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1-20 OF 142 RESULTS FOR
density functional theory
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Journal Article
Raman scattering of omphacite at high pressure: Toward its possible application to elastic geothermobarometry
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 December 2024
American Mineralogist (2024) 109 (12): 2105–2115.
Includes: Supplemental Content
Journal Article
High-pressure phase transition of olivine-type Mg 2 GeO 4 to a metastable forsterite-III type structure and their equations of state
R. Valli Divya, Gulshan Kumar, R.E. Cohen, Sally J. Tracy, Yue Meng, Stella Chariton, Vitali B. Prakapenka, Rajkrishna Dutta
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 December 2024
American Mineralogist (2024) 109 (12): 2052–2059.
Includes: Supplemental Content
Journal Article
Equilibrium Sn isotope fractionation between aqueous Sn and Sn-bearing minerals: Constrained by first-principles calculations
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 February 2024
American Mineralogist (2024) 109 (2): 265–273.
Includes: Supplemental Content
Journal Article
Hydrogen bond symmetrization and high-spin to low-spin transition of ε-FeOOH at the pressure of Earth’s lower mantle
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 December 2023
American Mineralogist (2023) 108 (12): 2209–2218.
Journal Article
Atomic-scale interlayer friction of gibbsite is lower than brucite due to interactions of hydroxyls
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 August 2023
American Mineralogist (2023) 108 (8): 1476–1482.
Includes: Supplemental Content
Journal Article
Magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria: A DFT cluster expansion study
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 June 2023
American Mineralogist (2023) 108 (6): 1109–1116.
Journal Article
Low-temperature crystallography and vibrational properties of rozenite (FeSO 4 ·4H 2 O), a candidate mineral component of the polyhydrated sulfate deposits on Mars
Johannes M. Meusburger, Karen A. Hudson-Edwards, Chiu C. Tang, Eamonn T. Connolly, Rich A. Crane, A. Dominic Fortes
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 June 2023
American Mineralogist (2023) 108 (6): 1080–1091.
Journal Article
Arsenic clustering in arsenian pyrite: A combined photoemission and theoretical modeling study
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 May 2023
American Mineralogist (2023) 108 (5): 941–949.
Journal Article
Nudged elastic band calculations of the ( 4 H ) Si X hydrogarnet type defect in Mg 2 SiO 4 forsterite
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 May 2023
American Mineralogist (2023) 108 (5): 959–967.
Journal Article
Volumes and spin states of FeH x : Implication for the density and temperature of the Earth’s core
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 03 April 2023
American Mineralogist (2023) 108 (4): 667–674.
Journal Article
Characterization of vandenbrandeite: A potential alteration product of spent nuclear fuel
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 03 April 2023
American Mineralogist (2023) 108 (4): 695–708.
Journal Article
Solid solution of CaSiO 3 and MgSiO 3 perovskites in the lower mantle: The role of ferrous iron
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 March 2023
American Mineralogist (2023) 108 (3): 439–446.
Journal Article
A Simplified Method for Performing Vector‐Valued Probabilistic Seismic Hazard Analysis
Publisher: Seismological Society of America
Published: 08 December 2022
Bulletin of the Seismological Society of America (2023) 113 (1): 348–360.
Journal Article
An ab-initio study on the thermodynamics of disulfide, sulfide, and bisulfide incorporation into apatite and the development of a more comprehensive temperature, pressure, pH, and composition-dependent model for ionic substitution in minerals
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 November 2022
American Mineralogist (2022) 107 (11): 1995–2007.
Journal Article
Effects of electronegativities and charge delocalization on Q 2 Raman shifts of alkaline- and alkaline earth-bearing glasses and metasilicate crystals
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 November 2022
American Mineralogist (2022) 107 (11): 2044–2053.
Journal Article
Spectroscopic study on the local structure of sulfate (S O 4 2 − ) incorporated in scorodite (FeAsO 4 ·2H 2 O) lattice: Implications for understanding the Fe(III)-As(V)-S O 4 2 − -bearing minerals formation
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 03 October 2022
American Mineralogist (2022) 107 (10): 1840–1849.
Journal Article
Marchettiite, (NH 4 )C 5 H 3 N 4 O 3 , a new organic mineral from Mount Cervandone, Devero Valley, Western–Central Alps, Italy
Alessandro Guastoni, Fabrizio Nestola, Federico Zorzi, Arianna Lanza, Michelle Ernst, Paolo Gentile, Sergio Andò, Alessandra Lorenzetti
Journal: Mineralogical Magazine
Published: 19 August 2022
Mineralogical Magazine (2022) 86 (6): 966–974.
Journal Article
Beryllium incorporation in corundum
Journal: Mineralogical Magazine
Published: 13 July 2022
Mineralogical Magazine (2022) 86 (5): 758–766.
Journal Article
A Density Functional Theory (DFT) Investigation of Sulfur-Based Adsorbate Interactions on Alumina and Calcite Surfaces
Journal: Clays and Clay Minerals
Publisher: Clay Minerals Society
Published: 01 June 2022
Clays and Clay Minerals (2022) 70 (3): 370–385.
Includes: Supplemental Content
Journal Article
Ab initio study of the structure and relative stability of MgSiO 4 H 2 polymorphs at high pressures and temperatures
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 May 2022
American Mineralogist (2022) 107 (5): 781–789.
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density functional theory
Scope Notes: Added to Thesaurus in 2016.
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density-functional theory
DFT (density functional theory)