Vote for your favorite mineral in #MinCup25! - Topaz vs. Kyanite
It's a battle of high-pressure colourful beauties of #topaz vs #kyanite. Which can stand the heat of round 1?
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

Wiberg, Kenneth B., Rablen, Paul R. (1993) Comparison of atomic charges derived via different procedures. Journal of Computational Chemistry, 14 (12). 1504-1518 doi:10.1002/jcc.540141213

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleComparison of atomic charges derived via different procedures
JournalJournal of Computational Chemistry
AuthorsWiberg, Kenneth B.Author
Rablen, Paul R.Author
Year1993 (December)Volume14
Issue12
PublisherWiley
DOIdoi:10.1002/jcc.540141213Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3146028Long-form Identifiermindat:1:5:3146028:2
GUID0
Full ReferenceWiberg, Kenneth B., Rablen, Paul R. (1993) Comparison of atomic charges derived via different procedures. Journal of Computational Chemistry, 14 (12). 1504-1518 doi:10.1002/jcc.540141213
Plain TextWiberg, Kenneth B., Rablen, Paul R. (1993) Comparison of atomic charges derived via different procedures. Journal of Computational Chemistry, 14 (12). 1504-1518 doi:10.1002/jcc.540141213
In(1993, December) Journal of Computational Chemistry Vol. 14 (12) Wiley

See Also

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

Merz, Kenneth M. (1992) Analysis of a large data base of electrostatic potential derived atomic charges. Journal of Computational Chemistry, 13 (6). 749-767 doi:10.1002/jcc.540130609
Besler, Brent H., Merz, Kenneth M., Kollman, Peter A. (1990) Atomic charges derived from semiempirical methods. Journal of Computational Chemistry, 11 (4). 431-439 doi:10.1002/jcc.540110404
Dixon, Steven L., Jurs, Peter C. (1993) Estimation of pKa for organic oxyacids using calculated atomic charges. Journal of Computational Chemistry, 14 (12). 1460-1467 doi:10.1002/jcc.540141208
Wiberg, Kenneth B., Rablen, Paul R. (1993) Origin of the stability of carbon tetrafluoride: negative hyperconjugation reexamined. Journal Of The American Chemical Society, 115 (2) 614-625 doi:10.1021/ja00055a034
Stouch, Terry R., Williams, Donald E. (1993) Conformational dependence of electrostatic potential-derived charges: Studies of the fitting procedure. Journal of Computational Chemistry, 14 (7). 858-866 doi:10.1002/jcc.540140711
Su, Zhengwei (1993) New method for the derivation of net atomic charges from the electrostatic potential. Journal of Computational Chemistry, 14 (9). 1036-1041 doi:10.1002/jcc.540140905
(1993) Masthead. Journal of Computational Chemistry, 14 (12). doi:10.1002/jcc.540141201
Tan, Jeffrey S., Boerrigter, Stephan X. M., Scaringe, Raymond P., Morris, Kenneth R. (2009) Application of error-ranked singular value decomposition for the determination of potential-derived atomic-centered point charges. Journal of Computational Chemistry, 30 (5). 733-742 doi:10.1002/jcc.21101
Tan, Jeffrey S., Boerrigter, Stephan X. M., Scaringe, Raymond P., Morris, Kenneth R. (2012) Core-shell potential-derived point charges. Journal of Computational Chemistry, 33 (9). 950-957 doi:10.1002/jcc.22920
Wiberg, Kenneth B., Rosenberg, Robert E., Rablen, Paul R. (1991) Butadiene. 2. Examination of the energetic preference for coplanarity of double bonds. Comparison of butadiene, acrolein, and vinylamine. Journal Of The American Chemical Society, 113 (8) 2890-2898 doi:10.1021/ja00008a016
Allinger, Norman L., Von R. Schleyer, Paul (1993) Editorial. Journal of Computational Chemistry, 14 (1). 1 doi:10.1002/jcc.540140102
 
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 Β© 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 13, 2025 18:01:27
Go to top of page