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Geng, Ming, Jónsson, Hannes (2019) Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure. Physical Chemistry Chemical Physics, 21 (3). 1009-1013 doi:10.1039/c8cp06702c

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Reference TypeJournal (article/letter/editorial)
TitleDensity functional theory calculations and thermodynamic analysis of bridgmanite surface structure
JournalPhysical Chemistry Chemical Physics
AuthorsGeng, MingAuthor
Jónsson, HannesAuthor
Year2019Volume21
Issue3
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c8cp06702cSearch in ResearchGate
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Mindat Ref. ID4037302Long-form Identifiermindat:1:5:4037302:1
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Full ReferenceGeng, Ming, Jónsson, Hannes (2019) Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure. Physical Chemistry Chemical Physics, 21 (3). 1009-1013 doi:10.1039/c8cp06702c
Plain TextGeng, Ming, Jónsson, Hannes (2019) Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure. Physical Chemistry Chemical Physics, 21 (3). 1009-1013 doi:10.1039/c8cp06702c
In(2019) Physical Chemistry Chemical Physics Vol. 21 (3) Royal Society of Chemistry (RSC)

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Geng, Ming, Jónsson, Hannes (2019) Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface. The Journal of Physical Chemistry C, 123 (1). 464-472 doi:10.1021/acs.jpcc.8b09047
Pedersen, Andreas, Pizzagalli, Laurent, Jónsson, Hannes (2017) Optimal atomic structure of amorphous silicon obtained from density functional theory calculations. New Journal of Physics, 19. 63018pp. doi:10.1088/1367-2630/aa732e
Kolb, Manuel J., Garden, Anna L., Badan, Cansin, Garrido Torres, José A., Skúlason, Egill, Juurlink, Ludo B. F., Jónsson, Hannes, Koper, Marc T. M. (2019) Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations. Physical Chemistry Chemical Physics, 21 (31). 17142-17151 doi:10.1039/c9cp02330e
Iron, Mark A., Gropp, Jonathan (2019) Cost-effective density functional theory (DFT) calculations of equilibrium isotopic fractionation in large organic molecules. Physical Chemistry Chemical Physics, 21 (32). 17555-17570 doi:10.1039/c9cp02975c
Gudmundsdóttir, Hildur, Zhang, Yao, Weber, Peter M., Jónsson, Hannes (2013) Self-interaction corrected density functional calculations of molecular Rydberg states. The Journal of Chemical Physics, 139 (19). 194102pp. doi:10.1063/1.4829539
Sokołowski, Stefan, Pizio, Orest (2019) Density functional theory for the microscopic structure of nanoparticles at the liquid–liquid interface. Physical Chemistry Chemical Physics, 21 (6). 3073-3082 doi:10.1039/c8cp07449f
Ivanov, Aleksei V., Jónsson, Elvar Ö., Vegge, Tejs, Jónsson, Hannes (2021) Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems. Computer Physics Communications, 267. 108047pp. doi:10.1016/j.cpc.2021.108047
Arumugam, Krishnamoorthy, Burton, Neil A. (2019) Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions. Physical Chemistry Chemical Physics, 21 (6). 3227-3241 doi:10.1039/c8cp05412f
Laplaza, Rubén, Polo, Victor, Contreras-García, Julia (2019) Localizing electron density errors in density functional theory. Physical Chemistry Chemical Physics, 21 (37). 20927-20938 doi:10.1039/c9cp02806d
Schmerwitz, Yorick L. A., Ivanov, Aleksei V., Jónsson, Elvar Ö., Jónsson, Hannes, Levi, Gianluca (2022) Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting. The Journal of Physical Chemistry Letters, 13 (18) 3990-3999 doi:10.1021/acs.jpclett.2c00741
Nanba, Yusuke, Koyama, Michihisa (2022) Thermodynamic stability of Pd–Ru alloy nanoparticles: combination of density functional theory calculations, supervised learning, and Wang–Landau sampling. Physical Chemistry Chemical Physics, 24 (25) 15452-15461 doi:10.1039/d2cp01848a
 
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