Publications

127. "Anomalous thermodynamics properties of ferropericlase throughout its spin crossover", Z. Wu, J. F. Justo, C. R. S. da Silva, S. de Gironcoli, and R. M. Wentzcovitch, Phys. Rev. B., 80, 014409 (2009). DOI: 10.1103/PhysRevB.80.014409.
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126. "First principles study of low-spin LaCoO3 with structurally consistent Hubbard U", H. Hsu, K. Umemoto, M. Cococcioni, and R. M. Wentzcovitch, Phys. Rev. B., 79, 125124 (2009). DOI: 10.1103/PhysRevB.79.125124.
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125. "An effective semi-empirical ansatz for computing anharmonic free energies", Z. Wu. and R. M. Wentzcovitch, Phys. Rev. B., 79, 104304 (2009). DOI: 10.1103/PhysRevB.79.104304.
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124. "Anomalous compressibility of ferropericlase throughout the iron spin crossover", R. M. Wentzcovitch, J. F. Justo, Z. Wu, C. R. S. da Silva, D. Yuen, and D. Kohlstedt,Proc. Natl, Acad. Sc., 106, 8447 (2009). DOI: 10.1073/pnas.0812150106.
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123. "Quasiharmonic elastic constants corrected for deviatoric thermal stresses", P. Carrier, J. F. Justo, and R. M. Wentzcovitch, Phys. Rev. B., 78, 144302 (2008). DOI: 10.1103/PhysRevB.78.144302.
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122. "Low-pressure clino- to high-pressure clino-enstatite phase transition: a phonon related mechanism", Y. Yu and R. M. Wentzcovitch, Amer. Mineral., 93, 477 (2008). DOI: 10.2138/am.2009.3071.
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121. "Vibrational properties of δ-AlOOH under pressure", J. Tsuchiya, T. Tsuchiya, Renata M. Wentzcovitch, Am. Mineral., 93, 477 (2008). DOI: 10.2138/am.2008.2627.
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120. "Prediction of a U₂S₃-type polymorph in alumina at 3.7 Mbar", K. Umemoto, Renata M. Wentzcovitch, Proc. Natl, Acad. Sc. USA, 105, 6526-6530 (2008). DOI: 10.1073_pnas.0711925105.
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119. "Lattice dynamics and thermal equation of state of platinum", T. Sun, K. Umemoto, A. Wu, J.-C. Zheng, Renata M. Wentzcovitch, Phys. Rev. B, 78, 024304 (2008). DOI: 10.1103/PhysRevB.78.024304.
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118. "Spin transition in (Mg,Fe)SiO₃ perovskite under pressure", K. Umemoto, Renata M. Wentzcovitch, Y. Yu, R. Requist, Earth & Planet Sc. Lett., in press (2008).
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117. "Al Nanoparticles: Accurate Potential Energy Functions and Physical Properties," chapter 10 in Multiscale Simulation Methods for Nanomaterials, Nathan E. Schultz, Ahren W. Jasper, Divesh Bhatt, Ilja Siepmann, and Donald G. Truhlar, (R.B. Ross and S. Mohanty, eds), Wiley, 169-188 (2008). ISBN: 978-0-470-10528-3
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116. "α↔β↔γ phase transformations in Mg₂SiO₄ in Earth’s transition zone", Y. Yu, Z. Wu, Renata M. Wentzcovitch, Earth Planet. Sci. Lett., 273, 115-122 (2008). DOI: 10.1016/j.epsl.2008.06.023.
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115. "P-V-T relations in MgO: an ultrahigh P-T scale for planetary sciences applications", Z. Wu, Renata M. Wentzcovitch, K. Umemoto, B. Li, and K. Hirose, J. Geophys. Res., 113, B06204 (2008).
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114. "Metadata Management for Distributed First Principles Calculations in VLab - A Collaborative Cyberinfrastructure for Materials Computation", Pedro R. C. da Silveira, Cesar R. S. da Silva and Renata M. Wentzcovitch, Comp. Phys. Commun. (2008). DOI: 10.1016/j.cpc.2007.09.001.
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113. "The M06 Suite of Density Functionals for Main GroupThermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals", Y. Zhao and D. G. Truhlar, Theor. Chem. Acc, 120, 215-241 (2008). (Contribution to the Mark S. Gordon 65th Birthday Festschrift Issue). Erratum: 119, 525 (2008).
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112. "Assessment of the Accuracy of Density Functionals for the Prediction of the Relative Energies and Geometries of Low Lying Isomers of Water Hexamers", E. E. Dahlke, R. M. Olson, H. R. Leverentz, and D. G. Truhlar, J. Phys. Chem., 112, 3976-3984 (2008).
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111. "Electrostatically Embedded Many Body Expansion for Simulations", E. E. Dahlke, and D. G. Truhlar, J. Chem. Theor. Comput, 4, 1-6 (2008).
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110. "Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking", A. Sorkin, M. A. Iron, and D. G. Truhlar, J. Chem. Theor. Comput, 4, 307-315 (2008).
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109. "Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters", A. Sorkin, E. E. Dahlke, and D. G. Truhlar, 4, 683-688 (2008).
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108. "Why is terrestrial subduction one-sided?", T. Gerya, J. Connolly, and D. A. Yuen, Geology, 36, (2008). DOI: 10.1130/G240 60A.
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107. "Role of Korteweg stresses in geodynamics", G. Morra, and D. A. Yuen, Geophys. Res. Lett., 35, L07304 (2008). DOI: 10.1029/2007GL032860.
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106. "Computation of large invariant subspaces using polynomial filtered Lanczos iterations with applications in density functional theory", C. Bekas, E. Kokiopoulou, and Yousef Saad, SIAM Journal on matrix Analysis and applications, 30, 397-418 (2008).
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105. "Turbo charging time-dependent density-functional theory with Lanczos chains", D. Rocca, Ralph Gebauer, Yousef Saad, and Stefano Baroni, J. Chem. Phys., 128, 154105 (2008), DOI:10.1063/1.2899649.
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104. "Infrared Optical Properties of Ferropericlase (Mg_1-xFe_xO): Experiment and Theory", T. Sun, P. B. Allen, D. G. Stahnke, S. D. Jacobsen, and C. C. Homes, Phys. Rev. B, 77, 134303:1-7 (2008).
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103. "Transport properties of low-sanidine single-crystals, glasses and melts at high temperature", M. Pertermann, A.G. Whittington, A.M. Hofmeister, F. Spera, and J. Zayak, Contributions to Mineralogy and Petrology, 155:689-702 (2008).
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102. "Phase equilibria trigger for explosive volcanic eruptions", S. J. Fowler, and F. Spera, GRL, 35, L08309 (2008). DOI: 10.1029/2008GL033665.
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101."Vibrational and thermodynamic properties of wadsleyite: A density functional study", Z.Wu and Renata M. Wentzcovitch, J. Geophys. Res., in press (2007). DOI: 10.1029/2007JB005036
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100. "Virtual Laboratory for Planetary Materials: System Service Architecture Overview", Cesar R. S. da Silva, P. R. C. da Silveira, B. B. Karki, Renata M. Wentzcovitch, P. A. Jensen, E. F. Bollig, M. Pierce, Gordon Erlebacher, David A. Yuen, Phys. Earth Planet. Int. - Special Issue: Computational Challenges, 163, 321-332 (2007). DOI: 10.1016/j.pepi.2007.04.018.
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99. "Thermodynamic properties and stability of MgSiO₃ post-perovskite", Renata M. Wentzcovitch, T. Tsuchiya, J. Tsuchiya, K. Umemoto, in Post-Perovskite: The Last Mantle Phase Transition, Geophysical Monograph Series, vol 174 (K. Hirose, J. Brodholt, T. Lay and David A. Yuen, eds.). American Geophysical Union, Washington, DC in press ISBN 13: 978-0-87590-439-9 (2007). DOI: 10.1029/174GM08.

98. "H-disorder and vibrational properties of δ-AlOOH under pressure", J. Tsuchiya, T. Tsuchiya, and Renata M. Wentzcovitch, Am. Mineral., in press (2007).

97. "First principles prediction of crystal structures at high temperatures using the quasiharmonic approximation", P. Carrier, Renata M. Wentzcovitch, and J. Tsuchiya, Phys. Rev. B 76, 064116 (2007). DOI: 10.1103/PhysRevB.76.064116. Erratum Phys. Rev. B 76 189901 (2007). DOI: 10.1103/PhysRevB.76.189901.
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96. "Composition controlled spin polarization in Co_1-xFe_xS₂ alloys: A review", C. Leighton, A. Cady, J.W. Freeland, M. Manno, L. Wang, K. Umemoto, Renata M. Wentzcovitch, T.Y. Chen, C.L. Chien, P.L. Kuhns, M.J.R. Hoch, A.P. Reyes, W.G. Moulton, E.D. Dahlberg, J. Checkelsky, and J. Eckert, J. Phys. Cond. Mat. 19(31), 315219 (2007). DOI: 10.1088/0953-8984/19/31/315219.
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95. "Vibrational and thermodynamic properties of forsterite at mantle conditions", Li Li, Renata M. Wentzcovitch, D. Weidner, C. R. S. da Silva, J. Geophys. Res., 112, B05206 (2007). DOI: 10.1029/2006JB004546. Includes "Correction to 'Vibrational and thermodynamic properties of forsterite at mantle conditions'", J. Geophys. Res., 113, B04206 (2008). DOI:10.1029/2007JB005532.
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94. "Electronic spin transition of iron in Earth's deep mantle", J.-F. Lin, S. Jacobsen, Renata M. Wentzcovitch, EOS, Transactions, AGU, 88(1) 13 (2007).
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93. "Application of the TraPPE Force Field to Predicting Isothermal Pressure-Volume Curves at High Pressures and High Temperatures," Becky L. Eggimann, J. Ilja Siepmann, and Laurence E. Fried, International Journal of Thermophysics (2007). DOI: 10.1007/s10765-007-0208-9.
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92. "Post-perovskite MgSiO₃ investigated by first principles", T. Tsuchiya, J. Tsuchiya, Renata M. Wentzcovitch, (Invited review), chapter 4 in "Superplumes: Beyond Plate Tectonics", ed. David A. Yuen , S. Maruyama, S.-I. Karato, and B. Windley, Kluwer Press, ISBN: 978-1-4020-5749-6 (2007).
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91. "First principles investigation of the postspinel transition in Mg₂SiO₄",
Y. Yu, Renata M. Wentzcovitch, T. Tsuchiya, K. Umemoto, D. Weidner, Geophys. Res. Lett. 34, L10306 (2007). DOI: 10.1029/2007GL029462.
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90. "Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters", E. E. Dahlke and D. G. Truhlar, J. Chem. Theor. Comput., 3, 46-53 (2007).
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89. "Computational Requirements for Simulating the Structures and Proton Activity of Silicaceous Materials", Y. Zhang, Z. H. Li, and D. G. Truhlar, J. Chem. Theor. Comput., 3, 593-604 (2007).
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88. "Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Moller-Plesset Perturbation Theory Energies for Large Water Clusters", E. E. Dahlke and D. G. Truhlar, J. Chem. Theor. Comput., 3, 1342-1348 (2007).
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87. "Free Energies of Formation of Metal Clusters and Nanoparticles from Molecular Simulations: Al_n with n = 2-60", Z. H. Li, D. Bhatt, N. E. Schultz, Ilja Siepmann, and D. G. Truhlar, J. Phys. Chem., 111, 16227-16242 (2007).
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86. "Spatial correlation of dipole fluctuations in liquid water", M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, and C.J. Mundy, Mol. Phys., 105, 1411-1417 (2007).
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85."Visualization of high dynamic range data in geosciences", X. Yuan, Y. Liu, B. Chen, D. A. Yuen and T. Pergler, Phys. Earth Planet. Inter., 163, 312-320 (2007).
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84."Growth and mixing dynamics of mantle wedge plumes", W. Gorczyk, T. V. Gerya, J.A.D. Connolly, and D. A. Yuen, Geology, 35, 587-590 (2007). DOI:10.1130/G23485A.1.(2007).
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83."VLAB: Web services, portlets, and workflows for enabling cyber-infrastructure in computational mineral physics", E. F. Bollig, P. A. Jensen, M. D. Lyness, M. A. Nacar, P. R.C. da Silveira, D. Kigelman, G. Erlebacher, M. Pierce, D. A. Yuen, and C. R.S. da Silva, Phys. Earth Planet. Inter., 163, 333-346 (2007).
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82."Visualization of downwellings in 3-D spherical mantle convection", S.M. Wang, S. Zhang, and D. A. Yuen, Phys Earth Planet. Inter., 163, 299-304 (2007).
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81."Topology of the postperovskite phase transition and mantle dynamics", M. Monnereau and D. A. Yuen, Proc. National Academy of Sciences, 104, 9156 -9161 (2007).
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80."Tsunami hazards along Chinese coast from potential earthquakes in South China Sea", Y. Liu, A. Santos, S. M. Wang, Y. Shi, H. Liu, H. and D. A. Yuen, Phys Earth Planet. Inter., 163, 233-244 (2007).
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79."Small-scale convection in the upper-mantle beneath the Chinese Tien Shan Mountains", J. Liu, Q.-Y. Liu, B. Guo, D. A. Yuen and H.-Z. Song, Phys Earth Planet. Inter., 163, 179-190 (2007).
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78."Preface to Computational Challenges in the Earth Sciences", D. A. Yuen and H. Zhang, Phys. Earth Planet. Inter., 163, 1 (2007).
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77."Toward an automatic parallel computing environment for geosciences", H. Zhang, M. Liu, Y. Shi, D. A. Yuen, Z. Yan, and G. Liang, Phys. Earth Planet. Inter., 163, 2-22 (2007).
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76."Robust characteristics method for modeling multiphase visco-lelasto-plastic thermal-mechanical problems", T.V. Gerya, and D. A. Yuen, Phys. Earth Planet. Inter., 163, 83-105 (2007).
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75."Visualization of wavelet compressed mantle convection data", B.J., Kadlec, D. E. Goldstein, D. A. Yuen and A. Vezolainen, Phys. Earth Planet. Inter., 163, 292-298 (2007).
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74."Computational Challenges in the Earth Sciences", D. A. Yuen, Physics Earth Planetary Inter., 163, 360 pages, 2007.
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73."Accurate computation of shear viscosity from equilibrium molecular dynamics simulations", D. Nevins and F. Spera, Molecular Simulation, 33, 1261-1266 (2007).
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72."Partitioning of trace elements among coexisting crystals, melt, and supercritical fluid during isobaric crystallization and melting", F. Spera, W. A. Bohrson, C. B. Till and M. Ghiorso, American Mineralogist, 92, 1881-1898 (2007).
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71."The Open Grid Computing Environments collaboration: portlets and services for science gateways. Concurrency and Computation:Practice and Experience", J. Alameda, M. Christie, G. Fox, J. Futrelle, D. Gannon, M. Hategan, G. Kandaswamy, G. von Laszewski, M. A. Nacar, M. Pierce, E. Roberts, C. Severance, M. Thomas, 19, 921-942 (2007).
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70. "VLab: Collaborative Grid Services and Portals to Support Computational Material Science," Mehmet Nacar, Mehmet Aktas, Marlon Pierce, Zhenyu Lu, Gordon Erlebacher, Dan Kigelman, Evan F. Bollig, Cesar De Silva, Benny Sowell, and David A. Yuen , Concurrency and Computation: Practice and Experience 19(12), 1717-1728 (2007). DOI: 10.1002/cpe.1199.
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69. "Adaptive Wavelets for Analyzing Dispersive Seismic Waves" A. Kritski, A. P. Vincent, David A. Yuen , and T. Carlsen, Geophysics 72, 1-11 (2007). DOI: 10.1190/1.2374799.
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68. "Phase Equilibria Constraints on the Chemical and Physical Evolution of the Campanian Ignimbrite", S. Fowler, F. Spera, W. Bohrson, H. Belkin, B. De Vivo, Journal of Petrology 48(3), 459-493 (2007). DOI: 10.1093/petrology/egl068.
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67. “Unsolved problems in the lowermost mantle”, K. Hirose, S. Karato, V.F. Cormier, J.P. Brodholt, and David A. Yuen, Geophys. Res. Lett. 33(12) L12S01 (2006). DOI: 10.1029/2006GL025691.
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66. "MgSiO₃ postperovskite at D conditions", Renata M. Wentzcovitch, T. Tsuchiya, J. Tsuchiya, Proc. Natl. Acad. Sc., 103, 543-546 (2006). DOI: 10.1073_pnas.0506879103.
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65. "Spin transition in Magnesiowustite in Earth's lower mantle", T. Tsuchiya, Renata M. Wentzcovitch, S. de Gironcoli, Phys. Rev. Lett., 96, 198501 (2006). DOI: 10.1103/PhysRevLett.96.198501.
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64. "Pressure induced high spin to low spin transition in magnesiumwüstite", T. Tsuchiya, Renata M. Wentzcovitch, C. R. S. da Silva, S. de Gironcoli, and J. Tsuchiya, Proceedings of the Workshop on "Electronic Materials and Molecular Electronics", Physica Status Solidi (c) 243, 2111 (2006). DOI: 10.1002/pssb.200666814.
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63."Dissociation of MgSiO₃ in the cores of gas giants and terrestrial exoplanets", K. Umemoto, Renata M. Wentzcovitch, and Philip B. Allen, Science, 311, 983 (2006). DOI:10.1126/science.1120865.
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62. "NaMgF₃: a low pressure analog of MgSiO₃", K. Umemoto, Renata M. Wentzcovitch, J. Parise, and D. Weidner, Geophys. Res. Lett., 33, L15304 (2006). DOI:10.1029/2006GL026348.
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61. "Potential novel ultrahigh pressure polymorphs of ABX₃-type compounds", K. Umemoto and Renata M. Wentzcovitch, Phys. Rev. B 74, 224105(2006). DOI: 10.1103/PhysRevB.74.224105.
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60. "Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters," Erin E. Dahlke and Donald G. Truhlar, Journal of Physical Chemistry B, 110, 10595 (2006). DOI: 10.1021/jp061039e.
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59. "Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions," Yan Zhao, Nathan E. Schultz, and Donald G. Truhlar, Journal of Chemical Theory and Computation, 2, 364 (2006). DOI: 10.1021/ct0502763.
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58. "Simulating Fluid Phase Equilibria of Water From First Principles", Matthew J. McGrath, J. Ilja Siepmann, I-Feng W. Kuo, Christopher J. Mundy, Joost VandeVondele, Jürg Hutter, Fawzi Mohamed, and Matthias Krack, Journal of Physical Chemistry A, 110, 640 (2006). DOI: 10.1021/jp0535947.
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57. "Time-Dependent Properties of Liquid Water: A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations," I-Feng W. Kuo, Christopher J. Mundy, Matthew J. McGrath, and J. Ilja Siepmann, Journal of Chemical Theory and Computation, 2(5), 1274-1281 (2006). DOI: 10.1021/ct6001913.
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56. "Critical Properties of Aluminum," Divesh Bhatt, Ahren W. Jasper, Nathan E. Schultz, J. Ilja Siepmann, and Donald G. Truhlar, Journal of the American Chemical Society, 128, 4224 (2006). DOI: 10.1021/ja0577950.
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55. "Vapor-Liquid Equilibria of Water from First Principles: Comparison of Density Functionals and Basis Sets," M. J. McGrath, J.Ilja Siepmann, I-F. W. Kuo, and C. J. Mundy, Molecular Physics, 104(22-24), 3619-3626 (2006). DOI: 10.1080/00268970601014781.
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54. "Phase Behavior of Elemental Aluminum using Monte Carlo Simulations," Divesh Bhatt, Nathan E. Schultz, Ahren W. Jasper, J. Ilja Siepmann , and Donald G. Truhlar, J. Phys. Chem. B 110, 26135-26142 (2006). DOI: 10.1021/jp064169w.
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53. "Visualization of Atomistic Simulation Data for Spatio-Temporal Information," Dipesh Bhattarai and Bijaya B. Karki, the 14th International Conference on Central Europe in Computer Graphics, Visualization and Computer Vision, WSCG2006 Short Papers Proceedings, ISBN 80-86943-05-4, p. 17 (2006).
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52. "Space-Time Multiresolution Atomistic Visualization of MgO and MgSiO₃ Liquid Data," Dipesh Bhattarai, Bijaya B. Karki, and Lars Stixrude, Visual Geosciences, 11, 1-11 (2006). DOI: 10.1007/s10069-006-0003-y.
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51. "A Systematic Approach to Multiple Datasets Visualization of Scalar Volume Data," Gaurav Khanduja and Bijaya B. Karki, Proceedings of International Conference on Computer Graphics Theory and Applications (GRAPP'06), p. 59-66 (2006).
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50. "A Web-Based Visualization and Reposition Scheme for Scientific Data," R. Ananthuni, Bijaya B. Karki, E. F. Bollig, C. R. S. Da Silva, and Gordon Erlebacher, Proceedings of the 2006 International Conference on Modeling Simulation and Visualization Methods (MSV'06) 311-317 (2006).
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49. "Dynamics of Superplumes in the Lower Mantle," David A. Yuen, Marc Monnereau, Ulrich Hansen, Masanori Kameyama, and Ctirad Matyska, submitted Earth Planet. Sci. Lett. (2006).
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48. "3-D convection studies on the thermal state in the lower mantle with post-perovskite phase transition", Masanori Kameyama, David A. Yuen, Geophys. Res. Lett. 33, L12S10  (2006). DOI:10.1029/2006GL025744.
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47. "Visualization and Analysis of Multi-terabyte Geophysical Datasets in an Interactive Setting With Remote Webcam Capabilities," Benjamin J. Kadlec, David A. Yuen , and Gordon Erlebacher, Pure and Applied Geophysics 163(11-12), 2455-2465 (2006). DOI: 10.1007/s00024-006-0132-0.
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46. "From Point Defects to Plate Tectonic Faults,"Klaus Regenauer-Lieb, Bruce Hobbs, David A. Yuen, Alison Ord, Yanhua Zhang, Hans B. Mulhaus, and Gabriele Morra, Phil. Mag. 86(21-22), 3373-3392 (2006). DOI: 10.1080/14786430500375159
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45. "The Influences of Temperature-dependent Viscosity and Radiative Thermal Conductivity on Lower Mantle Dynamics With the Post-Perovskite Phase Change," Ctirad Matyska and David A. Yuen, submitted to Earth and Planetary Science Letters (2006).
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44. "Clustering and Visualization of Earthquake Data in a Grid Environment," David A. Yuen , Benjamin J. Kadlec, Evan F. Bollig, Witold Dzwinel, Zachary A. Garbow and Cesar da Silva, Visual Geosciences 10, 1-12 (2006). DOI: 10.1007/s10069-005-0023-z.
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43. "The Threshold Dependencies of Thermal Conductivity and Implications on Mantle Dynamics," Anne M. Hofmeister and David A. Yuen, in press, Phys. Earth Planet. Int. (2006).
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42. "Long-Term Volumetric Eruption Rates and Magma Budgets", S. White, J. Crisp, F. Spera, Geochemistry, Geophysics Geosystems 7(3), Q03010 (2006). DOI: 10.1029/2005GC001002.
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41. "Petrogenesis of the Campanian Ignimbrite: Implications for Crystal-Melt Separation and Open-System Processes from Major and Trace Elements and Th Isotopic Data", chapter 13 in Volcanism in the Campania Plain: Vesuvius, Campi Flegrei and Ignimbrites, W. Bohrson, F. Spera, S. Fowler, H. Belkin, B. De Vivo, G. Rolandi, (De Vivo B., Ed), Elsevier Press, Developments in Volcanology, vol 9, (2006). ISBN-13: 978-0-444-52175-0, ISBN-10: 0-444-52175-5
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40. "Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy,"Brent Walker, A. Marco Saitta, Ralph Gebauer, and Stefano Baroni, Phys. Rev. B 96, 113001 (2006). DOI: 10.1103/PhysRevLett.96.113001.
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39. "Theoretical determination of potential structures of CaSiO₃ perovskite", R. Caracas and Renata M. Wentzcovitch, Acta Cryst. B 62(6),1025-1030 (2006). DOI: 10.1107/S0108768106035762.
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37. "Efficient Adjoint Sensitivity Analysis for Flow and Transport in the Earth's Crust and Mantle," C. A. Hier Majumder, B. J. Travis, E. Bélanger, G. Richard, A. P. Vincent, and David A. Yuen , Geophysical Journal International 166, 907-922 (2006). DOI: 10.1111/j.1365-246X.2006.02926.x.
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36. "Tradeoffs in Chemical and Thermal Variations in the Post-perovskite Phase Transition: Mixed Phase Regions in the Deep Lower Mantle," F. Spera, David A. Yuen, and Grace Giles, Phys. Earth Planet. Interiors 159, 234-246(2006). DOI: 10.1016/j.pepi.2006.07.007.
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35. "Quartz Rheology and Short-timescale Crustal Instabilities," Klaus Regenauer-Lieb and David A. Yuen, Pure and Applied Geophysics 163, 1915-1932(2006). DOI: 10.1007/s00024-006-0104-4.
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34. "A Grid Framework for Visualization Services in the Earth Sciences," Gordon Erlebacher, David A. Yuen, Z. Lu, E. F. Bollig, Marlon Pierce, and S. Pallickara, Pure and Applied Geophysics 163, 2467-2483(2006). DOI: 10.1007/s00024-006-0146-7.
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33. "A Visualization System for Mineral Elasticity," Bijaya B. Karki and Ravi Chennamsetty, Visual Geosciences 9,49-57 Springer-Verlag, ISSN 1610-2924, 2006. DOI 10.1007/s10069-004-0020-7.
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32."Electronic structure of Co_1-xFe_xS₂", K. Umemoto, Renata M. Wentzcovitch, L. Wang, and C. Leighton, Phys. Stat. Sol. (b), 243, 2117 (2006). DOI: 10.1002/pssb.200666821.
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31."Theory of spintronic materials", J. R. Chelikowsky, T. Kaxiras, and Renata M. Wentzcovitch, Phys. Stat. Sol. (b), 243, 2133 (2006). DOI: 10.1002/pssb.200666817.
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28."Theoretical investigation of the crystal structure of distorted CaSiO₃ perovskite", R. Caracas and R. M. Wentzcovitch, Acta Crystallogr. B (Struct. Sci.), 62, 1025 (2006).
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27."Vibrational and thermodynamic properties of Ringwoodite", Y. Yu and R. M. Wentzcovitch, J. Geophys. Res., 111, B12202 (2006).
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26."Composition controlled spin polarization in Co_1-xFe_xS₂: Electronic, magnetic, and thermodynamic properties", L. Wang, K. Umemoto, R. M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky, J.C. Eckert, E.D. Dahlberg, and C. Leighton Phys. Rev. B., 73, 144402 (2006).
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25."A New Local Density Functional for Main Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions", Y. Zhao and D. G. Truhlar, J. Chem. Phys., 125, 194101/1-18 (2006).
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24."First principles Monte Carlo simulations of vapor-liquid phase equilibria: A comparison of different GGA functionals and of different Gaussian basis sets", M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, C.J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, Mol. Phys., 104, 3619-3626 (2006).
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23. "Multidisciplinary impact of the Deep mantle phase transition in perovskite structure", T. Lay, D. Heinz, M. Ishii, S.-H. Shim, J. Tsuchiya, T. Tsuchiya, Renata M. Wentzcovitch, and David A. Yuen, Eos, 86, 1-5 (2005). DOI: 10.1029/2005EO01000.
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22. "Vibrational and thermodynamic properties of MgSiO₃ post-perovskite", J. Tsuchiya, T. Tsuchiya, and Renata M. Wentzcovitch, J. Geophys. Res., 110(B2), B02204/1-6 (2005). DOI: 10.1029/2004JB003409.
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21. "CaSiO3 perovskite at lower mantle pressures", R. Caracas, Renata M. Wentzcovitch, G. D. Price, and J. Brodholt, Geophys. Res. Lett., 32, L06306, (2005). DOI: 10.1029/2004GL022144.
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20. "Transition from Rh2O3(II) to CaIrO3-type structure and the high-pressure-temperature phase diagram of alumina", J. Tsuchiya, T. Tsuchiya, Renata M. Wentzcovitch, Phys. Rev. B. (Rap. Comm.) 72, 020103 (2005). DOI: 10.1103/PhysRevB.72.020103.
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19. "Theoretical study of the isostructural transformation in ice VIII", K. Umemoto and Renata M. Wentzcovitch, Phys Rev. B. (Brief Report), 71, 012102/1-012102/3 (2005). DOI: 10.1103/PhysRevB.71.012102.
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18. "Low to high density transformations in H₂O-ice", Umemoto and Renata M. Wentzcovitch, Chem. Phys. Lett., 405(1-3), 53-57 (2005). DOI: 10.1016/j.cplett.2005.01.098.
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17. "Improved Density Functionals for Water," Erin E. Dahlke and Donald G. Truhlar, Journal of Physical Chemistry B, 109, 15677 (2005). DOI: 10.1021/jp052436c.
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16. "Visualization of 3D Scientific Datasets Based on Interactive Clipping," Gaurav Khanduja and Bijaya B. Karki, Proceedings of the 13th International Conference on Central Europe in Computer Graphics, Visualization and Computer Vision, WSCG2005, ISBN 80-903100-9-5, p. 33 (2005).
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15. "Polynomial Filtered Lanczos Iterations with Applications in Density Functional Theory," C. Bekas, E. Kokiopoulou, and Yousef Saad, submitted to SIAM Journal on Scientific Computing (2005).
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14. "The Role of Water in Connecting Past and Future Episodes of Subduction," Suzan van der Lee, Klaus Regenauer-Lieb, and David A. Yuen, submitted (2005).
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13. "Efficient Adjoint Sensitivity Analysis for Flow and Transport in the Earth's Crust and Mantle," C. A. Hier Majumder, B. J. Travis, E. Bélanger, G. Richard, A. P. Vincent, and David A. Yuen, Geophysical Journal International 166, 907-922 (2006). DOI: 10.1111/j.1365-246X.2006.02926.x.
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12. "Tradeoffs in Chemical and Thermal Variations in the Post-perovskite Phase Transition: Mixed Phase Regions in the Deep Lower Mantle," F. Spera, David A. Yuen, and Grace Giles, Phys. Earth Planet. Int. 159, 234-246 (2006). DOI:10.1016/j.pepi.2006.07.007.
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11. "Simulated Tomographic Imagery of Cold Hydrous Upper-Mantle Plumes in the Mantle Wedge," Taras V. Gerya, James A. D. Connolly, David A. Yuen , Weronika Gorzcyk, and Allison M. Capel, submitted to Earth Planet. Sci. Lett . (2005).
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10. "Shear-induced Material Transfer Across the Core-mantle Boundary Aided by the Post-perovskite Phase Transition," Nick Petford, David A. Yuen, Tracy Rushmer, John Brodholt, and Stephen Stackhouse, Earth Planets Space, 57, 459 (2005).
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9. "Short Time-scale Heating of the Earth's Mantle by Ice-sheet Dynamics," Ladislav Hanyk, Ctirad Matyska, and David A. Yuen , Earth Planets Space, 57, 895 (2005).
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8 "Co_1-xFe_xS₂: a tunable source of highly spin polarized electrons", L. Wang, K. Umemoto, Renata M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky, J.C. Eckert, E.D. Dahlberg and C. Leighton, Phys. Rev. Lett, 94, 056602/1-4 (2005).
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7. "Nonlinear Multidimensional Scaling and Visualization of Earthquake Clusters Over Space, Time and Feature Space," Witold Dzwinel, David A. Yuen, Krzysztof Boryczko, Yehuda Ben-Zion, Shoichi Yoshioka, and Takeo Ito, Nonlinear Processes in Geophysics, 12, 117 (2005).
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6. "Phase Transition in MgSiO₃-perovskite: in the Earth's Lower Mantle", T. Tsuchiya, J. Tsuchiya, K. Umemoto, and Renata M. Wentzcovitch, Earth Planet. Sci. Lett, 224, 241-248 (2004).
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4. "Anomalous pressure-induced transition(s) in ice XI", K. Umemoto, Renata M. Wentzcovitch, S. Baroni, and S. de Gironcoli, Phys. Rev. Lett., 92, 105502/1 (2004). DOI: 10.1103/PhysRevLett.92.105502
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3."Amorphization in quenched ice VIII: A first-principles study", K. Umemoto and Renata M. Wentzcovitch, Phys. Rev. B, 69, 180103/1 (2004). DOI: 10.1103/PhysRevB.69.180103
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2. "Equation of state and elasticity of FeSi", R. Caracas and Renata M. Wentzcovitch, Geophys. Res. Lett., 31, L20603, (2004). DOI: 10.1029/2004GL020601.
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1. "Elasticity of post-perovskite MgSiO₃"Taku Tsuchiya, Jun Tsuchiya, Koichiro Umemoto, and Renata M. Wentzcovitch, Geophys. Res. Lett., 31, L14603 (2004) DOI: 10.1029/2004GL020278.
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