2012 Publications

An ab initio study of the effect of charge doping on the 1D polymerization of C60 R. Poloni, A. San Miguel and M.V. Fernandez-Serra. J. Phys. Cond. Matt, 24, 095501 (2012).

Anomalous Nuclear Quantum Effects in Ice B. Pamuk, J. M. Soler, R. Ramirez, C. P. Herrero, P. W. Stephens, P. B. Allen, and M.V. Fernandez-SerraPhys. Rev. Lett. 108, 193003 (2012).

B. Clark, N. Ray, and X. Jiao, Surface Mesh Optimization, Adaption, and Untangling with High-Order Accuracy, In Proceedings of 21st International Meshing Roundtable, San Jose, CA, October 2012.

Bazhanova Z.G., Oganov A.R., Gianola O. (2012). Fe-C-H system at pressures of the Earth's inner core. Physics-Uspekhi 55, 489-497.

Boulfelfel S.E., Oganov A.R., Leoni S. (2012). Understanding the nature of "superhard graphite". Scientific Reports 2, art. 471.

D. R. Einstein, A. P. Kuprat, X. Jiao, J. P. Carson, D. M. Einstein, R. E. Jacob, and R. A. Corley. An Efficient Algorithm for Mapping Imaging Data to 3D Unstructured Grids in Computational Biomechanics, International Journal for Numerical Methods in Biomedical Engineering 28(5), 2012. DOI: 10.1002/cnm.2489.

D. Wang, X. Jiao, R. Conley, and J. Glimm, On the Curvature Effect of Thin Membranes, Journal of Computational Physics, accepted, 2012. DOI: 10.1016/j.jcp.2012.09.001.

Effects of electronic correlation, physical structure, and surface termination on the electronic structure of V2O3 nanowires. Amanda L. Tiano, Jingbin Li, Eli Sutter, S. Wong and M.V. Fernandez-SerraPhys. Rev. B. 86, 125135 (2012)

Evaluating Systematic Dependencies of Type Ia Supernovae: The Influence of Central Density. B. K. Krueger, A. P. Jackson, D. M. Townsley, A. C. Calder, E. F. Brown, and F. X. Timmes ApJ, 757, 175, 2012

Ferroelectric PbTiO3/SrRuO3 superlattices with broken inversion symmetry S.J. Callori, J. Gabel, D. Su, J. Sinsheimer, M.V. Fernandez-Serra and M. Dawber. Phys. Rev. Lett. 109, 067601 (2012).

Florian A. Bischoff, Robert J. Harrison and Edward F. Valeev Computing many-body wave functions with guaranteed precision: The first-order Møller-Plesset wave function for the ground state of helium atom J. Chem. Phys. 137, 104103 (2012); http://dx.doi.org/10.1063/1.4747538.

J.C. Pei, G.I. Fann, W. Nazarewicz, R.J. Harrison, J. Hill, D. Galindo, J. Jia, “Coordinate-Space Hartree-Fock-Bogoliubov for Superfluid Fermi Systems in Large Boxes,” J. Phys. Conf. Ser. 402, 012035 (2012)

M. B. Neradilek, N. L Polissar, D. R. Einstein, R. W. Glenny, K. R. Minard, J. P. Carson, X. Jiao, R. E. Jacob, T. C. Cox, E. M. Postlethwait, R. A. Corley, Branch-Based Model for the Diameters of the Pulmonary Airways: Accounting for Departures From Self-Consistency and Registration Errors, The Anatomical Record, Vol. 295, pp. 1027–1044, 2012.

M. Reuter, J. Hill and R.J. Harrison, “Solving PDEs in Irregular Geometries with Multiresolution Methods I: Embedded Dirichlet Boundary Conditions,” Computer Physics Communications, 183,1-7 (2012)

Michael Restivo and Arnout van de Rijt. 2012. “Experimental Study of Informal Rewards in Peer Production.” PLoS ONE 7(3): e34358. 

N. Ray, D. Wang, X. Jiao, and J. Glimm, High-Order Numerical Integration over Discrete Surfaces, SIAM Journal on Numerical Analysis, Vol. 50(6), pp. 3061–3083, 2012.

N.E. Vence, R.J. Harrison, and P. Krstic, “Attosecond electron dynamics: A multiresolution approach,” Phys. Rev. A 85, 033403 (2012)

On Simulating Type Ia Supernovae. A. C. Calder, B. K. Krueger, A. P. Jackson, D. M. Townsley, E. F. Brown, and F. X. Timmes. Proceedings of the 2011 Conference on Computational Physics. Gatlinburg, Tennessee, Oct. 30 – Nov. 3, 2011. JPCS in press, 2012

Pragmatic Optimizations for Best Scientific Utilization of Large Supercomputers. A. Dubey, A. Calder, R. Fisher, C. Graziani, G. C. Jordan, D. Q. Lamb, L. B. Reid, D. Townsley, K. Weide. Int. J. High Perform. C. (IJHPCA), in press, 2012

Quasi-harmonic approximation of thermodynamic properties of ice Ih,II, and III R. Ramirez, N. Neuerburg, M. V. Fernández-Serra, and C. Herrero. J. Chem. Phys. 137, 044502 (2012)

Shirako Y., Kojitani H., Oganov A.R., Fujino K., Miura H., Mori D., Inaguma Y., Yamaura K., Akaogi M. (2012). Crystal structure of CaRhO3 polymorph: High-pressure intermediate phase between perovskite and post-perovskite. Am. Mineral. 97, 159-163.

T. Zhang, R. A. DeSimone, X. Jiao, F. J. Rohlf, W. Zhu, Q. Q. Gong, S. R. Hunt, T. Dassopoulos, R. D. Newberry, E. Sodergren, G. Weinstock, D. N. Frank, E. Li, Host genes related to Paneth cells and xenobiotic metabolism are associated with shifts in human ileum-associated microbial composition, PLoS ONE 7(6): e30044. 2012. DOI: 10.1371/journal.pone.0030044.

Water dissociation at the GaN(10-10) surface: structure, dynamics and surface acidity Jue Wang, Luana Pedroza, Adrien Poissier and M. V. Fernandez-Serra, J. Phys. Chem. C, 116 (27), pp 14382–14389, (2012).

Wyant, M. C., C. S. Bretherton, P. N. Blossey, and M. Khairoutdinov, 2012: Fast cloud adjustment to increasing CO2 in a superparameterized climate model. J. Adv. Model Earth Syst., VOL. 4, M05001, 14 pp., doi: 10.1029/2011MS000092.

X. Jiao and D. Wang, Reconstructing High-Order Surfaces for Meshing, Engineering with Computers, Vol. 28, pp. 361-373, 2012. DOI: 10.1007/s00366-011-0244-8.

Y. Zhou, N. Ray, H. Lim, S. Wang, V. F. de Almeida, J. Glimm, X.-L. Li, and X. Jiao, Development of a front tracking method for two-phase micromixing of incompressible viscous fluids with interfacial tension in solvent extraction, Technical Report ORNL/TM-2012/28, Oak Ridge National Laboratory, 2012.

Zhang W.W., Oganov A.R., Goncharov A.F., Zhu Q., Boulfelfel S.E., Lyakhov A.O., Somayazulu M., Prakapenka V.B. (2012). Unexpected stoichiometries of stable sodium chlorides. Submitted. (arxiv-publication of 15 Nov. 2012)

Zhong Y., Zhou H.Y., Hu C.-H., Wang D.-H., Oganov A.R. (2012). Theoretical study on high-pressure phases, electronic structure, and vibrational properties of NaNH2. J. Phys. Chem. C, 116, 8387-8393.

Zhou X.-F., Dong X., Zhao Z., Oganov A.R., Tian Y., Wang H.-T. (2012). High -pressure phases of NaAlH4 from first principles. Appl. Phys. Lett. 100, 061905.

Zhou X.-F., Oganov A.R., Qian G.R., Zhu Q. (2012). First-principles determination of the structure of magnesium borohydride. Phys. Rev. Lett. 109, 245503.

Zhu Q., Oganov A.R., Glass C.W., Stokes H.T. (2012). Structure prediction for molecular crystals using evolutionary algorithms: methodology and applications. Acta Cryst. B68, 215-226 (Feature Article).

Zhu Q., Oganov A.R., Lyakhov A.O. (2012). Evolutionary metadynamics: a novel method to predict crystal structures. Cryst.Eng.Comm. 14, 3596-3601.

Zhu Q., Zeng Q., Oganov A.R. (2012). Systematic search for low-enthalpy sp3 carbon allotropes using evolutionary metadynamics. Phys. Rev. B85, 201407 (Rapid Communications).