登录注册
Quick Links : Mindat手册The Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
主页关于 MindatMindat手册Mindat的历史版权Who We Are联系我们于 Mindat.org刊登广告
捐赠给 MindatCorporate Sponsorship赞助板页已赞助的板页在 Mindat刊登 广告的广告商于 Mindat.org刊登广告
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
搜索矿物的性质搜索矿物的化学Mineral Visual ExplorerAdvanced Locality Search随意显示任何一 种矿物Random Locality使用minID搜索邻近产地Search Articles搜索词汇表更多搜索选项
搜索:
矿物名称:
地区产地名称:
关键字:
 
Mindat手册添加新照片Rate Photos产区编辑报告Coordinate Completion Report添加词汇表项目
Mining Companies统计会员列表Mineral MuseumsClubs & Organizations矿物展及活动The Mindat目录表设备设置The Mineral QuizTime Machine
照片搜索Photo GalleriesSearch by ColorPhoto Colour Explorer今天最新的照片昨天最新的照片用户照片相集过去每日精选照片相集Photography

Demichelis, Raffaella, Noël, Yves, D'Arco, Philippe, Maschio, Lorenzo, Orlando, Roberto, Dovesi, Roberto (2010) Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional. Journal of Materials Chemistry, 20. 10417pp. doi:10.1039/c0jm00771d

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleStructure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional
JournalJournal of Materials Chemistry
AuthorsDemichelis, RaffaellaAuthor
Noël, YvesAuthor
D'Arco, PhilippeAuthor
Maschio, LorenzoAuthor
Orlando, RobertoAuthor
Dovesi, RobertoAuthor
Year2010Volume20
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c0jm00771dSearch in ResearchGate
Generate Citation Formats
Mindat Ref. ID4421936Long-form Identifiermindat:1:5:4421936:9
GUID0
Full ReferenceDemichelis, Raffaella, Noël, Yves, D'Arco, Philippe, Maschio, Lorenzo, Orlando, Roberto, Dovesi, Roberto (2010) Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional. Journal of Materials Chemistry, 20. 10417pp. doi:10.1039/c0jm00771d
Plain TextDemichelis, Raffaella, Noël, Yves, D'Arco, Philippe, Maschio, Lorenzo, Orlando, Roberto, Dovesi, Roberto (2010) Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional. Journal of Materials Chemistry, 20. 10417pp. doi:10.1039/c0jm00771d
In(2010) Journal of Materials Chemistry Vol. 20. Royal Society of Chemistry (RSC)

See Also

These are possibly similar items as determined by title/reference text matching only.

Noel, Yves, Demichelis, Raffaella, Pascale, Fabien, Ugliengo, Piero, Orlando, Roberto, Dovesi, Roberto (2009) Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum. Physics and Chemistry of Minerals, 36 (1) 47-59 doi:10.1007/s00269-008-0257-z
D’Arco, Philippe, Noel, Yves, Demichelis, Raffaella, Dovesi, Roberto (2009) Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation. The Journal of Chemical Physics, 131 (20). 204701pp. doi:10.1063/1.3251791
Maschio, Lorenzo, Demichelis, Raffaella, Orlando, Roberto, Pierre, Marco De La, Mahmoud, Agnes, Dovesi, Roberto (2014) The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities. Journal of Raman Spectroscopy, 45 (8). 710-715 doi:10.1002/jrs.4527
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
Demichelis, Raffaella, Civalleri, Bartolomeo, Noel, Yves, Meyer, Alessio, Dovesi, Roberto (2008) Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code. Chemical Physics Letters, 465. 220-225 doi:10.1016/j.cplett.2008.09.070
Demichelis, Raffaella, Noël, Yves, D’Arco, Philippe, Rérat, Michel, Zicovich-Wilson, Claudio M., Dovesi, Roberto (2011) Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals. The Journal of Physical Chemistry C, 115 (18). 8876-8885 doi:10.1021/jp110704x
Demichelis, Raffaella, Catti, Michele, Dovesi, Roberto (2009) Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A Quantum Mechanical ab Initio Study with the CRYSTAL06 Code. The Journal of Physical Chemistry C, 113 (16). 6785-6791 doi:10.1021/jp810084c
Erba, Alessandro, Maul, Jefferson, Demichelis, Raffaella, Dovesi, Roberto (2015) Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3. Physical Chemistry Chemical Physics, 17 (17). 11670-11677 doi:10.1039/c5cp01537e
Salustro, Simone, Sansone, Giuseppe, Zicovich-Wilson, Claudio M., Noël, Yves, Maschio, Lorenzo, Dovesi, Roberto (2017) The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum. Physical Chemistry Chemical Physics, 19 (22). 14478-14485 doi:10.1039/c7cp00093f
Civalleri, Bartolomeo, Napoli, Francesco, Noël, Yves, Roetti, Carla, Dovesi, Roberto (2006) Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study. CrystEngComm, 8. 364-371 doi:10.1039/b603150c
Szieberth, Dénes, Ferrari, Anna Maria, D'Arco, Philippe, Orlando, Roberto (2011) Ab initio modeling of trititanate nanotubes. Nanoscale, 3. 1113pp. doi:10.1039/c0nr00529k
 
and/or  
版权所有© mindat.org1993年至2026年，除了规定的地方。 Mindat.org全赖于全球数千个以上成员和支持者们的参与。
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
隐私政策 - 条款和条款细则 - 联络我们 - Report a bug/vulnerability Current server date and time: 2026.6.4 18:18:44
Go to top of page