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Renata M. Wentzcovitch
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Journal Article

Ab initio study of water speciation in forsterite: Importance of the entropic effect

Tian Qin, Renata M. Wentzcovitch, Koichiro Umemoto, Marc M. Hirschmann, David L. Kohlstedt
Published: 01 May 2018
American Mineralogist (2018) 103 (5): 692–699.
DOI: https://doi.org/10.2138/am-2018-6262
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Journal Article

First-principles elasticity of monocarboaluminate hydrates

Juhyuk Moon, Seyoon Yoon, Renata M. Wentzcovitch, Paulo J.M. Monteiro
Published: 01 July 2014
American Mineralogist (2014) 99 (7): 1360–1368.
DOI: https://doi.org/10.2138/am.2014.4597
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Journal Article

First-principles studies of spin-state crossovers of iron in perovskite

Renata M. Wentzcovitch, Han Hsu, Koichiro Umemoto
Published: 01 September 2012
European Journal of Mineralogy (2012) 24 (5): 851–862.
DOI: https://doi.org/10.1127/0935-1221/2012/0024-2249
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Journal Article

A first-principles investigation of hydrous defects and IR frequencies in forsterite: The case for Si vacancies

Koichiro Umemoto, Renata M. Wentzcovitch, Marc M. Hirschmann, David L. Kohlstedt, Anthony C. Withers
Published: 01 October 2011
American Mineralogist (2011) 96 (10): 1475–1479.
DOI: https://doi.org/10.2138/am.2011.3720
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Journal Article

Thermodynamic Properties and Phase Relations in Mantle Minerals Investigated by First Principles Quasiharmonic Theory

Renata M. Wentzcovitch, Yonggang G. Yu, Zhongqing Wu
Published: 01 January 2010
Reviews in Mineralogy and Geochemistry (2010) 71 (1): 59–98.
DOI: https://doi.org/10.2138/rmg.2010.71.4
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Journal Article

First Principles Quasiharmonic Thermoelasticity of Mantle Minerals

Renata M. Wentzcovitch, Zhongqing Wu, Pierre Carrier
Published: 01 January 2010
Reviews in Mineralogy and Geochemistry (2010) 71 (1): 99–128.
DOI: https://doi.org/10.2138/rmg.2010.71.5
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Journal Article

Spin-State Crossover of Iron in Lower-Mantle Minerals: Results of DFT+ U Investigations

Han Hsu, Koichiro Umemoto, Zhongqing Wu, Renata M. Wentzcovitch
Published: 01 January 2010
Reviews in Mineralogy and Geochemistry (2010) 71 (1): 169–199.
DOI: https://doi.org/10.2138/rmg.2010.71.09
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Journal Article

Multi-Mbar Phase Transitions in Minerals

Koichiro Umemoto, Renata M. Wentzcovitch
Published: 01 January 2010
Reviews in Mineralogy and Geochemistry (2010) 71 (1): 299–314.
DOI: https://doi.org/10.2138/rmg.2010.71.14
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Journal Article

Low-pressure clino- to high-pressure clinoenstatite phase transition: A phonon-related mechanism

Yonggang G. Yu, Renata M. Wentzcovitch
Published: 01 April 2009
American Mineralogist (2009) 94 (4): 461–466.
DOI: https://doi.org/10.2138/am.2009.3071
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Journal Article

Vibrational properties of δ-AlOOH under pressure

Jun Tsuchiya, Taku Tsuchiya, Renata M. Wentzcovitch
Published: 01 February 2008
American Mineralogist (2008) 93 (2-3): 477–482.
DOI: https://doi.org/10.2138/am.2008.2627
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Journal Article

Ab initio study of MgSiO3 low-clinoenstatite at high pressure

Wenhui Duan, Bijaya B. Karki, Renata M. Wentzcovitch, B.L. Gu
Published: 01 May 2001
American Mineralogist (2001) 86 (5-6): 762–766.
DOI: https://doi.org/10.2138/am-2001-5-617
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Journal Article

High-pressure elasticity of alumina studied by first principles

Wenhui Duan, Bijaya B. Karki, Renata M. Wentzcovitch
Published: 01 December 1999
American Mineralogist (1999) 84 (11-12): 1961–1966.
DOI: https://doi.org/10.2138/am-1999-11-1225
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Journal Article

Crystal chemistry of forsterite; a first-principles study

Renata M. Wentzcovitch, Lars Stixrude
Published: 01 August 1997
American Mineralogist (1997) 82 (7-8): 663–671.
DOI: https://doi.org/10.2138/am-1997-7-802
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