Energy Ionic Liquid System, Philip J. Carlson, Sayantan Bose, Daniel W. Armstrong, Tommy Hawkins, Mark S. Gordon, and Jacob W. Petrich

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Developments in deep brain stimulation using time dependent magnetic fields, Lawrence J. Crowther, Cajetan Ikenna Nlebedim, and David C. Jiles

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A novel approach for x-ray scattering experiments in magnetic fields utilizing trapped flux in type-II superconductors, R. K. Das, Z. Islam, J. P. C. Ruff, R. P. Sawh, R. Winstein, Paul C. Canfield, J.-W. Kim, and J. C. Lang

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Coexistence of charge-density wave and ferromagnetism in Ni2MnGa, S. W. D'Souza, Abhishek Rai, J. Nayak, M. Maniraj, R. S. Dhaka, S. R. Barman, Deborah L. Schlagel, Thomas A. Lograsso, and Aparna Chakrabarti

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X-ray diffuse scattering measurements of chemical short-range order and lattice strains in a highly magnetostrictive Fe0.813Ga0.187 alloy in an applied magnetic field, Yingzhou Du, Mianliang Huang, Thomas A. Lograsso, and Robert J. McQueeney

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Directed assembly of Ru nanoclusters on Ru(0001)-supported graphene: STM studies and atomistic modeling, Albert K. Engstfeld, Harry E. Hoster, R. Juergen Behm, Lyle D. Roelofs, Xiaojie Liu, Cai-Zhuang Wang, Yong Han, and James W. Evans

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Structure Evolution and Dielectric Behavior of Polystyrene-Capped Barium Titanate Nanoparticles, H.Z. Guo, Yaroslav Mudryk, M.I. Ahmad, X.C. Pang, L. Zhao, M. Akinc, Vitalij K. Pecharsky, Nicola Bowler, Z.Q. Lin, and Xiaoli Tan

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Tricriticality in generalized Schloegl models for autocatalysis: Lattice-gas realization with particle diffusion, Xiaofang Guo, Daniel K. Unruh, Da-Jiang Liu, and James W. Evans

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Formation of a Novel Ordered Ni3Al Surface Structure by Codeposition on NiAl(110), Yong Han, Baris Unal, and James W. Evans

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A single-solenoid pulsed-magnet system for single-crystal scattering studies, Zahirul Islam, Dana Capatina, Jacob P. C. Ruff, Ritesh K. Das, Emil Trakhtenberg, Hiroyuki Nojiri, Yasuo Narumi, Ulrich Welp, and Paul C. Canfield

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Reversible tuning of the surface state in a pseudobinary Bi2(Te-Se)3 topological insulator, Rui Jiang, Lin-Lin Wang, Mianliang Huang, R. S. Dhaka, Duane D. Johnson, Thomas A. Lograsso, and Adam Kaminski

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Selection of Haploid Maize Kernels from Hybrid Kernels for Plant Breeding Using Near-Infrared Spectroscopy and SIMCA Analysis, Roger W. Jones, Tonu Reinot, Ursula K. Frei, Yichia Tseng, Thomas Lübberstedt, and John F. McClelland

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Effects of Transition Metal Substitutions on the Incommensurability and Spin Fluctuations in BaFe2As2 by Elastic and Inelastic Neutron Scattering, Min Gyu Kim, Jagat Lamsal, T. W. Heitmann, Gregory S. Tucker, Daniel K. Pratt, Suffian N. Khan, Y. B. Lee, Aftab Alam, Alexander N. Thaler, Ni Ni, Sheng Ran, Sergey L. Bud'ko, K. J. Marty, M. D. Lumsden, Paul C. Canfield, Bruce N. Harmon, Duane D. Johnson, Andreas Kreyssig, Robert J. McQueeney, and Alan I. Goldman

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Bulk Gold-Catalyzed Reactions of Isocyanides, Amines, and Amine N-Oxides, Erik R. Klobukowski, Robert J. Angelici, and L. Keith Woo

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High superconducting anisotropy and weak vortex pinning in Co-doped LaFeAsO, G. Li, G. Grissonnanche, J.-Q. Yan, R. William McCallum, Thomas A. Lograsso, H. D. Zhou, and L. Balicas

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Growth morphology and thermal stability of metal islands on graphene, Xiaojie Liu, Myron Hupalo, Cai-Zhuang Wang, Wen-Cai Lu, Patricia A. Thiel, Kai-Ming Ho, and Michael C. Tringides

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Evolution of precipitate morphology during heat treatment and its implications for the superconductivity in KxFe1.6+ySe2 single crystals, Yong Liu, Qingfeng Xing, Kevin W. Dennis, R. William McCallum, and Thomas A. Lograsso

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Magnetic and structural properties of single-crystalline Er5Si4, Yaroslav Mudryk, Niraj K. Singh, Vitalij K. Pecharsky, Deborah L. Schlagel, Thomas A. Lograsso, and Karl A. Gschneidner Jr.

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Magnetic field effects on transport properties of PtSn4, Eundeok Mun, Hyunjin Ko, Gordon J. Miller, German D. Samolyuk, Sergey L. Bud'ko, and Paul C. Canfield

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A Conceptual Evaluation of Sustainable Variable-Rate Agricultural Residue Removal, David J. Muth Jr. and Kenneth M. Bryden

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Modeling Sustainable Agricultural Residue Removal at the Subfield Scale, David J. Muth Jr., Douglas S. McCorkle, Joshua B. Koch, and Kenneth M. Bryden

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Bulk Electronic Structure of Quasicrystals, J. Nayak, M. Maniraj, Abhishek Rai, Sanjay Singh, Parasmani Rajput, A. Gloskovskii, J. Zegenhagen, Deborah L. Schlagel, Thomas A. Lograsso, K. Horn, and S. R. Barman

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Effect of deviation from stoichiometric composition on structural and magnetic properties of cobalt ferrite, CoxFe3−xO4 (x = 0.2 to 1.0), Cajetan Ikenna Nlebedim, J. E. Snyder, A. J. Moses, and David C. Jiles

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Surface and Particle-Size Effects on Hydrogen Desorption from Catalyst-Doped MgH2, J. M. Reich, Lin-Lin Wang, and Duane D. Johnson

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Tetragonal magnetostriction and magnetoelastic coupling in Fe-Al, Fe-Ga, Fe-Ge, Fe-Si, Fe-Ga-Al, and Fe-Ga-Ge alloys, J. B. Restorff, M. Wun-Fogle, K. B. Hathaway, A. E. Clark, Thomas A. Lograsso, and G. Petculescu

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Magnetic and structural transitions in the iron-chalcogenide high-Tc superconductor: K0.8Fe1.76Se2.00, W. N. Rowan-Weetaluktuk, D. H. Ryan, J. M. Cadogan, R. Hu, Sergey L. Bud'ko, and Paul C. Canfield

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Spin-Valve-Like Magnetoresistance in Mn2NiGa at Room Temperature, Sanjay Singh, R. Rawat, S. Esakki Muthu, S. W. D'Souza, E. Suard, A. Senyshyn, S. Banik, P. Rajput, S. Bhardwaj, A. M. Awasthi, Rajeev Ranjan, S. Arumugam, Deborah L. Schlagel, Thomas A. Lograsso, Aparna Chakrabarti, and S. R. Barman

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A Comprehensive Search for Stable Pt–Pd Nanoalloy Configurations and Their Use as Tunable Catalysts, Teck L. Tan, Lin-Lin Wang, Duane D. Johnson, and Kewu Bai

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Functional Mesoporous Silica Nanoparticles for the Selective Sequestration of Free Fatty Acids from Microalgal Oil, Justin Scott Valenstein, Kapil Kandel, Forrest Melcher, Igor I. Slowing, Victor S.-Y. Lin, and Brian G. Trewyn

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Anisotropic magnetic deflagration in single crystals of Gd5Ge4, S. Vélez, J. M. Hernandez, A. García-Santiago, J. Tejada, Vitalij K. Pecharsky, Karl A. Gschneidner Jr., Deborah L. Schlagel, Thomas A. Lograsso, and P. V. Santos

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Schloegl’s second model for autocatalysis on hypercubic lattices: Dimension dependence of generic two-phase coexistence, Chi-Jen Wang, Da-Jiang Liu, and James W. Evans

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Conversion Reactions in Surface-Functionalized Mesoporous Materials: Effect of Restricted Transport and Catalytic Site Distribution, Jing Wang, David Ackerman, Kapil Kandel, Igor I. Slowing, Marek Pruski, and James W. Evans

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Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au, Lin-Lin Wang, Teck L. Tan, and Duane D. Johnson

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A phase-field model for phase transformations in glass-forming alloys, Tao Wang and Ralph E. Napolitano

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Perturbation theory of solid-liquid interfacial free energies of bcc metals, Vadim B. Warshavsky and Xueyu Song

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Photonic crystal: energy-related applications, Zhuo Ye, Joong Mok Park, Kristen P. Constant, Tae Guen Kim, and Kai-Ming Ho

Submissions from 2011

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Boundary Conditions for Burton–Cabrera–Frank Type Step-Flow Models: Coarse-Graining of Discrete 2D Deposition-Diffusion Equations, David M. Ackerman and James W. Evans

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Catalytic conversion reactions mediated by single-file diffusion in linear nanopores: Hydrodynamic versus stochastic behavior, David M. Ackerman, Jing Wang, Joseph H. Wendel, Da-Jiang Liu, Marek Pruski, and James W. Evans

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Chemically Mediated Quantum Criticality in NbFe2, Aftab Alam and Duane D. Johnson

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Efficient isoparametric integration over arbitrary space-filling Voronoi polyhedra for electronic structure calculations, Aftab Alam, Suffian N. Khan, Brian G. Wilson, and Duane D. Johnson

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Accurate and fast numerical solution of Poisson's equation for arbitrary, space-filling Voronoi polyhedra: Near-field corrections revisited, Aftab Alam, Brian G. Wilson, and Duane D. Johnson

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Millimeter-wave study of London penetration depth temperature dependence in Ba(Fe0.926Co0.074)2As2 single crystal, A. A. Barannik, N. T. Cherpak, Ni Ni, Makariy A. Tanatar, S. A. Vitusevich, V. N. Skresanov, Paul C. Canfield, Ruslan Prozorov, V. V. Glamazdin, and K. I. Torokhtii

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Nanodomains due to Phason Defects at a Quasicrystal Surface, T. Duguet, Barış Ünal, J. Ledieu, J.-M. Dubois, V. Fournée, and Patricia A. Thiel

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Spatially Resolved Distribution Function and the Medium-Range Order in Metallic Liquid and Glass, X. W. Fang, Cai-Zhuang Wang, S. G. Hao, Matthew J. Kramer, Yongxin Yao, Mikhail I. Mendelev, Z. J. Ding, Ralph E. Napolitano, and Kai-Ming Ho