Vote for your favorite mineral in #MinCup25! - Kosmochlor vs. Azurite
It's a battle of green vs blue as rare but vibrant chromium-bearing kosmochlor up against the deep blue copper alteration mineral azurite.
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

Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Devi, R. Niranjana, Soman, Sreejit (2022) Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations. Journal of Molecular Structure, 1267. Elsevier BV. 133633 doi:10.1016/j.molstruc.2022.133633

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleExperimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations
JournalJournal of Molecular Structure
AuthorsAl-Otaibi, Jamelah S.Author
Mary, Y. SheenaAuthor
Mary, Y. ShymaAuthor
Devi, R. NiranjanaAuthor
Soman, SreejitAuthor
Year2022 (November)Volume1267
PublisherElsevier BV
DOIdoi:10.1016/j.molstruc.2022.133633Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16615358Long-form Identifiermindat:1:5:16615358:3
GUID0
Full ReferenceAl-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Devi, R. Niranjana, Soman, Sreejit (2022) Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations. Journal of Molecular Structure, 1267. Elsevier BV. 133633 doi:10.1016/j.molstruc.2022.133633
Plain TextAl-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Devi, R. Niranjana, Soman, Sreejit (2022) Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations. Journal of Molecular Structure, 1267. Elsevier BV. 133633 doi:10.1016/j.molstruc.2022.133633
In(2022) Journal of Molecular Structure Vol. 1267. Elsevier BV

See Also

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

Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Acharjee, Nivedita, Soman, Sreejit (2023) Spectroscopic, reactivity analysis and docking studies of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione: DFT and MD simulations. Journal of Molecular Structure, 1274. Elsevier BV. 134418 doi:10.1016/j.molstruc.2022.134418
Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma (2022) Spectroscopic analyses on an azatricycloderivative by DFT with different solvents, reactivity analysis and MD simulations. Journal of Molecular Structure, 1260. 132845 doi:10.1016/j.molstruc.2022.132845
Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Krátký, Martin, Vinsova, Jarmila, Gawad, Jineetkumar, Gamberini, Maria Cristina (2023) SERS spectra of a bioactive carboximidamide derivative at different concentrations: Experimental and DFT investigations. Journal of Molecular Structure, 1276. Elsevier BV. 134754 doi:10.1016/j.molstruc.2022.134754
Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Yadav, Rohitash (2021) Structural and reactivity studies of pravadoline –An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation. Journal of Molecular Structure, 1245. 131074 doi:10.1016/j.molstruc.2021.131074
Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma (2022) Understanding the mechanism of thioguanine's binding to Ag6 and bimetallic (Ag3–Au3 and Ag3–Cu3) clusters. Journal of Molecular Structure, 1265. Elsevier BV. 133415 doi:10.1016/j.molstruc.2022.133415
Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Krátký, Martin, Vinsova, Jarmila, Gamberini, Maria Cristina (2023) SERS spectroscopy for the therapeutic N-butyl-2-isonicotinoylhydrazine-1-carboxamide in silver nanocolloids at different concentrations: Experimental and DFT investigations. Journal of Molecular Structure, 1277. Elsevier BV. 134905 doi:10.1016/j.molstruc.2023.134905
Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Krátký, Martin, Vinsova, Jarmila, Gamberini, Maria Cristina (2023) Concentration dependent SERS profile of p-tolyl 2-acetamido-3-(4-fluorophenyl)propanoate (AFP) in silver colloidal nanohydrosols: Experimental and DFT investigations. Journal of Molecular Structure, 1290. Elsevier BV. 135998 doi:10.1016/j.molstruc.2023.135998
Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Mondal, Asmita, Acharjee, Nivedita, Gawad, Jineetkumar (2023) Insights on adsorption properties of a DNA base, guanine on nano metal cages (Ag24/Au24/Cu24): DFT, SERS, NCI and solvent effects. Journal of Molecular Structure, 1285. Elsevier BV. 135541 doi:10.1016/j.molstruc.2023.135541
Al-Otaibi, Jamelah S., Sheena Mary, Y., Shyma Mary, Y., Panicker, C. Yohannan, Thomas, Renjith (2019) Cocrystals of pyrazinamide with p-toluenesulfonic and ferulic acids: DFT investigations and molecular docking studies. Journal of Molecular Structure, 1175. 916-926 doi:10.1016/j.molstruc.2018.08.055
Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Thomas, Renjith (2019) Quantum mechanical and photovoltaic studies on the cocrystals of hydrochlorothiazide with isonazid and malonamide. Journal of Molecular Structure, 1197. 719-726 doi:10.1016/j.molstruc.2019.07.110
Al-Otaibi, Jamelah S., Mary, Y.Sheena, Mary, Y.Shyma, Soman, Sreejit, Acharjee, Nivedita, B.Narayana, (2022) Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations. Chemical Physics Letters, 793. 139469pp. doi:10.1016/j.cplett.2022.139469
 
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 9, 2025 16:02:36
Go to top of page