Vote for your favorite mineral in #MinCup25! - Zunyite vs. Molybdenite
It's the visually-unmistakable #zunyite vs the physically funky #molybdenite.
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Earley, Clarke W. (1993) Use of effective core potentials forab initio calculations on molecular siloxanes and silicates. Journal of Computational Chemistry, 14 (2). 216-225 doi:10.1002/jcc.540140209

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleUse of effective core potentials forab initio calculations on molecular siloxanes and silicates
JournalJournal of Computational Chemistry
AuthorsEarley, Clarke W.Author
Year1993 (February)Volume14
Issue2
PublisherWiley
DOIdoi:10.1002/jcc.540140209Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3146046Long-form Identifiermindat:1:5:3146046:8
GUID0
Full ReferenceEarley, Clarke W. (1993) Use of effective core potentials forab initio calculations on molecular siloxanes and silicates. Journal of Computational Chemistry, 14 (2). 216-225 doi:10.1002/jcc.540140209
Plain TextEarley, Clarke W. (1993) Use of effective core potentials forab initio calculations on molecular siloxanes and silicates. Journal of Computational Chemistry, 14 (2). 216-225 doi:10.1002/jcc.540140209
In(1993, February) Journal of Computational Chemistry Vol. 14 (2) Wiley

See Also

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

Alkorta, Ibon, Villar, Hugo O., Arteca, Gustavo A. (1993) Comparative study betweenab initio and semiempirical electrostatic potentials on molecular surfaces. Journal of Computational Chemistry, 14 (5). 530-540 doi:10.1002/jcc.540140505
Sousa, C., Casanovas, J., Rubio, J., Illas, F. (1993) Madelung fields from optimized point charges forab initiocluster model calculations on ionic systems. Journal of Computational Chemistry, 14 (6). 680-684 doi:10.1002/jcc.540140608
Williams, Robert W., Lowrey, Alfred H. (1991) Effects of hydration on scale factors forab initio force constants. Journal of Computational Chemistry, 12 (6). 761-777 doi:10.1002/jcc.540120614
Rauhut, Guntram, Clark, Timothy (1993) Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations. Journal of Computational Chemistry, 14 (5). 503-509 doi:10.1002/jcc.540140502
Allinger, Norman L., Fan, Yi (1993) Molecular mechanics calculations (MM3) on sulfones. Journal of Computational Chemistry, 14 (6). 655-666 doi:10.1002/jcc.540140605
Ganesh, V., Kavathekar, Ritwik, Rahalkar, Anuja, Gadre, Shridhar R. (2008) WebProp: Web interface forab initio calculation of molecular one-electron properties. Journal of Computational Chemistry, 29 (3). 488-495 doi:10.1002/jcc.20802
Lee, Sang Yeon, Lee, Yoon Sup (1992) Kramers' restricted hartree?fock method for polyatomic molecules usingab initio relativistic effective core potentials with spin?orbit operators. Journal of Computational Chemistry, 13 (5). 595-601 doi:10.1002/jcc.540130509
Ford, George P., Wang, Bingze (1993) New approach to the rapid semiempirical calculation of molecular electrostatic potentials based on the am1 wave function: Comparison withab initio hf/6-31g* results. Journal of Computational Chemistry, 14 (9). 1101-1111 doi:10.1002/jcc.540140911
Eggenberger, Rolf, Gerber, Stefan, Huber, Hanspeter, Searles, Debra, Welker, Marc (1993) Use of molecular dynamics simulations withab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice. Journal of Computational Chemistry, 14 (12). 1553-1560 doi:10.1002/jcc.540141218
Po, Henry N., Freeman, Fillmore, Lee, Choonsun, Hehre, Warren J. (1993) Ab initio molecular orbital calculations for 3,6-dihydro-1,2-dithiin and 3,6-dihydro-1,2-dioxin. Journal of Computational Chemistry, 14 (11). 1376-1384 doi:10.1002/jcc.540141114
Alemán, Carlos, Luque, F.J., Orozco, M. (1993) Suitability of the PM3-derived molecular electrostatic potentials. Journal of Computational Chemistry, 14 (7). 799-808 doi:10.1002/jcc.540140706
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
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.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 12, 2025 20:53:48
Go to top of page