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Submissions from 2016

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Intrinsic magnetic properties in R(Fe1−xCox)11TiZ(R=Yand Ce;Z=H,C,and N), Liqin Ke and Duane D. Johnson

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Formation mechanism of superconducting phase and its three-dimensional architecture in pseudo-single-crystal KxFe2−ySe2, Yong Liu, Qingfeng Xing, Warren E. Straszheim, Jeff Marshman, Pai Pedersen, Richard McLaughlin, and Thomas A. Lograsso

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Ferromagnetic Quantum Critical Point Avoided by the Appearance of Another Magnetic Phase in LaCrGe3 under Pressure, Valentin Taufour, Udhara S. Kaluarachchi, Rustem Khasanov, Manh Cuong Nguyen, Zurab Guguchia, Pabitra Kumar Biswas, Pietro Bonfà, Roberto De Renzi, Xiao Lin, Stella K. Kim, Eun Deok Mun, Hyunsoo Kim, Yuji Furukawa, Cai-Zhuang Wang, Kai-Ming Ho, Sergey L. Bud'ko, and Paul C. Canfield

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Asymmetric mass acquisition in LaBi: Topological semimetal candidate, Yun Wu, Tai Kong, Lin-Lin Wang, Duane D. Johnson, Daixiang Mou, Lunan Huang, Benjamin Schrunk, Sergey L. Bud'ko, Paul C. Canfield, and Adam Kaminski

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Titanium α−ω phase transformation pathway and a predicted metastable structure, Nikolai A. Zarkevich and Duane D. Johnson

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Field-temperature phase diagram and entropy landscape of CeAuSb2, Lishan Zhao, Edward A. Yelland, Jan A. Bruin, Ilya Sheikin, Paul C. Canfield, Veronika Fritsch, Hideaki Sakai, Andrew P. Mackenzie, and Clifford W. Hicks

Submissions from 2015

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Origin of spin gapless semiconductor behavior in CoFeCrGa: Theory and Experiment, Lakhan Bainsla, A. I. Mallick, M. Manivel Raja, A. A. Coelho, A. K. Nigam, Duane D. Johnson, Aftab Alam, and K. G. Suresh

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Preface: Special Topic on Supramolecular Self-Assembly at Surfaces, Ludwig Bartels, Karl-Heinz Ernst, Hong-Jun Gao, and Patricia A. Thiel

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The Melting Temperature of Liquid Water with the Effective Fragment Potential, Kurt Ryan Brorsen, Soohaeng Y. Willow, Sotiris S. Xantheas, and Mark S. Gordon

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Conformations of Organophosphine Oxides, Nuwan De Silva, Federico Zahariev, Benjamin P. Hay, Mark S. Gordon, and Theresa Lynn Windus

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Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory, Koralagamage Gunawardana and Xueyu Song

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Second order phase transition temperature of single crystals of Gd5Si1.3Ge2.7 and Gd5Si1.4Ge2.6, Ravi L. Hadimani, Yevgen Melikhov, Deborah L. Schlagel, Thomas A. Lograsso, Kevin W. Dennis, R. William McCallum, and David C. Jiles

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Gd5(Si,Ge)4 thin film displaying large magnetocaloric and strain effects due to magnetostructural transition, Ravi L. Hadimani, Joao H. B. Silva, Andre M. Pereira, Devo L. Schlagel, Thomas A. Lograsso, Yang Ren, David C. Jiles, and Joao P. Araújo

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Rhombohedral magnetostriction in dilute iron (Co) alloys, Nicholas J. Jones, Gabriela Petculescu, Marilyn Wun-Fogle, James B. Restorff, Arthur E. Clark, Kristi B. Hathaway, Deborah L. Schlagel, and Thomas A. Lograsso

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Superconductivity versus structural phase transition in the closely related Bi2Rh3.5S2 and Bi2Rh3S2, Udhara S. Kaluarachchi, Weiwei Xie, Qisheng Lin, Valentin Taufour, Sergey L. Bud'ko, Gordon J. Miller, and Paul C. Canfield

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Synergistic Interaction between Oxides of Copper and Iron for Production of Fatty Alcohols from Fatty Acids, Kapil Kandel, Umesh Chaudhary, Nicholas C. Nelson, and Igor I. Slowing

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Specific heat investigation for line nodes in heavily overdoped Ba1−xKxFe2As2, J. S. Kim, G. R. Stewart, Yong Liu, and Thomas A. Lograsso

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Imprinting bulk amorphous alloy at room temperature, Song-Yi Kim, Eun-Soo Park, Ryan T. Ott, T. A. Lograsso, Moo-young Huh, Do-Hyang Kim, Jürgen Eckert, and Min-Ha Lee

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Dynamic Nuclear Polarization Solid-State NMR in Heterogeneous Catalysis Research, Takeshi Kobayashi, Frédéric A. Perras, Igor I. Slowing, Aaron D. Sadow, and Marek Pruski

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The (111) Surface of NaAu2: Structure, Composition, and Stability, Emma Jane Kwolek, Roladn Widmer, Oliver Gröning, Okan Deniz, Holly L. Walen, Chad D. Yuen, Wenyu Huang, Deborah L. Schlagel, Mark Wallingford, and Patricia A. Thiel

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Phase transition in bulk single crystals and thin films of VO2 by nanoscale infrared spectroscopy and imaging, Mengkun Liu, Aaron J. Sternbach, Martin Wagner, Tetiana V. Slusar, Sergey L. Bud'ko, Salinporn Kittiwatanakul, M. M. Qazilbash, Alexander McLeod, Zhe Fei, Elsa Abreu, Jingdi Zhang, Michael Goldflam, Siyuan Dai, Guang-Xin Ni, Jiwei Lu, Hans A. Bechtel, Michael C. Martin, Markus B. Raschke, Richard D. Averitt, Stuart A. Wolf, Hyun-Tak Kim, Paul C. Canfield, and D. N. Basov

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Effects of Zn additions to highly magnetoelastic FeGa alloys, Thomas A. Lograsso, Nicholas J. Jones, Deborah L. Schlagel, Gabriela Petculescu, Marilyn Wun-Fogle, James B. Restorff, Arthur E. Clark, and Kristi B. Hathaway

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Deep brain transcranial magnetic stimulation using variable “Halo coil” system, Y. Meng, Ravi L. Hadimani, Lawrence J. Crowther, Z. Xu, and J. Qu

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Selective Hydrogenation of Phenol Catalyzed by Palladium on High- Surface-Area Ceria at Room Temperature and Ambient Pressure, Nicholas C. Nelson, Juan Sebastian Manzano, Aaron D. Sadow, Steven H. Overbury, and Igor I. Slowing

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Influence of Ga-concentration on the electrical and magnetic properties of magnetoelectric CoGaxFe2− xO4/BaTiO3 composite, Yan Ni, Zhen Zhang, Cajetan I. Nlebedim, and David C. Jiles

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Ferromagnetism of magnetically doped topological insulators in CrxBi2− xTe3 thin films, Yan Ni, Z. Zhang, Ikenna C. Nlebedim, M. Ravi Hadimani, Gary L. Tuttle, and David C. Jiles

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Thermal effects on the magnetic properties of titanium modified cobalt ferrite, Ikenna C. Nlebedim and David C. Jiles

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Analysis of ringing effects due to magnetic core materials in pulsed nuclear magnetic resonance circuits, Neelam G. Prabhu Gaunkar, N. R. Y. Bouda, Ikenna C. Nlebedim, Ravi L. Hadimani, I. Bulu, K. Ganesan, Y. Q. Song, Mani Mina, and David C. Jiles

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Atomic short-range order and incipient long-range order in high-entropy alloys, Prashant Signh, Andrei V. Smirnov, and Duane D. Johnson

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Cation-Poor Complex Metallic Alloys in Ba(Eu)–Au–Al(Ga) Systems: Identifying the Keys that Control Structural Arrangements and Atom Distributions at the Atomic Level, Volodymyr Smetana, Simon Steinberg, Yaroslav Mudryk, Vitalij K. Pecharsky, Gordon J. Miller, and Anja V. Mudring

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Platinum Nanoparticle During Electrochemical Hydrogen Evolution: Adsorbate Distribution, Active Reaction Species, and Size Effect, Teck L. Tan, Lin-Lin Wang, Jia Zhang, Duane D. Johnson, and Kewu Bai

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Cu2S3 complex on Cu(111) as a candidate for mass transport enhancement, Holly L. Walen, Da-Jiang Liu, Junepyo Oh, Hyunseob Lim, James W. Evans, Christine M. Aikens, Yousoo Kim, and Patricia A. Thiel

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Reconstruction of steps on the Cu(111) surface induced by sulfur, Holly L. Walen, Da-Jiang Liu, Junepyo Oh, Hyunseob Lim, James W. Evans, Yousoo Kim, and Patricia A. Thiel

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Self-organization of S adatoms on Au(111): √3R30° rows at low coverage, Holly L. Walen, Da-Jiang Liu, Junepyo Oh, Hyunseob Lim, James W. Evans, Yousoo Kim, and Patricia A. Thiel

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Magnetic and structural transitions in La0.4Na0.6Fe2As2 single crystals, J.-Q. Yan, S. Nandi, B. Saparov, P. Čermák, Y. Xiao, Y. Su, W. T. Jin, A. Schneidewind, Th. Brückel, R. W. McCallum, T. A. Lograsso, B. C. Sales, and D. G. Mandrus

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Coexistence pressure for a martensitic transformation from theory and experiment: Revisiting the bcc-hcp transition of iron under pressure, Nikolai A. Zarkevich and Duane D. Johnson

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Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure, Nikolai A. Zarkevich and Duane D. Johnson

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Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes, Nikolai A. Zarkevich and Duane D. Johnson

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Role Of CO2 As a Soft Oxidant For Dehydrogenation of Ethylbenzene to Styrene over a High-Surface-Area Ceria Catalyst, Li Zhang, Nicholas C. Nelson, Aaron D. Sadow, Igor I. Slowing, and Steven H. Overbury

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Neutron-Scattering Measurements of Spin Excitations in LaFeAsO and Ba(Fe0.953Co0.047)2As2: Evidence for a Sharp Enhancement of Spin Fluctuations by Nematic Order, Qiang Zhang, Rafael M. Fernandes, Jagat Lamsal, Jiaqiang Yan, Songxue Chi, Gregory S. Tucker, Daniel K. Pratt, Jeffrey W. Lynn, R. William McCallum, Paul C. Canfield, Thomas A. Lograsso, Alan I. Goldman, David Vaknin, and Robert J. McQueeney

Submissions from 2014

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Mixed valency and site-preference chemistry for cerium and its compounds: A predictive density-functional theory study, Aftab Alam and Duane D. Johnson

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Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism, Aftab Alam, Suffian N. Khan, Andrei V. Smirnov, D. M. Nicholson, and Duane D. Johnson

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High Resolution Time-of-Flight Mass Spectrometry Fingerprinting of Metabolites from Cecum and Distal Colon Contents of Rats Fed Resistant Starch, Timothy James Anderson, Roger W. Jones, Yongfeng Ai, Robert S. Houk, Jay-lin Jane, Yinsheng Zhao, Diane F. Birt, and John Frederick McClelland

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Transition metals on the (0001) surface of graphite: Fundamental aspects of adsorption, diffusion, and morphology, David Victor Appy, Huaping Lei, Cai-Zhuang Wang, Michael C. Tringides, Da-Jiang Liu, James W. Evans, and Patricia A. Thiel

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Surface Affinity of the Hydronium Ion: The Effective Fragment Potential and Umbrella Sampling, Kurt Ryan Brorsen, Spencer Pruitt, and Mark S. Gordon

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Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method, Kurt Ryan Brorsen, Federico Zahariev, Hiroya Nakata, Dmitri G. Fedorov, and Mark S. Gordon

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Heat capacity jump at Tc and pressure derivatives of superconducting transition temperature in the Ba1−xNaxFe2As2 (0.1≤x≤0.9) series, Sergey L. Bud'ko, Duck Young Chung, Daniel Bugaris, Helmut Claus, Mercouri G. Kanatzdis, and Paul C. Canfield

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Development of MnBi permanent magnet: Neutron diffraction of MnBi powder, J. Cui, J. P. Choi, G. Li, E. Polikarpov, J. Darsell, Matthew J. Kramer, Nikolai A. Zarkevich, Linlin Wang, Duane D. Johnson, M. Marinescu, Q. Z. Huang, N. V. Vuong, and J. Ping Liu

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Thermal stability of MnBi magnetic materials, J. Cui, J. P. Choi, G. Li, E. Polikarpov, J. Darsell, N. Overman, M. Olszta, D. Schreiber, M. Bowden, T. Droubay, Matthew J. Kramer, Nikolai A. Zarkevich, Linlin Wang, Duane D. Johnson, M. Marinescu, I. Takeuchi, Q. Z. Huang, H. Wu, H. Reeve, N. V. Vuong, and J. P. Liu

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Evolution of Griffith's phase in La0.4Bi0.6Mn1−xTixO3 perovskite oxide, Vijaylakshmi Dayal, Kumar V. Punith, Ravi L. Hadimani, and David C. Jiles

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Self-Organized Molecular Films with Long-Range Quasiperiodic Order, Vincent Fournée, Émilie Gaudry, Julian Ledieu, Marie-Cécile de Weerd, Dongmei Wu, and Thomas A. Lograsso

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Magnetocaloric effect in GdCoxAl2−x system for (0.15 ≤ x ≤ 1) compositions, H. Fu, M. Ravi Hadimani, Z. Ma, M. X. Wang, B. H. Teng, and David C. Jiles

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Suppression of electron correlations in the collapsed tetragonal phase of CaFe2As2 under ambient pressure demonstrated by As75 NMR/NQR measurements, Yuji Furukawa, B. Roy, S. Ran, Sergey L. Bud'ko, and Paul C. Canfield

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Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay of trans-Azomethane, Alexander Gaenko, Albert DeFusco, Sergey Aleksandrovich Varganov, Todd J. Martinez, and Mark S. Gordon

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Objective Comparison of Toolmarks from the Cutting Surfaces of Slip-Joint Pliers, Taylor Grieve, L. Scott Chumbley, Jim Kreiser, Max Morris, Laura Ekstrand, and Song Zhang

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Theoretical Calculation of the Melting Curve of Cu-Zr Binary Alloys, Koralagamage Gunawardana, Seth R. Wilson, Mikhail I. Mendelev, and Xueyu Song

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Growth and characterization of Pt-protected Gd5Si4 thin films, Ravi L. Hadimani, Yaroslav Mudryk, Timothy E. Prost, Vitalij K. Pecharsky, Karl A. Gschneidner Jr., and David C. Jiles

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Nonclassical “Explosive” Nucleation in Pb/Si(111) at Low Temperatures, Matthew T. Hershberger, Myron Hupalo, Patricia A. Thiel, Cai-Zhuang Wang, Kai-Ming Ho, and Michael C. Tringides

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Fermi surface reconstruction in (Ba1−xKx)Fe2As2 (0.44≤x≤1) probed by thermoelectric power measurements, Halyna Hodovanets, Yong Liu, Anton Jesche, Sheng Ran, Eun Deok Mun, Thomas A. Lograsso, Sergey L. Bud'ko, and Paul C. Canfield

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Enhancement of magnetocaloric effect in the Gd2Al phase by Co alloying, Z. Y. Huang, H. Fu, Ravi L. Hadimani, E. Agurgo Balfour, S. N. Dembele, B. H. Teng, and David C. Jiles

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Complex magnetic ordering in CeGe1.76 studied by neutron diffraction, Wageesha T. Jayasekara, W. Tian, Halyna Hodovanets, Paul C. Canfield, Andreas Kreyssig, and Alan I. Goldman

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Fermi surfaces and phase stability of Ba(Fe1−xMx)2As2 (M=Co,Ni,Cu,Zn), Suffian N. Khan, Aftab Alam, and Duane D. Johnson

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Lifshitz Transition and Chemical Instabilities in Ba1−xKxFe2As2 Superconductors, Suffian N. Khan and Duane D. Johnson

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Magnetic and transport properties of i-R-Cd icosahedral quasicrystals (R=Y,Gd-Tm), Tai Kong, Sergey L. Bud'ko, Anton Jesche, John McArthur, Andreas Kreyssig, Alan I. Goldman, and Paul C. Canfield

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Search for the Structure of a Sulfur-Induced Reconstruction on Cu(111), Da-Jiang Liu, Holly L. Walen, Junepyo Oh, James W. Evans, Yousoo Kim, and Patricia A. Thiel

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Crossover in the magnetic response of single-crystalline Ba1−xKxFe2As2 and Lifshitz critical point evidenced by Hall effect measurements, Yong Liu and Thomas A. Lograsso

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Structural and magnetic properties of Ti4+/Co2+ co-substituted cobalt ferrite, Cajetan Ikenna Nlebedim, Kevin W. Dennis, R. William McCallum, and David C. Jiles

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Dependence of the magnetostrictive properties of cobalt ferrite on the initial powder particle size distribution, Cajetan Ikenna Nlebedim and David C. Jiles

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Temperature dependence of magnetic properties of heat treated cobalt ferrite, Cajetan Ikenna Nlebedim, Y. Melikhov, and David C. Jiles

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Vapor-Phase Oxidation of Benzyl Alcohol Using Manganese Oxide Octahedral Molecular Sieves (OMS-2), Naftali N. Opembe, Curtis Guild, Cecil King'ondu, Nicholas C. Nelson, Igor I. Slowing, and Steven L. Suib

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Effect of Electron Irradiation on Superconductivity in Single Crystals of Ba(Fe1−xRux)2As2 (x=0.24), Ruslan Prozorov, M. Kończykowski, Makariy A. Tanatar, Alexander N. Thaler, Sergey L. Bud'ko, Paul C. Canfield, V. Mishra, and P. J. Hirschfeld

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Combined effects of transition metal (Ni and Rh) substitution and annealing/quenching on the physical properties of CaFe2As2, Sheng Ran, Sergey L. Bud'ko, Warren E. Straszheim, and Paul C. Canfield

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H2 Desorption from MgH2 Surfaces with Steps and Catalyst-Dopants, J. M. Reich, Lin-Lin Wang, and Duane D. Johnson

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MgAuGa and MgAu2Ga: first representatives of the Mg-Au-Ga system, Volodymyr Smetana, John D. Corbett, and Gordon J. Miller

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Upper critical field of KFe2As2 under pressure: A test for the change in the superconducting gap structure, Valentin Taufour, Neda Foroozani, Makariy A. Tanatar, Jinhyuk Lim, Udhara S. Kaluarachchi, Stella K. Kim, Yong Liu, Thomas A. Lograsso, Vladimir G. Kogan, Ruslan Prozorov, Sergey L. Bud'ko, James S. Schilling, and Paul C. Canfield

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Fragile antiferromagnetism in the heavy-fermion compound YbBiPt, Benjamin G. Ueland, Andreas Kreyssig, K. Prokeš, J. W. Lynn, L. W. Harriger, D. K. Pratt, D. K. Singh, T. W. Heitmann, S. Sauerbrei, Scott M. Saunders, E. D. Mun, Sergey L. Bud'ko, Robert J. McQueeney, Paul C. Canfield, and Alan I. Goldman

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Langevin and Fokker-Planck Analyses of Inhibited Molecular Passing Processes Controlling Transport and Reactivity in Nanoporous Materials, Chi-Jen Wang, David Ackerman, Igor I. Slowing, and James W. Evans

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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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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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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