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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

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Reference TypeJournal (article/letter/editorial)
TitleDFT Simulation of the Water Molecule Interaction with the (00l) Surface of Montmorillonite
JournalMinerals
AuthorsUlian, GianfrancoAuthor
Moro, DanieleAuthor
Valdrè, GiovanniAuthor
Year2021 (May 9)Volume11
Issue5
PublisherMDPI AG
URL
Download URLhttps://www.mdpi.com/2075-163X/11/5/501/pdf?version=1620553739
DOIdoi:10.3390/min11050501Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID13422161Long-form Identifiermindat:1:5:13422161:0
GUID0
Full ReferenceUlian, 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
Plain TextUlian, 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
In(2021, May) Minerals Vol. 11 (5) MDPI AG

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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 (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
Martín, Domingo, Moro, Daniele, Ulian, Gianfranco, Valdrè, Giovanni (2020) Monte Carlo SEM-EDS Nano-Microanalysis Strategy of Historical Mineral Pigments: The Simulation of the Egyptian Blue from Pompeii (Italy) as an Example. Minerals, 10 (9) 807 doi:10.3390/min10090807
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, 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) Thermodynamic and thermoelastic properties of wurtzite-ZnS by density functional theory. American Mineralogist, 105 (8). 1212-1222 doi:10.2138/am-2020-7330
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 (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
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 (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
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
 
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