2009
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.
PDF
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.
PDF
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.
PDF
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.
PDF
2008
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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).
PDF
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
PDF
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.
PDF
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).
PDF
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.
PDF
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).
PDF
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).
PDF
111. "Electrostatically Embedded Many Body Expansion for Simulations", E. E. Dahlke, and D. G. Truhlar, J. Chem. Theor. Comput, 4, 1-6 (2008).
PDF
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).
PDF
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).
PDF
108. "Why is terrestrial subduction one-sided?", T. Gerya, J. Connolly, and D. A. Yuen, Geology, 36, (2008). DOI: 10.1130/G240 60A.
PDF
107. "Role of Korteweg stresses in geodynamics", G. Morra, and D.
A. Yuen, Geophys. Res. Lett., 35, L07304 (2008). DOI: 10.1029/2007GL032860.
PDF
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).
PDF
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.
PDF
104. "Infrared Optical Properties of Ferropericlase (Mg1-xFexO): 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).
PDF
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).
PDF
102. "Phase equilibria trigger for explosive volcanic eruptions", S. J. Fowler, and F. Spera, GRL, 35, L08309 (2008). DOI:
10.1029/2008GL033665.
PDF
2007
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
PDF
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.
PDF
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.
PDF
96. "Composition controlled spin polarization in Co1-xFexS2 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.
PDF
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.
PDF
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).
PDF
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.
PDF
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).
PDF
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.
PDF
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).
PDF
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).
PDF
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).
PDF
87. "Free Energies of Formation of Metal Clusters and Nanoparticles from Molecular Simulations: Aln 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).
PDF
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).
PDF
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).
PDF
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).
PDF
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).
PDF
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).
PDF
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).
PDF
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).
PDF
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).
PDF
78."Preface to Computational Challenges in the Earth Sciences", D.
A. Yuen and H. Zhang, Phys. Earth Planet. Inter., 163, 1 (2007).
PDF
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).
PDF
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).
PDF
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).
PDF
74."Computational Challenges in the Earth Sciences", D. A.
Yuen, Physics Earth Planetary Inter., 163, 360 pages, 2007.
PDF
73."Accurate computation of shear viscosity from equilibrium molecular dynamics simulations", D. Nevins and F. Spera, Molecular Simulation, 33, 1261-1266 (2007).
PDF
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).
PDF
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).
PDF
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.
PDF
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.
PDF
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.
PDF
2006
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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).
PDF
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.
PDF
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).
PDF
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).
PDF
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).
PDF
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.
PDF
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.
PDF
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
PDF
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).
PDF
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.
PDF
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).
PDF
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.
PDF
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
PDF
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.
PDF
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.
PDF
38. "Density functional study of vibrational and thermodynamic properties of ringwoodite", Y. Yu and
Renata M. Wentzcovitch,
J. Geophys. Res.,
111, B12202 (2006). DOI: 10.1029/2006JB004282.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
32."Electronic structure of Co1-xFexS2", K. Umemoto, Renata M. Wentzcovitch, L. Wang, and C. Leighton, Phys. Stat. Sol. (b), 243, 2117 (2006). DOI: 10.1002/pssb.200666821.
PDF
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.
PDF
30. "Elasticity of CaSiO
3 perovskite at high pressure and
high temperature", L. Li, D. Weidner, J. Brodholt, D. Alfve, G.
D. Price, R. Caracas, and
Renata M.
Wentzcovitch,
Phys. Earth
Planet. Int.,
155, 249-259
(2006).
DOI: 10.1016/j.pepi.2005.12.006.
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29. "Phase stability of CaSiO
3 perovskite at high pressure
and high temperature: insights from ab initio molecular dynamics",
L. Li, D. Weidner, J. Brodholt, D. Alfve', G. D. Price, and
Renata M.
Wentzcovitch,
Phys. Earth Planet. Int.,
155,
260-268 (2006). DOI: 10.1016/j.pepi.2005.12.007.
PDF
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).
PDF
27."Vibrational and thermodynamic properties of Ringwoodite", Y. Yu and R. M. Wentzcovitch, J. Geophys. Res., 111, B12202 (2006).
PDF
26."Composition controlled spin polarization in Co1-xFexS2: 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).
PDF
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).
PDF
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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2005
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF
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.
PDF,
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.
PDF
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).
PDF
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).
PDF
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).
PDF
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.
PDF
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.
PDF
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).
PDF
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).
PDF
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).
PDF
8 "Co1-xFexS2: 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).
PDF
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).
PDF
2004
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).
PDF
5. "Thermoelastic properties of of MgSiO
3-perovskite: insights on the nature of the Earth's lower mantle",
Renata M. Wentzcovitch, B. B. Karki, M. Cococcioni, and S. de Gironcoli,
Phys. Rev. Lett. 92, 018501 (2004). DOI: 10.1103/PhysRevLett.92.018501
PDF
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
PDF
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
PDF
2. "Equation of state and elasticity of FeSi", R.
Caracas and Renata
M. Wentzcovitch, Geophys. Res. Lett., 31,
L20603, (2004).
DOI: 10.1029/2004GL020601.
PDF
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.
PDF
Presentations
"Metadata Management for Distributed First Principles Calculations in VLab -
A Collaborative Grid/Portal System for Geomaterials Computations", Pedro R.C. da Silveira, Cesar R.S. da Silva and Renata M. Wentzcovitch (2006).
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