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2014 Publications

Baturin, VS; Lepeshkin, SV; Matsko, NL;   Oganov, AR; and Uspenskii, Yu. A. Prediction of the atomic structure and stability for the ensemble of silicon nanoclusters passivated by hydrogen,  EPL,   106,37002, 2014. ( pdf-file)

Bender, Michael; Bose, Ritwik;   Chowdhury,   Rezaul;   and McCauley, Samuel. "The Kissing Problem: How to End a Gathering When Everyone Kisses Everyone Else Goodbye",  Theory of Computing Systems (Special Issue for FUN'12, Invited Paper), vol. 54(4), pp. 715-730, 2014.

Karl J Bernstein, Chi-Linh Do-Thanh, Deborah A Penchoff, S Alan Cramer, Christopher R Murdock, Zheng Lu,   Robert J Harrison, Jon P Camden, David M Jenkins, “ The Synthesis and Spectroscopic Characterization of an Aromatic Uranium Amidoxime Complex ,” Inorganica Chimica Acta Vol. 421, Pages 374-379 (2014)

Brooks, JN; Hassanein, A; Koniges, A;   Krstić,   PS; Rognlien, TD; Sizyuk, T.   Scientific and Computational Challenges in Coupled Plasma Edge/Plasma‐Material Interactions for Fusion Tokamaks  Contributions to Plasma Physics 54 (4‐6), 329-340, 2014.

Centola, Damon; and   van de Rijt, Arnout . "Choosing your networks: Social preferences in an online health community." In print: Social Science & Medicine, 2014.

Chowdhury,   Rezaul;  Beglov, Dmitri; Moghadasi, Mohammad; Paschalidis, Ioannis; Vakili, Pirooz; Vajda, Sandor; Bajaj, Chandrajit; and Kozakov, Dima. "Efficient Maintenance and Update of Nonbonded Lists in Macromolecular Simulations",  Journal of Chemical Theory and Computation, vol. 10(10), pp. 4449-4454, 2014.

De, SomaTimmes, F. X.Brown, Edward F. Calder, Alan C. Townsley, Dean M.Athanassiadou, ThemisChamulak, David A.Hawley, WendyJack, Dennis. On Silicon Group Elements Ejected by Supernovae Type Ia. The Astrophysical Journal, Volume 787, Issue 2, article id. 149, 9 pp., 2014

Elton, Daniel C;   Fernández-SerraMV .Polar nanoregions in water - a study of the dielectric properties of TIP4P/2005, TIP4P2005f and TTM3F, J. Chem. Phys, 140, 124504, 2014.

Finkelstein, GJ; Dera, PK; Jahn, S;  Oganov, AR; Holl, CM; Meng, Y; Duffy TS. Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular.   Am. Mineral. 99 , 35-43,   2014. ( pdf-file)

Jackson, Aaron P.Townsley, Dean M. Calder, Alan C.  Power-law Wrinkling Turbulence-Flame Interaction Model for Astrophysical Flames. The Astrophysical Journal, Volume 784, Issue 2, article id. 174, 20 pp., 2014.

Krstić,   Predrag ; Brian Ashcroft and Stuart Lindsay, Physical model for recognition tunneling  Nanotechnology  26, 084001 (2015)

Liu, Jian; Pedroza, Luana S; Misch, Carissa; Fernández-Serra ,   Maria V;  Allen, Philip B. Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)1-x(ZnO)x  , J. Phys. Cond. Matter, J. Phys.: Condens. Matter 26 ,  274204, 2014.

Lu, C;   Jiao, X; and Missirlis, N. A hybrid geometric + algebraic multigrid method with semi-iterative smoothers,  Numerical Linear Algebra with Applications, Vol. 21(2), pp. 221–238, 2014. DOI: 10.1002/nla.1925.

Meyer, FW;   Krstić,  PS ; Hijazi, H; Bannister, ME; Dadras, J; Parish, CM.   Surface-morphology changes and damage in hot tungsten by impact of 80 eV--12 keV He-ions and keV-energy self-atoms  Journal of Physics Conference Series 488 (1), 2036, 2014.

Meyer, FW; Hijazi, H; Bannister, ME;   Krstić,   PS; Dadras, J; Meyer III, HM.   He-ion and self-atom induced damage and surface-morphology changes of a hot W target  Physica Scripta T159, 014029, 2014.

Niu, H; Chen, X; Ren, W; Zhu, Q;   Oganov, AR; Li, D; and Li, Y. Variable-composition Structural Optimization and Experimental Verication of MnB3 and MnB4, Phys. Chem. Chem. Phys., 16,  15866-15873, 2014. ( pdf-file

Oganov, AR; Lyakhov, AO; Zhu, Q. Theory of Superhard Materials.  Comprehensive Hard Materials.3,   59–79,   2014.    ( pdf-file)

Pedroza, Luana; Poisier, A.; and    Fernandez-Serra ,   MV.   Local order of liquid water at metallic electrode surfaces, J. Chem. Phys, in press, 2014.

Pei, JC; Fann, GI;   Harrison, RJ; Nazarewicz, W; Shi, Yue; and Thornton, S. "Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure", Phys. Rev. C 90, 024317, 2014. (Selected as PRC Editors' Suggestion)

Qian, GR; Lyakhov, AO; Zhu, Q,   Oganov, AR;  & Dong, X. Novel Hydrogen Hydrate Structures under Pressure.   Sci. Rep.  4, 5606, 2014.  ( pdf-file ).

Raza, Z; Errea, I;   Oganov, AR; and Saitta, AM. Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations.   Sci. Rep. 4, 5889, 2014.  ( pdf-file )

Restivo, Michael; and   van de Rijt, Arnout . “No Praise Without Effort: Experimental Evidence on How Rewards Affect Wikipedia’s Contributor Community.”  Information, Communication and Society 17(4):451-62, 2014. 

Matthew G. Reuter, Robert J. Harrison Response to “Comment on ‘Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set ’” [J. Chem. Phys. 140, 177103 (2014)] ,” Journal of Chemical Physics, 2014

Sharma, V; Wang, C; Lorenzini, RG; Ma, R; Zhu, Q; Sinkovits, DW; Pilania, G;   Oganov, AR; Kumar, S; Sotzing, GA; Boggs SA; Ramprasad, R. Rational design of all organic polymer dielectrics.   Nat. Commun.  5 , art. 4845, 2014.  ( pdf-file )

Shor, Eran;   van de Rijt,   Arnout;  Ward, Charles; and Skiena, Steven. “A Computational Analysis of Female Subjects’ Coverage in Liberal and Conservative Newspapers.”  Social Science Quarterly. In press, 2014.

Shor, Eran;   van de Rijt,   Arnout;   Ward, Charles; and Skiena, Steven. “Time Trends in Printed News Coverage of Female Subjects, 1880-2008.”  Journalism Studies. In press, 2014.

Solozhenko, VL; Kurakevych, OO; Le Godec, Y; Kurnosov, AV; and   Oganov, AR. Boron phosphide under pressure: In situ study by Raman scattering and X-ray diffraction.   J. Appl. Phys .  116, 2014.  ( pdf-file )

Strobel, TA; Kurakevych, OO; Kim, DY; Godec, YL; Crichton, W; Guignard, J; Guignot, N; Cody, GD; and   Oganov, AR. Synthesis of β-Mg2C3: A Monoclinic High-Pressure Polymorph of Magnesium Sesquicarbide,   Inorg. Chem.,  53, 7020−7027,   2014.   ( pdf-file)  

Tang, Yuan; You, Ronghui; Kan, Haibin; Tithi, Jesmin Jahan; Ganapathi, Pramod; and   Chowdhury, Rezaul. "Improving parallelism of recursive stencil computations without sacrificing cache performance", Proceedings of the Second Workshop on Optimizing Stencil Computations, pp. 1-7, 2014.

Taylor, CN; Allain, JP; Luitjohan, KE;   Krstic,   PS;   Dadras, J; Skinner, CH. Differentiating the role of lithium and oxygen in retaining deuterium on lithiated graphite plasma-facing components. Physics of Plasmas 21, 057101, 2014.

van de Rijt, Arnout;  Kang, Soong Moon; Restivo, Michael; and Patil, Akshay. “Field Experiments of Success-Breeds-Success Dynamics.”  Proceedings of the National Academy of Sciences. Vol. 111 no. 19 Pages 6934–6939, 2014.

Vasi, Bogdan; Strang, David; and  van de Rijt, Arnout . “Tea and Sympathy: The Tea Party Movement and Republican Pre-commitment to Radical Conservatism in the 2011 Debt Limit Crisis.”   Mobilization 19(1):1-22, 2014.  

Wang, Q;   Oganov, AR; Zhu, Q; & Zhou, XF. New Reconstructions of the (110) Surface of Rutile TiO2 Predicted by an Evolutionary Method.   Phys. Rev. Lett. 113, 266101, 2014.  ( pdf-file )

Wang, DH; Zhou, HY; Hu, CH;   Oganov, AR; Zhong, Y; and Rao, GH. BaC: a thermodynamically stable layered superconductor.   Phys. Chem. Chem. Phys. 16,  20780–20784, 2014.  ( pdf-file )

Xie, Y; Li, Q;  Oganov, AR; and Wang, H. Superconductivity of lithium-doped hydrogen under high pressure  Acta Cryst.  C70,   104–111,   2014. ( pdf-file)

Xie, C; Zeng, Q;   Oganov, AR; and Dong, D. Discovering low-permittivity materials: Evolutionary search for MgAl2O4 polymorphs.   Appl. Phys. Lett. 105, 22907, 2014.  ( pdf-file )

Xie, C; Zeng, Q; Dong, D; Gao, S; Cai, Y; and   Oganov, AR. First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4, Phys. Lett. A. 378, pp. 1867–1870, 2014. ( pdf-file)

Yu, S; Zeng, Q;   Oganov, AR; Hu, C; Frapper, G; and Zhang, L. Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system.   AIP Adv.  4, 107118, 2014.  ( pdf-file )

Zeng, QF;  Oganov, AR; Lyakhov, AO; Xie, C; Zhang, XD; Zhang, J; Zhu, Q; Wei, B; Grigorenko, I; Zhang, L; and Cheng, L. Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides  Acta Cryst. C70 , 76–84,   2014. ( pdf-file)

Zhang, J; Zeng, Q;   Oganov, AR; Dong, D; and Liu, Y. High throughput exploration of ZrxSi1−xO2 dielectrics by evolutionary first-principles approaches.   Phys. Lett. A 378, 3549–3553, 2014.  ( pdf-file )

Zhang, W;   Oganov, AR. Stability of numerous novel potassium chlorides at high pressure,  arXiv   preprint 1405.3007, 2014. ( pdf-file)

Zhao, Z; Wang, S;   Oganov, AR; Chen, P; Liu, Z; and Mao, WL. Tuning the crystal structure and electronic states of Ag2Se: Structural transitions and metallization under pressure , Phys Rev B,  89 ,   180102(R), 2014.  ( pdf-file)

Zhou, XF; Dong, X;  Oganov, AR; Zhu, Q; Tian, Y; and Wang, HT. Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions  Phys. Rev. Lett. 112 , 085502,   2014. ( pdf-file)

Zhou, XF;   Oganov, AR; Shao, X; Zhu, Q; and Wang, HT. Unexpected Reconstruction of the α-Boron (111) Surface.   Phys. Rev. Lett. 113, 176101, 2014.  ( pdf-file )

Zhu, Q; Feya, OD; Boulfelfel, SE; and   Oganov, AR. Metastable host-guest structure of carbon.   J. Superhard Mater.  36, 246–256, 2014.  ( pdf-file )

Zhu,  Q;  Oganov, AR ; Zhou, XF. Crystal structure prediction and its application in Earth and materials sciences. Topics in Current Chemistry.   Springer Verlag , 2014. ( pdf-file)

Zhu, Q; Sharma, V;   Oganov, AR; and Ramprasad, R. Predicting Polymeric Crystal Structures by Evolutionary Algorithms,  The Journal of Chemical Physics , 141, 154102, 2014. ( pdf-file)

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