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Ulian, Gianfranco, Moro, Daniele, Valdrè, Giovanni (2016) First-principles study of structural and surface properties of (001) and (010) surfaces of hydroxylapatite and carbonated hydroxylapatite. Journal of Applied Crystallography, 49 (6). 1893-1903 doi:10.1107/s160057671601390x

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Reference TypeJournal (article/letter/editorial)
TitleFirst-principles study of structural and surface properties of (001) and (010) surfaces of hydroxylapatite and carbonated hydroxylapatite
JournalJournal of Applied Crystallography
AuthorsUlian, GianfrancoAuthor
Moro, DanieleAuthor
Valdrè, GiovanniAuthor
Year2016 (December 1)Volume49
Issue6
PublisherInternational Union of Crystallography (IUCr)
DOIdoi:10.1107/s160057671601390xSearch in ResearchGate
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Mindat Ref. ID4674286Long-form Identifiermindat:1:5:4674286:1
GUID0
Full ReferenceUlian, Gianfranco, Moro, Daniele, Valdrè, Giovanni (2016) First-principles study of structural and surface properties of (001) and (010) surfaces of hydroxylapatite and carbonated hydroxylapatite. Journal of Applied Crystallography, 49 (6). 1893-1903 doi:10.1107/s160057671601390x
Plain TextUlian, Gianfranco, Moro, Daniele, Valdrè, Giovanni (2016) First-principles study of structural and surface properties of (001) and (010) surfaces of hydroxylapatite and carbonated hydroxylapatite. Journal of Applied Crystallography, 49 (6). 1893-1903 doi:10.1107/s160057671601390x
In(2016, December) Journal of Applied Crystallography Vol. 49 (6) International Union of Crystallography (IUCr)

Mineral Pages

MineralCitation Details
Hydroxylapatite

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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 (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
Moro, Daniele, Ulian, Gianfranco, Valdrè, Giovanni (2016) Nanoscale cross-correlated AFM, Kelvin probe, elastic modulus and quantum mechanics investigation of clay mineral surfaces: The case of chlorite. Applied Clay Science, 131. 175-181 doi:10.1016/j.clay.2015.11.023
Moro, Daniele, Ulian, Gianfranco, Valdrè, Giovanni (2019) 3D meso-nanostructures in cleaved and nanolithographed Mg-Al-hydroxysilicate (clinochlore): Topology, crystal-chemistry, and surface properties. Applied Clay Science, 169. 74-80 doi:10.1016/j.clay.2018.12.020
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
Ulian, Gianfranco, Moro, Daniele, Valdrè, Giovanni (2021) DFT Simulation of the Water Molecule Interaction with the (00l) Surface of Montmorillonite. Minerals, 11 (5) 501 doi:10.3390/min11050501
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
Moro, Daniele, Ulian, Gianfranco, Valdrè, Giovanni (2015) Single Molecule Investigation of Glycine–Chlorite Interaction by Cross-Correlated Scanning Probe Microscopy and Quantum Mechanics Simulations. Langmuir, 31. 4453-4463 doi:10.1021/acs.langmuir.5b00161
Ulian, Gianfranco, Moro, Daniele, Valdrè, Giovanni (2021) Benchmarking dispersion-corrected DFT methods for the evaluation of materials with anisotropic properties: structural, electronic, dielectric, optical and vibrational analysis of calcite (CaCO3, space group R3̄c) Physical Chemistry Chemical Physics, 23 (34) 18899-18907 doi:10.1039/d1cp02673a
Ulian, Gianfranco, Valdrè, Giovanni (2022) Structural and Elastic Behaviour of Sodalite Na8(Al6Si6O24)Cl2 at High-Pressure by First-Principle Simulations. Minerals, 12 (10) 1323 doi:10.3390/min12101323
Ulian, G., Valdre, G., Corno, M., Ugliengo, P. (2014) DFT investigation of structural and vibrational properties of type B and mixed A-B carbonated hydroxylapatite. American Mineralogist, 99 (1) 117-127 doi:10.2138/am.2014.4542
 
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