Submissions from 2015
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
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
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
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
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
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
C60-induced Devil's Staircase transformation on a Pb/Si(111) wetting layer, Lin-Lin Wang, Duane D. Johnson, and Michael C. Tringides
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
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
Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure, Nikolai A. Zarkevich and Duane D. Johnson
Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes, Nikolai A. Zarkevich and Duane D. Johnson
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
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
Refined BCF-type boundary conditions for mesoscale surface step dynamics, Renjie Zhao, David M. Ackerman, and James W. Evans
Submissions from 2014
Mixed valency and site-preference chemistry for cerium and its compounds: A predictive density-functional theory study, Aftab Alam and Duane D. Johnson
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
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
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
Surface Affinity of the Hydronium Ion: The Effective Fragment Potential and Umbrella Sampling, Kurt Ryan Brorsen, Spencer Pruitt, and Mark S. Gordon
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
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
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
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
Evolution of Griffith's phase in La0.4Bi0.6Mn1−xTixO3 perovskite oxide, Vijaylakshmi Dayal, Kumar V. Punith, Ravi L. Hadimani, and David C. Jiles
Thermodynamics of the ferromagnetic phase transition in nearly half metallic CoS2 at high pressures, F. S. Elkin, I. P. Zibrov, A. P. Novikov, S. S. Khasanov, V. A. Sidorov, A. E. Petrova, Thomas A. Lograsso, J. D. Thompson, and S. M. Stishov
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
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
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
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
Influence of composition and heat treatment on damping and magnetostrictive properties of Fe–18%(Ga + Al) alloys, I. S. Golovin, V. V. Palacheva, V. Yu. Zadorozhnyy, J. Zhu, H. Jiang, J. Cifre, and Thomas A. Lograsso
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
Theoretical Calculation of the Melting Curve of Cu-Zr Binary Alloys, Koralagamage Gunawardana, Seth R. Wilson, Mikhail I. Mendelev, and Xueyu Song
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
Real-Time Ab Initio KMC Simulation of the Self-Assembly and Sintering of Bimetallic Epitaxial Nanoclusters: Au + Ag on Ag(100), Yong Han, Da-Jiang Liu, and James W. Evans
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
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
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
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
Fermi surfaces and phase stability of Ba(Fe1−xMx)2As2 (M=Co,Ni,Cu,Zn), Suffian N. Khan, Aftab Alam, and Duane D. Johnson
Lifshitz Transition and Chemical Instabilities in Ba1−xKxFe2As2 Superconductors, Suffian N. Khan and Duane D. Johnson
Evolution of London penetration depth with scattering in single crystals of K1-xNaxFe2As2, H. Kim, Makariy A. Tanatar, Yong Liu, Zachary Cole Sims, Chenglin Zhang, Pengcheng Dai, Thomas A. Lograsso, and Ruslan Prozorov
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
Dissociative adsorption of O2 on unreconstructed metal (100) surfaces: Pathways, energetics, and sticking kinetics, Da-Jiang Liu and James W. Evans
Statistical mechanical models for dissociative adsorption of O2 on metal(100) surfaces with blocking, steering, and funneling, Da-Jiang Liu and James W. Evans
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
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
Comprehensive scenario for single-crystal growth and doping dependence of resistivity and anisotropic upper critical fields in(Ba1-xKx)Fe2As2 (0.22 <= x <= 1), Yong Liu, Makariy A. Tanatar, Warren E. Straszheim, Brandt Jensen, Kevin W. Dennis, R. W. McCallum, Vladimir G. Kogan, Ruslan Prozorov, and Thomas A. Lograsso
Raman studies of nearly half-metallic ferromagnetic CoS2, S. G. Lyapin, A. N. Utyuzh, A. E. Petrova, A. P. Novikov, Thomas A. Lograsso, and S. M. Stishov
Unoccupied electronic states of icosahedral Al-Pd-Mn quasicrystals: Evidence of image potential resonance and pseudogap, M. Maniraj, Abhishek Rai, S. R. Barman, M. Krajčí, Deborah L. Schlagel, Thomas A. Lograsso, and K. Horn
Structural and magnetic properties of Ti4+/Co2+ co-substituted cobalt ferrite, Cajetan Ikenna Nlebedim, Kevin W. Dennis, R. William McCallum, and David C. Jiles
Dependence of the magnetostrictive properties of cobalt ferrite on the initial powder particle size distribution, Cajetan Ikenna Nlebedim and David C. Jiles
Temperature dependence of magnetic properties of heat treated cobalt ferrite, Cajetan Ikenna Nlebedim, Y. Melikhov, and David C. Jiles
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
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
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
H2 Desorption from MgH2 Surfaces with Steps and Catalyst-Dopants, J. M. Reich, Lin-Lin Wang, and Duane D. Johnson
MgAuGa and MgAu2Ga: first representatives of the Mg-Au-Ga system, Volodymyr Smetana, John D. Corbett, and Gordon J. Miller
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
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
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
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
Configurational Thermodynamics of Alloyed Nanoparticles with Adsorbates, Lin-Lin Wang, Teck L. Tan, and Duane D. Johnson
Shape-Memory Transformations of NiTi: Minimum-Energy Pathways between Austenite, Martensites, and Kinetically Limited Intermediate States, Nikolai A. Zarkevich and Duane D. Johnson
Stable atomic structure of NiTi austenite, Nikolai A. Zarkevich and Duane D. Johnson
Anisotropic thermal expansion in molecular solids: Theory and experiment on LiBH4, Nikolai A. Zarkevich, E. H. Majzoub, and Duane D. Johnson
Anomalous magneto-structural behavior of MnBi explained: A path towards an improved permanent magnet, Nikolai A. Zarkevich, Linlin Wang, and Duane D. Johnson
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
Site-preference and valency for rare-earth sites in (R-Ce)2Fe14B magnets, Aftab Alam, Mahmud Khan, R. William McCallum, and Duane D. Johnson
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
Thermal expansion of CaFe2As2: Effect of cobalt doping and postgrowth thermal treatment, Sergey L. Bud'ko, Sheng Ran, and Paul C. Canfield
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
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
Fine structure observation in magnetostriction near the transition temperature in Gd5Si1.95Ge2.05, Ravi L. Hadimani, Y. Melikhov, and David C. Jiles
Growth and characterisation of Gd5(SixGe1−x)4 thin film, Ravi L. Hadimani, Cajetan Ikenna Nlebedim, Y. Melikhov, and David C. Jiles
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
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
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
Chapter 14 – Evolutionary Algorithms Applied to Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery vs. Data Searching, Duane D. Johnson
Analysis of Writing Inks on Paper Using Direct Analysis in Real Time Mass Spectrometry, Roger W. Jones and John Frederick McClelland
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
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
Supported Hybrid Enzyme-Organocatalysts for Upgrading the Carbon Content of Alcohols, Kapil Kandel, Stacey Marie Althaus, Marek Pruski, and Igor I. Slowing
Bifunctional Adsorbent-Catalytic Nanoparticles for the Refining of Renewable Feedstocks, Kapil Kandel, Conerd Frederickson, Erica A. Smith, Young-Jin Lee, and Igor I. Slowing
Low-energy planar magnetic defects in BaFe2As2: Nanotwins, twins, antiphase, and domain boundaries, Suffian N. Khan, Aftab Alam, and Duane D. Johnson
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
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
Suppression of ferromagnetism in the LaVxCr1−xGe3 system, Xiao Lin, Valentin Taufour, Sergey L. Bud'ko, and Paul C. Canfield
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
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
A Proposed Implementation of Tarjan's Algorithm for Scheduling the Solution Sequence of Systems of Federated Models, Gabriel S. McNunn and Kenneth M. Bryden
Sustainable agricultural residue removal for bioenergy: A spatially comprehensive US national assessment, David J. Muth Jr., Kenneth M. Bryden, and R. G. Nelson
Structural, magnetic, and magnetoelastic properties of magnesium substituted cobalt ferrite, Cajetan Ikenna Nlebedim, Ravi L. Hadimani, Ruslan Prozorov, and David C. Jiles
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
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
Coil optimization for electromagnetic levitation using a genetic like algorithm, Zachary L. Royer, Carl Tackes, Richard A. LeSar, and Ralph E. Napolitano
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
Stability maps to predict anomalous ductility in B2 materials, Ruoshi Sun and Duane D. Johnson
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
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
