Vote for your favorite mineral in #MinCup25! - Baryte vs. Hematite
It's a heavyweight match between industrial powerhouses as soft #baryte competes against rusty red #hematite.
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

Stare, Jernej, Jezierska, Aneta, Ambrožič, Gabriela, Košir, Iztok J., Kidrič, Jurka, Koll, Aleksander, Mavri, Janez, Hadži, Dušan (2004) Density Functional Calculation of the 2D Potential Surface and Deuterium Isotope Effect on13C Chemical Shifts in Picolinic AcidN-Oxide. Comparison with Experiment. Journal Of The American Chemical Society, 126 (13) 4437-4443 doi:10.1021/ja021345f

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleDensity Functional Calculation of the 2D Potential Surface and Deuterium Isotope Effect on13C Chemical Shifts in Picolinic AcidN-Oxide. Comparison with Experiment
JournalJournal Of The American Chemical Society
AuthorsStare, JernejAuthor
Jezierska, AnetaAuthor
Ambrožič, GabrielaAuthor
Košir, Iztok J.Author
Kidrič, JurkaAuthor
Koll, AleksanderAuthor
Mavri, JanezAuthor
Hadži, DušanAuthor
Year2004 (April)Volume126
Issue13
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ja021345fSearch in ResearchGate
Generate Citation Formats
Mindat Ref. ID1625185Long-form Identifiermindat:1:5:1625185:8
GUID0
Full ReferenceStare, Jernej, Jezierska, Aneta, Ambrožič, Gabriela, Košir, Iztok J., Kidrič, Jurka, Koll, Aleksander, Mavri, Janez, Hadži, Dušan (2004) Density Functional Calculation of the 2D Potential Surface and Deuterium Isotope Effect on13C Chemical Shifts in Picolinic AcidN-Oxide. Comparison with Experiment. Journal Of The American Chemical Society, 126 (13) 4437-4443 doi:10.1021/ja021345f
Plain TextStare, Jernej, Jezierska, Aneta, Ambrožič, Gabriela, Košir, Iztok J., Kidrič, Jurka, Koll, Aleksander, Mavri, Janez, Hadži, Dušan (2004) Density Functional Calculation of the 2D Potential Surface and Deuterium Isotope Effect on13C Chemical Shifts in Picolinic AcidN-Oxide. Comparison with Experiment. Journal Of The American Chemical Society, 126 (13) 4437-4443 doi:10.1021/ja021345f
In(2004, April) Journal Of The American Chemical Society Vol. 126 (13) American Chemical Society (ACS)

See Also

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

Stare, Jernej, Panek, Jarosław, Eckert, Juergen, Grdadolnik, Jože, Mavri, Janez, Hadži, Dušan (2008) Proton Dynamics in the Strong Chelate Hydrogen Bond of Crystalline Picolinic AcidN-Oxide. A New Computational Approach and Infrared, Raman and INS Study. The Journal of Physical Chemistry A, 112 (7). 1576-1586 doi:10.1021/jp077107u
Panek, Jarosław, Stare, Jernej, Hadži, Dušan (2004) From the Isolated Molecule to Oligomers and the Crystal:  A Static Density Functional Theory and Car−Parrinello Molecular Dynamics Study of Geometry and Potential Function Modifications of the Short Intramolecular Hydrogen Bond in Picolinic AcidN-Oxide. The Journal of Physical Chemistry A, 108 (36). 7417-7423 doi:10.1021/jp0495794
Jezierska, Aneta, Panek, Jarosław J., Koll, Aleksander, Mavri, Janez (2007) Car-Parrinello simulation of an O–H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: Application to a Mannich base in solid state and in vacuum. The Journal of Chemical Physics, 126 (20). 205101pp. doi:10.1063/1.2736692
Došlić, Nadja, Stare, Jernej, Mavri, Janez (2001) Hydrogen bonding in picolinic acid N-oxide. Part II: A proposal for dissipative laser driven proton transfer dynamics. Chemical Physics, 269. 59-73 doi:10.1016/s0301-0104(01)00350-0
Prah, Alja, Ogrin, Peter, Mavri, Janez, Stare, Jernej (2020) Nuclear quantum effects in enzymatic reactions: simulation of the kinetic isotope effect of phenylethylamine oxidation catalyzed by monoamine oxidase A. Physical Chemistry Chemical Physics, 22 (13) 6838-6847 doi:10.1039/d0cp00131g
Balažic, Katja, Stare, Jernej, Mavri, Janez (2007) Infrared Spectrum of 4-Methoxypicolinic Acid N-Oxide:  Computation of Asymmetric O−H Stretching Band. Journal of Chemical Information and Modeling, 47 (3) 832-839 doi:10.1021/ci600491p
Pirc, Gordana, Stare, Jernej, Mavri, Janez (2010) Car–Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate. The Journal of Chemical Physics, 132 (22). 224506pp. doi:10.1063/1.3429251
Szczepaniak, Krystyna, Person, Willis B., Hadži, Dušan (2005) Experimental Matrix Isolation Study and Quantum-Mechanics-Based Normal-Coordinate Analysis of the Anharmonic Infrared Spectrum of Picolinic AcidN-Oxide. The Journal of Physical Chemistry A, 109 (30). 6710-6724 doi:10.1021/jp058089o
Filarowski, A., Koll, A., Rospenk, M., Krol-Starzomska, I., Hansen, P. E. (2005) Tautomerism of Sterically Hindered Schiff Bases. Deuterium Isotope Effects on13C Chemical Shifts. The Journal of Physical Chemistry A, 109 (20). 4464-4473 doi:10.1021/jp0445977
Panek, Jarosław J., Jezierska, Aneta, Mierzwicki, Krzysztof, Latajka, Zdzisław, Koll, Aleksander (2005) Molecular Modeling Study of Leflunomide and Its Active Metabolite Analogues. Journal of Chemical Information and Modeling, 45 (1) 39-48 doi:10.1021/ci049754d
Borštnar, Rok, Choudhury, Amrita Roy, Stare, Jernej, Novič, Marjana, Mavri, Janez (2010) Calculation of pKa values of carboxylic acids: Application to bilirubin. Journal of Molecular Structure: THEOCHEM, 947. 76-82 doi:10.1016/j.theochem.2010.01.043
 
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 19, 2025 23:15:02
Go to top of page