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Submissions from 2018

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Phase field study of surface-induced melting and solidification from a nanovoid: Effect of dimensionless width of void surface and void size, Anup Basak and Valery I. Levitas

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Effects of Ag and Zr solutes on dislocation emission from Σ11(332)[110] symmetric tilt grain boundaries in Cu: Bigger is not always better, Valery Borovikov, Mikhail I. Mendelev, and Alexander H. King

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Emergent magnetic degeneracy in iron pnictides due to the interplay between spin-orbit coupling and quantum fluctuations, Morten H. Christensen, Peter P. Orth, Brian M. Andersen, and Rafael M. Fernandes

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Magnetic phase diagram of the iron pnictides in the presence of spin-orbit coupling: Frustration between C2 and C4 magnetic phases, Morten H. Christensen, Peter P. Orth, Brian M. Andersen, and Rafael M. Fernandes

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Impact of damping on superconducting gap oscillations induced by intense Terahertz pulses, Tianbai Cui, Xu Yang, Chirag Vaswani, Jigang Wang, Rafael M. Fernandes, and Peter Orth

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Intertwined vestigial order in quantum materials: nematicity and beyond, Rafael M. Fernandes, Peter P. Orth, and Jorg Schmalian

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Magnetic properties of single crystalline itinerant ferromagnet AlFe2B2, Tey Lamichhane, Li Xiang, Qisheng Lin, Tribhuwan Pandey, David S. Parker, Tae-Hoon Kim, Lin Zhou, Matthew J. Kramer, Sergey L. Bud’ko, and Paul C. Canfield

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Driven dissipative dynamics and topology of quantum impurity systems, Karyn Le Hur, Loïc Henriet, Loïc Herviou, Kirill Plekhanov, Alexandru Petrescu, Tal Goren, Marco Schiro, Christophe Mora, and Peter P. Orth

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Controlling competing orders via nonequilibrium acoustic phonons: Emergence of anisotropic effective electronic temperature, Michael Schütt, Peter Orth, Alex Levchenko, and Rafael M. Fernandes

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Nodeless superconductivity in type-II Dirac semimetal PdTe2: low-temperature London penetration depth and symmetry analysis, Sera m Teknowijoyo, Na Hyun Jo, Mathias S. Scheurer, Makariy A. Tanatar, Kyuil Cho, Sergey L. Bud’ko, Peter Orth, Paul C. Canfield, and Ruslan Prozorov

Submissions from 2017

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Tracer Counterpermeation Analysis of Diffusivity in Finite-length Nanopores with and without Single-file Dynamics, David Ackerman and James W. Evans

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Topology of a dissipative spin: Dynamical Chern number, bath-induced nonadiabaticity, and a quantum dynamo effect, Loıc Henriet, Antonio Sclocchi, Peter P. Orth, and Karyn Le Hur

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Nematic fluctuations and phase transitions in LaFeAsO: A Raman scattering study, U. F. Kaneko, P. F. Gomes, A. F. García-Flores, J.-Q. Yan, Thomas A. Lograsso, G. E. Barberis, David Vaknin, and E. Granado

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Thickness-dependent energetics for Pb adatoms on low-index Pb nanofilm surfaces: First-principles calculations, Wei Li, Li Huang, Raj Ganesh S. Pala, Guang-Hong Lu, Feng Liu, James W. Evans, and Yong Han

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Enhanced nematic fluctuations near the Mott insulating phase of high-Tc cuprates, Peter P. Orth, Bhilahari Jeevanesan, Rafael M. Fernandes, and Jorg Schmalian

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Magnetic Fluctuations, Precursor Phenomena, and Phase Transition in MnSi under a Magnetic Field, C. Pappas, L. J. Bannenberg, E. Lelièvre-Berna, F. Qian, C. D. Dewhurst, R. M. Dalgliesh, Deborah L. Schlagel, Thomas A. Lograsso, and P. Falus

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Suppression of magnetostructural transition on GdSiGe thin film after thermal cyclings, A. L. Pires, J. H. Belo, I. T. Gomes, Ravi L. Hadimani, Deborah L. Schlagel, Thomas A. Lograsso, David C. Jiles, A. M. L. Lopes, J. P. Araújo, and A. M. Pereira

Submissions from 2016

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Laser angle-resolved photoemission as a probe of initial state k(z) dispersion, final-state band gaps, and spin texture of Dirac states in the Bi2Te3 topological insulator, Minna Arrala, Hasnain Hafiz, Daixiang Mou, Yun Wu, Rui Jiang, Trevor Riedemann, Thomas A. Lograsso, Bernardo Barbiellini, Adam Kaminski, Arun Bansil, and Matti Lindroos

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Comparison of S-adsorption on (111) and (100) facets of Cu nanoclusters, Jeffrey S. Boschen, Jiyoung Lee, Theresa L. Windus, James W. Evans, Patricia A. Thiel, and Da-Jiang Liu

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Energy gap evolution across the superconductivity dome in single crystals of (Ba1−xKx)Fe2As2, Kyuil Cho, Marcin Kończykowski, Serafim Teknowijoyo, Makariy A. Tanatar, Yong Liu, Thomas A. Lograsso, Warren E. Straszheim, Vivek Mishra, Saurabh Maiti, Peter J. Hirschfeld, and Ruslan Prozorov

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Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties, Enamullah, D. D. Johnson, K. G. Suresh, and Aftab Alam

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Large energy product enhancement in perpendicularly coupled MnBi/CoFe magnetic bilayers, T. R. Gao, L. Fang, S. Fackler, S. Maruyama, X. H. Zhang, L. L. Wang, T. Rana, P. Manchanda, A. Kashyap, K. Janicka, A. L. Wysocki, A. T. N'Diaye, E. Arenholz, J. A. Borchers, B. J. Kirby, B. B. Maranville, K. W. Sun, M. J. Kramer, V. P. Antropov, D. D. Johnson, R. Skomski, J. Cui, and I. Takeuchi

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Catalytic conversion in nanoporous materials: Concentration oscillations and spatial correlations due to inhibited transport and intermolecular interactions, Andrés García and James W. Evans

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Point island models for nucleation and growth of supported nanoclusters during surface deposition, Yong Han, Émilie Gaudry, Tiago J. Oliveira, and James W. Evans

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Capture zone area distributions for nucleation and growth of islands during submonolayer deposition, Yong Han, Maozhi Li, and James W. Evans

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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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Origin of magnetic anisotropy in doped Ce2Co17 alloys, Liqin Ke, D. A. Kukusta, and Duane D. Johnson

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Big Area Additive Manufacturing of High Performance Bonded NdFeB Magnets, Li Ling; Angelica Tirado; I. C. Nlebedim; Orlando Rios; Brian Post; Vlastimil Kunc; R. R. Lowden; Edgar Lara-Curzio; Magnet Applications, Inc.; Magnet Applications, Inc.; Thomas A. Lograsso; and M. Parans Paranthaman

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Polarized Light Microscopy Study on the Reentrant Phase Transition in a (Ba1-xKx) Fe2As2 Single Crystal with x=0.24, Yong Liu, Makariy A. Tanatar, Erik I. Timmons, and Thomas A. Lograsso

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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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Submonolayer Ag films on Fe(100): A first-principles analysis of energetics controlling adlayer thermodynamics and kinetics, Wei Li, Li Huang, James W. Evans, and Yong Han

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Ultrahigh Sensitivity of Anomalous Hall Effect Sensor Based on Cr-Doped Bi2Te3 Topological Insulator Thin Films, Y. Ni, Zhao Zhang, Cajetan I. Nlebedim, and David C. Jiles

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(Magneto)caloric refrigeration: is there light at the end of the tunnel?, Vitalij K. Pecharsky, Jun Cui, and Duane D. Johnson

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Itinerant and Localized Magnetization Dynamics in Antiferromagnetic Ho, L. Rettig, C. Dornes, N. Thielemann-Kühn, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, H. Zabel, Deborah L. Schlagel, Thomas A. Lograsso, M. Chollet, A. Robert, M. Sikorski, S. Song, J. M. Glownia, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, S. L. Johnson, and U. Staub

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Better band gaps with asymptotically corrected local exchange potentials, Prashant Signh, Manoj K. Harbola, M. Hemanadhan, Abhijit Mookerjee, and D. D. Johnson

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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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Towards Direct Synthesis of Alane: A Predicted Defect-Mediated Pathway Confirmed Experimentally, Lin-Lin Wang, A. Herwadkar, J. M. Reich, Duane D. Johnson, S. D. House, P. Peña-Martin, A. Rockett, I. M. Robertson, S. Gupta, and Vitalij K. Pecharsky

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Iron Ion and Iron Hydroxide Adsorption to Charge-Neutral Phosphatidylcholine Templates, Wenji Wang, Honghu Zhang, Shuren Feng, Josue San Emeterio, Surya K. Mallapragada, and David Vaknin

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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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Dirac node arcs in PtSn4, Yun Wu, Lin-Lin Wang, Eundeok Mun, Duane D. Johnson, Daixiang Mou, Lunan Huang, Youngbin Lee, Serguei 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

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Permeability and kinetic coefficients for mesoscale BCF surface step dynamics: Discrete two-dimensional deposition-diffusion equation analysis, Renjie Zhao, James W. Evans, and Tiago J. Oliveira

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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Table-like magnetocaloric effect in Gd56Ni15Al27Zr2 alloy and its field independence feature, E. Agurgo Balfour, Z. Ma, F. Hu, Ravi L. Hadimani, David C. Jiles, L. Wang, Y. Luo, and S. F. Wang

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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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Effects of Schmid factor and slip nucleation on deformation mechanism in columnar-grained nanotwinned Ag and Cu, Valery Borovikov, Mikhail I. Mendelev, Alexander H. King, and Richard Lesar

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Effect of stacking fault energy on mechanism of plastic deformation in nanotwinned FCC metals, Valery Borovikov, Mikhail I. Mendelev, Alexander H. King, and Richard A. Lesar

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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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Single-crystal X-ray diffraction and resonant X-ray magnetic scattering at helium-3 temperatures in high magnetic fields at beamline P09 at PETRA III, S. Francoual, J. Strempfer, Cryogenic Ltd., Yong Liu, A. Skaugen, S. Poli, J. Blume, J. Wolff-Fabris, Paul C. Canfield, and Thomas A. Lograsso

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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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Influence of Mn Concentration on Magnetic Topological Insulator MnxBi2−xTe3 Thin-Film Hall-Effect Sensor, Ravi L. Hadimani, S. Gupta, S. M. Harstad, Vitalij K. Pecharsky, and David C. Jiles

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Investigation of Room Temperature Ferromagnetic Nanoparticles of Gd5Si4, Ravi L. Hadimani, S. Gupta, S. M. Harstad, Vitalij K. Pecharsky, and David C. Jiles

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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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Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations, Yong Han and James W. Evans

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Directing Anisotropic Assembly of Metallic Nanoclusters by Exploiting Linear Trio Interactions and Quantum Size Effects: Au Chains on Ag(100) Thin Films, Yong Han and James W. Evans

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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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Transitions between strongly correlated and random steady-states for catalytic CO-oxidation on surfaces at high-pressure, Da-Jiang Liu and James W. Evans

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Kinetic Monte Carlo Simulation of Statistical Mechanical Models and Coarse-Grained Mesoscale Descriptions of Catalytic Reaction–Diffusion Processes: 1D Nanoporous and 2D Surface Systems, Da-Jiang Liu, Andrés Garcia, Jing Wang, David M. Ackerman, Chi-Jen Wang, and James W. Evans

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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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Growth morphology and properties of metals on graphene, Xiaojie Liu, Yong Han, James W. Evans, Albert K. Engstfeld, R. Juergen Behm, Michael C. Tringides, Myron Hupalo, Hai-Qing Lin, Li Huang, Kai-Ming Ho, David Appy, Patricia A. Thiel, and Cai-Zhuang Wang

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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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Unoccupied electronic structure of Ni2MnGa ferromagnetic shape memory alloy, M. Maniraj, S. W. D′Souza, Abhishek Rai, Deborah L. Schlagel, Thomas A. Lograsso, Aparna Chakrabarti, and S. R. Barman

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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

Optimization of strength and ductility in nanotwinned ultra-fine grained Ag: Twin density and grain orientations, R. T. Ott, J. Geng, M. F. Besser, M. J. Kramer, Y. M. Wang, E. S. Park, Richard A. Lesar, and Alexander H. King

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Annealing influence on the magnetostructural transition in Gd5Si1.3Ge2.7 thin films, A. L. Pires, J. H. Belo, I. T. Gomes, R. L. Hadimani, David C. Jiles, L .Fernandes, P. B. Tavares, J. P. Araújo, A. M. L. Lopes, and A. M. Pereira

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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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Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability, Chi-Jen Wang, Da-Jiang Liu, and James W. Evans

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C60-induced Devil's Staircase transformation on a Pb/Si(111) wetting layer, Lin-Lin Wang, Duane D. Johnson, and Michael C. Tringides

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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

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Refined BCF-type boundary conditions for mesoscale surface step dynamics, Renjie Zhao, David M. Ackerman, and James W. Evans

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