Renata Wentzcovitch Chemical Engineering and Materials Science Hsu, Han, and Renata M. Wentzcovitch. 2014. First-principles study of intermediate-spin ferrous iron in the earth's lower mantle. Physical Review B - Condensed Matter and Materials Physics 90 (19) (NOV 18).

Moon, Juhyuk, Seyoon Yoon, Renata M. Wentzcovitch, and Paulo J. M. Monteiro. 2014. First-principles elasticity of monocarboaluminate hydrates. American Mineralogist 99 (7) (JUL 01): 1360-8.

Sun, Tao, Dong-Bo Zhang, and Renata M. Wentzcovitch. 2014. Dynamic stabilization of cubic CaSi O3 perovskite at high temperatures and pressures from ab initio molecular dynamics. Physical Review B - Condensed Matter and Materials Physics 89 (9) (MAR 26).

Topsakal, M., and Renata M. Wentzcovitch. 2014. Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE = La-Lu). Computational Materials Science 95 (AUG 19): 263-70.

Umemoto, Koichiro, Burak Himmetoglu, Jian-Ping Wang, Renata M. Wentzcovitch, and Matteo Cococcioni. 2014. Searching for high magnetization density in bulk Fe: The new metastable Fe6 phase. Journal of Physics Condensed Matter 27 (1) (JAN 14).

Wu, S. Q., M. Ji, C. Z. Wang, M. C. Nguyen, X. Zhao, K. Umemoto, Renata M. Wentzcovitch, and K. M. Ho. 2014. An adaptive genetic algorithm for crystal structure prediction. Journal of Physics Condensed Matter 26 (3) (JAN 22).

Wu, Zhongqing, and Renata M. Wentzcovitch. 2014. Spin crossover in ferropericlase and velocity heterogeneities in the lower mantle. Proceedings of the National Academy of Sciences of the United States of America 111, (29) (JUL 22), 10.1073/pnas.1322427111.

Zhang, Dong-Bo, Tao Sun, and Renata M. Wentzcovitch. 2014. Phonon quasiparticles and anharmonic free energy in complex systems. Physical Review Letters 112 (5) (FEB 05).

Da Silveira, Pedro R. C., Lahiru Gunathilake, Alexander Holiday, David A. Yuen, M. Nunez Valdez, and Renata M. Wentzcovitch. 2013. Ab initio elasticity workflow in the VLab Science Gateway. ACM International Conference Proceeding Series. 2013. 10.1145/2484762.2484823.

Nunez-Valdez, M., Z. Wu, Y. G. Yu, and Renata M. Wentzcovitch. 2013. Thermal elasticity of (Fex,Mg1-x)2SiO 4 olivine and wadsleyite. Geophysical Research Letters 40 (2) (JAN 28): 290-4.

Tosi, Nicola, David A. Yuen, Nico de Koker, and Renata M. Wentzcovitch. 2013. Mantle dynamics with pressure- and temperature-dependent thermal expansivity and conductivity. Physics of the Earth and Planetary Interiors 217 (APR 01): 48-58.

Wu, Zhongqing, Joao F. Justo, and Renata M. Wentzcovitch. 2013. Elastic anomalies in a Renata Wentzcovitch Chemical Engineering and Materials Science spin-crossover system: Ferropericlase at lower mantle conditions. Physical Review Letters 110 (22) (MAY 30).

Yu, Yonggang G., Victor L. Vinograd, Bjorn Winkler, and Renata M. Wentzcovitch. 2013. Phase equilibria of (Mg,Fe)2SiO4 at the earth's upper mantle conditions from first-principles studies. Physics of the Earth and Planetary Interiors 217 (APR 01): 36-47.

Hsu, Han, Peter Blaha, and Renata M. Wentzcovitch. 2012. Ferromagnetic insulating state in tensile-strained LaCoO 3 thin films from LDA + U calculations. Physical Review B - Condensed Matter and Materials Physics 85 (14) (APR 11).

Hsu, Han, Yonggang G. Yu, and Renata M. Wentzcovitch. 2012. Spin crossover of iron in aluminous MgSiO3 perovskite and post-perovskite. Earth and Planetary Science Letters 359-360 (DEC 05): 34-9.

Moon, Juhyuk, Seyoon Yoon, Renata M. Wentzcovitch, Simon M. Clark, and Paulo J. M. Monteiro. 2012. Elastic properties of tricalcium aluminate from high-pressure experiments and first-principles calculations. Journal of the American Ceramic Society 95 (9) (SEP 01): 2972-8.

Nunez Valdez, Maribel, Koichiro Umemoto, and Renata M. Wentzcovitch. 2012. Elasticity of diamond at high pressures and temperatures. Applied Physics Letters 101 (17) (OCT 22).

Nunez Valdez, Maribel, Zhongqing Wu, Yonggang G. Yu, Justin Revenaugh, and Renata M. Wentzcovitch. 2012. Thermoelastic properties of ringwoodite (Fe x,Mg 1-x) 2SiO 4: Its relationship to the 520km seismic discontinuity. Earth and Planetary Science Letters 351-352 (OCT 15): 115-22.

Sun, Tao, and Renata M. Wentzcovitch. 2012. Direct determination of electric current in Born-Oppenheimer molecular dynamics. Chemical Physics Letters 554 (DEC 03): 15-9.

Wentzcovitch, Renata M., Han Hsu, and Koichiro Umemoto. 2012. First-principles studies of spin-state crossovers of iron in perovskite. European Journal of Mineralogy 24 (5) (OCT 01): 851-62.

Yu, Yonggang G., Han Hsu, Matteo Cococcioni, and Renata M. Wentzcovitch. 2012. Spin states and hyperfine interactions of iron incorporated in MgSiO 3 post- perovskite. Earth and Planetary Science Letters 331-332 (MAY 15): 1-7.

Himmetoglu, Burak, Renata M. Wentzcovitch, and Matteo Cococcioni. 2011. First- principles study of electronic and structural properties of CuO. Physical Review B 84 (11) (SEP 14): 115108.

Hsu, Han, Peter Blaha, Matteo Cococcioni, and Renata M. Wentzcovitch. 2011. Spin- state crossover and hyperfine interactions of ferric iron in MgSiO3 perovskite. Renata Wentzcovitch Chemical Engineering and Materials Science Physical Review Letters 106 (11) (MAR 14): 118501.

Hsu, Han, Koichiro Umemoto, Matteo Cococcioni, and Renata M. Wentzcovitch. 2011. The Hubbard U correction for iron-bearing minerals: A discussion based on (Mg,Fe)SiO3 Perovskite. Physics of the Earth and Planetary Interiors 185 (1-2) (MAR): 13-9.

Ji, Min, Koichiro Umemoto, Cai-Zhuang Wang, Kai-Ming Ho, and Renata M. Wentzcovitch. 2011. Ultrahigh-pressure phases of H2O ice predicted using an adaptive genetic algorithm. Physical Review B 84 (22) (DEC 13): 220105.

Matyska, Ctirad, David A. Yuen, Renata M. Wentzcovitch, and Hana Cizkova. 2011. The impact of variability in the rheological activation parameters on lower-mantle viscosity stratification and its dynamics. Physics of the Earth and Planetary Interiors 188 (1-2) (SEP): 1-8.

Nunez-Valdez, M., P. da Silveira, and R. M. Wentzcovitch. 2011. Influence of iron on the elastic properties of wadsleyite and ringwoodite. Journal of Geophysical Research-Solid Earth 116 (DEC 28): B12207.

Shahnas, M. H., W. R. Peltier, Z. Wu, and R. Wentzcovitch. 2011. The high-pressure electronic spin transition in iron: Potential impacts upon mantle mixing. Journal of Geophysical Research-Solid Earth 116 (AUG 9): B08205.

Umemoto, Koichiro, and Renata M. Wentzcovitch. 2011. Effect of the d electrons on phase transitions in transition-metal sesquioxides. Physics and Chemistry of Minerals 38 (5) (MAY): 387-95.

Umemoto, Koichiro, and Renata M. Wentzcovitch. 2011. Two-stage dissociation in MgSiO3 post-perovskite. Earth and Planetary Science Letters 311 (3-4) (NOV 15): 225-9.

Umemoto, Koichiro, Renata M. Wentzcovitch, Marc M. Hirschmann, David L. Kohlstedt, and Anthony C. Withers. 2011. A first-principles investigation of hydrous defects and IR frequencies in forsterite: The case for Si vacancies. American Mineralogist 96 (10) (OCT): 1475-9.

Wu, Shunqing, Koichiro Umemoto, Min Ji, Cai-Zhuang Wang, Kai-Ming Ho, and Renata M. Wentzcovitch. 2011. Identification of post-pyrite phase transitions in SiO2 by a genetic algorithm. Physical Review B 83 (18) (MAY 16): 184102.

Wu, Zhongqing, and Renata M. Wentzcovitch. 2011. Quasiharmonic thermal elasticity of crystals: An analytical approach. Physical Review B 83 (18) (MAY 25): 184115.

Yu, Yonggang G., Renata M. Wentzcovitch, Victor L. Vinograd, and Ross J. Angel. 2011. Thermodynamic properties of MgSiO3 majorite and phase transitions near 660 km depth in MgSiO3 and Mg2SiO4: A first principles study. Journal of Geophysical Research-Solid Earth 116 (FEB 25): B02208. Renata Wentzcovitch Chemical Engineering and Materials Science Hsu, Han, Koichiro Umemoto, Zhongqing Wu, and Renata M. Wentzcovitch. 2010. Spin- state crossover of iron in lower-mantle minerals: Results of DFT+U investigations; PREPRINT.