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

Alkorta, Ibon, Popelier, Paul L. A. (2023) Linking the Interatomic Exchange-Correlation Energy to Experimental J-Coupling Constants. The Journal of Physical Chemistry A, 127 (2) 468-476 doi:10.1021/acs.jpca.2c07693

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleLinking the Interatomic Exchange-Correlation Energy to Experimental J-Coupling Constants
JournalThe Journal of Physical Chemistry A
AuthorsAlkorta, IbonAuthor
Popelier, Paul L. A.Author
Year2023 (January 19)Volume127
Issue2
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.2c07693Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID15677984Long-form Identifiermindat:1:5:15677984:7
GUID0
Full ReferenceAlkorta, Ibon, Popelier, Paul L. A. (2023) Linking the Interatomic Exchange-Correlation Energy to Experimental J-Coupling Constants. The Journal of Physical Chemistry A, 127 (2) 468-476 doi:10.1021/acs.jpca.2c07693
Plain TextAlkorta, Ibon, Popelier, Paul L. A. (2023) Linking the Interatomic Exchange-Correlation Energy to Experimental J-Coupling Constants. The Journal of Physical Chemistry A, 127 (2) 468-476 doi:10.1021/acs.jpca.2c07693
In(2023, January) The Journal of Physical Chemistry A Vol. 127 (2) American Chemical Society (ACS)

See Also

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

Alkorta, Ibon, Legon, Anthony (2023) Hydrogen-Bond Dissociation Energies from the Properties of Isolated Monomers. The Journal of Physical Chemistry A, 127 (21) 4715-4723 doi:10.1021/acs.jpca.3c02159
Brown, Matthew L., Skelton, Jonathan M., Popelier, Paul L. A. (2023) Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations. The Journal of Physical Chemistry A, 127 (7) 1702-1714 doi:10.1021/acs.jpca.2c06566
Alkorta, Ibon, Griffiths, Mark Z., Popelier, Paul L. A. (2013) Relationship between experimental pKavalues in aqueous solution and a gas phase bond length in bicyclo[2.2.2]octane and cubane carboxylic acids. Journal of Physical Organic Chemistry, 26 (10). 791-796 doi:10.1002/poc.3159
Hawe, Glenn I., Alkorta, Ibon, Popelier, Paul L. A. (2010) Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution. Journal of Chemical Information and Modeling, 50 (1) 87-96 doi:10.1021/ci900396k
Alkorta, Ibon, Elguero, José, Popelier, Paul L.A. (2020) A relative energy gradient (REG) study of the nitrogen inversion in N-substituted aziridines. Chemical Physics Letters, 758. 137927pp. doi:10.1016/j.cplett.2020.137927
Marín-Luna, Marta, Alkorta, Ibon, Elguero, José (2016) Cooperativity in Tetrel Bonds. The Journal of Physical Chemistry A, 120 (4). 648-656 doi:10.1021/acs.jpca.5b11876
Mó, Otilia, Montero-Campillo, M. Merced, Yåñez, Manuel, Alkorta, Ibon, Elguero, José (2023) Dispersion, Rehybridization, and Pentacoordination: Keys to Understand Clustering of Boron and Aluminum Hydrides and Halides. The Journal of Physical Chemistry A, 127 (28) American Chemical Society (ACS) 5860-5871 doi:10.1021/acs.jpca.3c02747
Del Bene, Janet E., Perera, S. Ajith, Bartlett, Rodney J., Alkorta, Ibon, Elguero, JosĂ© (2000) 4hJ(31P−31P) Coupling Constants through N−H+−N Hydrogen Bonds:  A Comparsion of Computed ab Initio and Experimental Data. The Journal of Physical Chemistry A, 104 (31). 7165-7166 doi:10.1021/jp001681n
Houston, Paul L. (2023) Autobiography of Paul L. Houston. The Journal of Physical Chemistry A, 127 (9) 2065-2067 doi:10.1021/acs.jpca.3c00580
Del Bene, Janet E., Elguero, JosĂ©, Alkorta, Ibon (2007) Probing P−H+−P Hydrogen Bonds:  Structures, Binding Energies, and Spin−Spin Coupling Constants. The Journal of Physical Chemistry A, 111 (17). 3416-3422 doi:10.1021/jp068695z
Del Bene, Janet E., Alkorta, Ibon, Elguero, José (2010) Ab Initio Study of Nonadditivity Effects: Spin−Spin Coupling Constants for Tetrafluoroethene in Ternary π Complexes. The Journal of Physical Chemistry A, 114 (10). 3713-3717 doi:10.1021/jp1003159
 
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: August 25, 2025 13:53:51
Go to top of page