Vote for your favorite mineral in #MinCup25! - Stibnite vs. Okenite
It's a battle of dark and light as soft, dramatic stibnite goes up against adorable cottonballs of Okenite.
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

Li, Linwei, Wu, Chengjun, Wang, Zhiqiang, Zhao, Lixia, Li, Zhen, Sun, Changshan, Sun, Tiemin (2015) Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of l-ornithine–l-aspartate. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 338-346 doi:10.1016/j.saa.2014.08.153

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleDensity functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of l-ornithine–l-aspartate
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsLi, LinweiAuthor
Wu, ChengjunAuthor
Wang, ZhiqiangAuthor
Zhao, LixiaAuthor
Li, ZhenAuthor
Sun, ChangshanAuthor
Sun, TieminAuthor
Year2015 (February)Volume136
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2014.08.153Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16396310Long-form Identifiermindat:1:5:16396310:9
GUID0
Full ReferenceLi, Linwei, Wu, Chengjun, Wang, Zhiqiang, Zhao, Lixia, Li, Zhen, Sun, Changshan, Sun, Tiemin (2015) Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of l-ornithine–l-aspartate. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 338-346 doi:10.1016/j.saa.2014.08.153
Plain TextLi, Linwei, Wu, Chengjun, Wang, Zhiqiang, Zhao, Lixia, Li, Zhen, Sun, Changshan, Sun, Tiemin (2015) Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of l-ornithine–l-aspartate. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 338-346 doi:10.1016/j.saa.2014.08.153
In(2015) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 136. Elsevier BV

See Also

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

Li, Linwei, Cai, Tiancheng, Wang, Zhiqiang, Zhou, Zhixu, Geng, Yiding, Sun, Tiemin (2014) Study on molecular structure, spectroscopic investigation (IR, Raman and NMR), vibrational assignments and HOMO–LUMO analysis of L-sodium folinate using DFT: A combined experimental and quantum chemical approach. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 120. 106-118 doi:10.1016/j.saa.2013.10.011
Wang, Zhiqiang, Chen, Jianchao, Li, Linwei, Zhou, Zhixu, Geng, Yiding, Sun, Tiemin (2015) Detailed structural study of β-artemether: Density functional theory (DFT) calculations of Infrared, Raman spectroscopy, and vibrational circular dichroism. Journal of Molecular Structure, 1097. 61-68 doi:10.1016/j.molstruc.2015.04.039
Li, Ran, Sui, Huimin, Liu, Peipie, Chen, Lei, Cheng, Jianbo, Zhao, Bing (2015) Vibrational spectroscopy and density functional theory study of ninhydrin. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 1642-1648 doi:10.1016/j.saa.2014.10.059
Mahalakshmi, G., Balachandran, V. (2014) Molecular structure, vibrational spectra (FTIR and FT Raman) and natural bond orbital analysis of 4-Aminomethylpiperidine: DFT study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 131. 587-598 doi:10.1016/j.saa.2014.04.154
Sylvestre, S., Sebastian, S., Edwin, S., Amalanathan, M., Ayyapan, S., Jayavarthanan, T., Oudayakumar, K., Solomon, S. (2014) Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of l-Asparagine Monohydrate by Density Functional Theory approach. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 133. 190-200 doi:10.1016/j.saa.2014.05.040
Porchelvi, E. Elamurugu, Muthu, S. (2015) Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, thermodynamic analysis and normal coordinate analysis of Salicylaldehyde p-methylphenylthiosemicarbazone by density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 134. 453-464 doi:10.1016/j.saa.2014.06.018
Prabavathi, N., Senthil Nayaki, N., Venkatram Reddy, B. (2015) Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3,6-dichloro-4-methylpyridazine and 3,6-dichloropyridazine-4-carboxylic acid by dft approach. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 1134-1148 doi:10.1016/j.saa.2014.09.137
Sajan, D., Joseph, Lynnette, Vijayan, N., Karabacak, M. (2011) Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of l-histidinium bromide monohydrate: A density functional theory. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 81 (1) 85-98 doi:10.1016/j.saa.2011.05.052
Edwin, Bismi, Amalanathan, M., Hubert Joe, I. (2012) Vibrational spectra and natural bond orbital analysis of organic crystal l-prolinium picrate. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 96. 10-17 doi:10.1016/j.saa.2012.04.062
Balachandran, V., Lakshmi, A., Janaki, A. (2011) Vibrational spectroscopic studies and Natural Bond Orbital analysis of 4,6-dichloro-2-(methylthio)pyrimidine based on density functional theory. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 81 (1) 1-7 doi:10.1016/j.saa.2011.02.011
Govindasamy, P., Gunasekaran, S., Ramkumaar, G.R. (2014) Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 130. 621-633 doi:10.1016/j.saa.2014.03.065
 
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 2, 2025 19:36:53
Go to top of page