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Ulian, Gianfranco, Tosoni, Sergio, Valdrè, Giovanni (2013) Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg3Si4O10(OH)2] as model system. The Journal of Chemical Physics, 139 (20). 204101pp. doi:10.1063/1.4830405

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Reference TypeJournal (article/letter/editorial)
TitleComparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg3Si4O10(OH)2] as model system
JournalThe Journal of Chemical Physics
AuthorsUlian, GianfrancoAuthor
Tosoni, SergioAuthor
Valdrè, GiovanniAuthor
Year2013 (November 28)Volume139
Issue20
PublisherAIP Publishing
DOIdoi:10.1063/1.4830405Search in ResearchGate
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Mindat Ref. ID2364275Long-form Identifiermindat:1:5:2364275:7
GUID0
Full ReferenceUlian, Gianfranco, Tosoni, Sergio, Valdrè, Giovanni (2013) Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg3Si4O10(OH)2] as model system. The Journal of Chemical Physics, 139 (20). 204101pp. doi:10.1063/1.4830405
Plain TextUlian, Gianfranco, Tosoni, Sergio, Valdrè, Giovanni (2013) Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg3Si4O10(OH)2] as model system. The Journal of Chemical Physics, 139 (20). 204101pp. doi:10.1063/1.4830405
In(2013, November) The Journal of Chemical Physics Vol. 139 (20) AIP Publishing

See Also

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Ulian, Gianfranco, Tosoni, Sergio, Valdrè, Giovanni (2014) The compressional behaviour and the mechanical properties of talc [Mg3Si4O10(OH)2]: a density functional theory investigation. Physics and Chemistry of Minerals, 41 (8) 639-650 doi:10.1007/s00269-014-0677-x
Ulian, Gianfranco, Valdrè, Giovanni (2015) Density functional investigation of the thermophysical and thermochemical properties of talc [Mg3Si4O10(OH)2]. Physics and Chemistry of Minerals, 42 (2) 151-162 doi:10.1007/s00269-014-0708-7
Ulian, Gianfranco, Moro, Daniele, Valdrè, Giovanni (2021) Water adsorption behaviour on (001) pyrophyllite surface from ab initio Density Functional Theory simulations. Applied Clay Science, 212. 106221pp. doi:10.1016/j.clay.2021.106221
Ulian, Gianfranco, Valdrè, Giovanni (2023) Crystal-chemical, vibrational and electronic properties of 1M-phlogopite K(Mg,Fe)3Si3AlO10(OH)2 from Density Functional Theory simulations. Applied Clay Science, 246. 107166 doi:10.1016/j.clay.2023.107166
Ulian, Gianfranco, Moro, Daniele, Valdrè, Giovanni (2021) Thermodynamic, elastic, and vibrational (IR/Raman) behavior of mixed type-AB carbonated hydroxylapatite by density functional theory. American Mineralogist, 106 (12) 1928-1939 doi:10.2138/am-2021-7826
Ulian, Gianfranco, Moro, Daniele, Valdrè, Giovanni (2020) Infrared and Raman spectroscopic features of clinochlore Mg6Si4O10(OH)8: A density functional theory contribution. Applied Clay Science, 197. 105779pp. doi:10.1016/j.clay.2020.105779
Tosoni, Sergio, Tuma, Christian, Sauer, Joachim, Civalleri, Bartolomeo, Ugliengo, Piero (2007) A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case. The Journal of Chemical Physics, 127 (15). 154102pp. doi:10.1063/1.2790019
Di Liberto, Giovanni, Tosoni, Sergio, Illas, Francesc, Pacchioni, Gianfranco (2020) Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations. The Journal of Chemical Physics, 152 (18) 184704pp. doi:10.1063/5.0007138
Bruno, Marco, Prencipe, Mauro, Valdre’, Giovanni (2006) Ab initio quantum-mechanical modeling of pyrophyllite [Al2Si4O10(OH)2] and talc [Mg3Si4O10(OH)2] surfaces. Physics and Chemistry of Minerals, 33 (1) 63-71 doi:10.1007/s00269-005-0055-9
Peccati, Francesca, Corno, Marta, Delle Piane, Massimo, Ulian, Gianfranco, Ugliengo, Piero, Valdrè, Giovanni (2014) CO32– Mobility in Carbonate Apatite As Revealed by Density Functional Modeling. The Journal of Physical Chemistry C, 118 (2). 1364-1369 doi:10.1021/jp4108415
Ulian, Gianfranco, Moro, Daniele, Valdrè, Giovanni (2020) Thermodynamic and thermoelastic properties of wurtzite-ZnS by density functional theory. American Mineralogist, 105 (8). 1212-1222 doi:10.2138/am-2020-7330
 
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