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Civalleri, Bartolomeo, Zicovich-Wilson, Claudio M., Valenzano, Loredana, Ugliengo, Piero (2008) B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals. CrystEngComm, 10. 405-410 doi:10.1039/b715018k

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Reference TypeJournal (article/letter/editorial)
TitleB3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
JournalCrystEngComm
AuthorsCivalleri, BartolomeoAuthor
Zicovich-Wilson, Claudio M.Author
Valenzano, LoredanaAuthor
Ugliengo, PieroAuthor
Year2008Volume10
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/b715018kSearch in ResearchGate
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Mindat Ref. ID4442908Long-form Identifiermindat:1:5:4442908:1
GUID0
Full ReferenceCivalleri, Bartolomeo, Zicovich-Wilson, Claudio M., Valenzano, Loredana, Ugliengo, Piero (2008) B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals. CrystEngComm, 10. 405-410 doi:10.1039/b715018k
Plain TextCivalleri, Bartolomeo, Zicovich-Wilson, Claudio M., Valenzano, Loredana, Ugliengo, Piero (2008) B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals. CrystEngComm, 10. 405-410 doi:10.1039/b715018k
In(2008) CrystEngComm Vol. 10. Royal Society of Chemistry (RSC)

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Civalleri, Bartolomeo, Maschio, Lorenzo, Ugliengo, Piero, Zicovich-Wilson, Claudio M. (2010) Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term. Physical Chemistry Chemical Physics, 12 (24). 6382pp. doi:10.1039/c001192d
Ugliengo, Piero, Zicovich-Wilson, Claudio M., Tosoni, Sergio, Civalleri, Bartolomeo (2009) Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)2, Ca(OH)2 and kaolinite. Journal of Materials Chemistry, 19. 2564pp. doi:10.1039/b819020h
Civalleri, Bartolomeo, Ugliengo, Piero, Zicovich-Wilson, Claudio M., Dovesi, Roberto (2009) Ab initio modeling of layered materials with the CRYSTAL code: an overview. Zeitschrift für Kristallographie - Crystalline Materials, 224 (5) doi:10.1524/zkri.2009.1144
Rimola, Albert, Civalleri, Bartolomeo, Ugliengo, Piero (2010) Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study. Physical Chemistry Chemical Physics, 12 (24). 6357pp. doi:10.1039/c000009d
Rimola, Albert, Civalleri, Bartolomeo, Ugliengo, Piero (2008) Neutral vs Zwitterionic Glycine Forms at the Water/Silica Interface: Structure, Energies, and Vibrational Features from B3LYP Periodic Simulations. Langmuir, 24. 14027-14034 doi:10.1021/la8029352
Demichelis, Raffaella, Noël, Yves, Ugliengo, Piero, Zicovich-Wilson, Claudio M., Dovesi, Roberto (2011) Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions. The Journal of Physical Chemistry C, 115 (27). 13107-13134 doi:10.1021/jp200523x
Tosoni, Sergio, Civalleri, Bartolomeo, Ugliengo, Piero (2010) Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study. The Journal of Physical Chemistry C, 114 (47). 19984-19992 doi:10.1021/jp103918g
Rimola, Albert, Sodupe, Mariona, Tosoni, Sergio, Civalleri, Bartolomeo, Ugliengo, Piero (2006) Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface:  First Principles B3LYP Periodic Simulation. Langmuir, 22. 6593-6604 doi:10.1021/la0610203
Tan, Jin-Chong, Civalleri, Bartolomeo, Lin, Chung-Cherng, Valenzano, Loredana, Galvelis, Raimondas, Chen, Po-Fei, Bennett, Thomas D., Mellot-Draznieks, Caroline, Zicovich-Wilson, Claudio M., Cheetham, Anthony K. (2012) Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework. Physical Review Letters, 108 (9). doi:10.1103/physrevlett.108.095502
Corno, Marta, Orlando, Roberto, Civalleri, Bartolomeo, Ugliengo, Piero (2007) Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs. European Journal of Mineralogy, 19 (5) 757-767 doi:10.1127/0935-1221/2007/0019-1764
Pedone, Alfonso, Malavasi, Gianluca, Menziani, M. Cristina, Segre, Ulderico, Musso, Federico, Corno, Marta, Civalleri, Bartolomeo, Ugliengo, Piero (2008) FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations. Chemistry of Materials, 20. 2522-2531 doi:10.1021/cm703437y
 
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