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

Zicovich-Wilson, C. M., Torres, F. J., Pascale, F., Valenzano, L., Orlando, R., Dovesi, R. (2008) Ab initiosimulation of the IR spectra of pyrope, grossular, and andradite. Journal of Computational Chemistry, 29 (13). 2268-2278 doi:10.1002/jcc.20993

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleAb initiosimulation of the IR spectra of pyrope, grossular, and andradite
JournalJournal of Computational Chemistry
AuthorsZicovich-Wilson, C. M.Author
Torres, F. J.Author
Pascale, F.Author
Valenzano, L.Author
Orlando, R.Author
Dovesi, R.Author
Year2008 (October)Volume29
Issue13
PublisherWiley
DOIdoi:10.1002/jcc.20993Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3149115Long-form Identifiermindat:1:5:3149115:8
GUID0
Full ReferenceZicovich-Wilson, C. M., Torres, F. J., Pascale, F., Valenzano, L., Orlando, R., Dovesi, R. (2008) Ab initiosimulation of the IR spectra of pyrope, grossular, and andradite. Journal of Computational Chemistry, 29 (13). 2268-2278 doi:10.1002/jcc.20993
Plain TextZicovich-Wilson, C. M., Torres, F. J., Pascale, F., Valenzano, L., Orlando, R., Dovesi, R. (2008) Ab initiosimulation of the IR spectra of pyrope, grossular, and andradite. Journal of Computational Chemistry, 29 (13). 2268-2278 doi:10.1002/jcc.20993
In(2008, October) Journal of Computational Chemistry Vol. 29 (13) Wiley

See Also

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

Dovesi, R., Valenzano, L., Pascale, F., Zicovich-Wilson, C. M., Orlando, R. (2009) Ab initioquantum-mechanical simulation of the Raman spectrum of grossular. Journal of Raman Spectroscopy, 40 (4). 416-418 doi:10.1002/jrs.2144
Zicovich-Wilson, C. M., Pascale, F., Roetti, C., Saunders, V. R., Orlando, R., Dovesi, R. (2004) Calculation of the vibration frequencies of ?-quartz: The effect of Hamiltonian and basis set. Journal of Computational Chemistry, 25 (15). 1873-1881 doi:10.1002/jcc.20120
Orlando, R., Torres, F. J., Pascale, F., Ugliengo, P., Zicovich-Wilson, C., Dovesi, R. (2006) Vibrational Spectrum of Katoite Ca3Al2[(OH)4]3:  A Periodic ab Initio Study. The Journal of Physical Chemistry B, 110 (2). 692-701 doi:10.1021/jp053602j
Pascale, F., Zicovich-Wilson, C. M., López Gejo, F., Civalleri, B., Orlando, R., Dovesi, R. (2004) The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code. Journal of Computational Chemistry, 25 (6). 888-897 doi:10.1002/jcc.20019
Prencipe, M., Pascale, F., Zicovich-Wilson, C. M., Saunders, V. R., Orlando, R., Dovesi, R. (2004) The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation. Physics and Chemistry of Minerals, 31 (8) 559-564 doi:10.1007/s00269-004-0418-7
Demichelis, R., Noel, Y., Zicovich-Wilson, C.M., Roetti, C., Valenzano, L., Dovesi, R. (2008) Ab-initio quantum mechanical study of akdalaite (5Al2O3·H2O): Structure and vibrational spectrum. Journal of Physics: Conference Series: 117: 012013.
Ferrari, A. M., Valenzano, L., Meyer, A., Orlando, R., Dovesi, R. (2009) Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra of Fe3Al2Si3O12Almandine. The Journal of Physical Chemistry A, 113 (42). 11289-11294 doi:10.1021/jp901993e
Demichelis, R, Noel, Y, Zicovich-Wilson, C M, Roetti, C, Valenzano, L, Dovesi, R (2008) Ab-initioquantum mechanical study of akdalaite (5Al2O3· H2O): structure and vibrational spectrum. Journal of Physics: Conference Series, 117. 12013pp. doi:10.1088/1742-6596/117/1/012013
Dovesi, R., De La Pierre, M., Ferrari, A. M., Pascale, F., Maschio, L., Zicovich-Wilson, C. M. (2011) The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study. American Mineralogist, 96 (11) 1787-1798 doi:10.2138/am.2011.3804
Valenzano, Loredana, Torres, Fernando J., Doll, Klaus, Pascale, Fabien, Zicovich-Wilson, Claudio M., Dovesi, Roberto (2006) Ab InitioStudy of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3Calcite. Zeitschrift für Physikalische Chemie, 220 (7). 893-912 doi:10.1524/zpch.2006.220.7.893
Pascale, Fabien, Zicovich-Wilson, Claudio M., Orlando, Roberto, Roetti, Carla, Ugliengo, Piero, Dovesi, Roberto (2005) Vibration Frequencies of Mg3Al2Si3O12Pyrope. An ab Initio Study with the CRYSTAL Code. The Journal of Physical Chemistry B, 109 (13). 6146-6152 doi:10.1021/jp050316z
 
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: 2026.6.5 15:07:09
Go to top of page