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. HarrisonResponse 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)