Vote for your favorite mineral in #MinCup25! - Kosmochlor vs. Titanite
We're going for namesake-minerals as bright meteorite-derived green #kosmochlor is up against the wedge-shaped indicator mineral #titanite.
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

Kavathekar, Ritwik, Khire, Subodh, Ganesh, V., Rahalkar, Anuja P., Gadre, Shridhar R. (2009) WebMTA: A web-interface forab initiogeometry optimization of large molecules using molecular tailoring approach. Journal of Computational Chemistry, 30 (7). 1167-1173 doi:10.1002/jcc.21132

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleWebMTA: A web-interface forab initiogeometry optimization of large molecules using molecular tailoring approach
JournalJournal of Computational Chemistry
AuthorsKavathekar, RitwikAuthor
Khire, SubodhAuthor
Ganesh, V.Author
Rahalkar, Anuja P.Author
Gadre, Shridhar R.Author
Year2009 (May)Volume30
Issue7
PublisherWiley
DOIdoi:10.1002/jcc.21132Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3149557Long-form Identifiermindat:1:5:3149557:0
GUID0
Full ReferenceKavathekar, Ritwik, Khire, Subodh, Ganesh, V., Rahalkar, Anuja P., Gadre, Shridhar R. (2009) WebMTA: A web-interface forab initiogeometry optimization of large molecules using molecular tailoring approach. Journal of Computational Chemistry, 30 (7). 1167-1173 doi:10.1002/jcc.21132
Plain TextKavathekar, Ritwik, Khire, Subodh, Ganesh, V., Rahalkar, Anuja P., Gadre, Shridhar R. (2009) WebMTA: A web-interface forab initiogeometry optimization of large molecules using molecular tailoring approach. Journal of Computational Chemistry, 30 (7). 1167-1173 doi:10.1002/jcc.21132
In(2009, May) Journal of Computational Chemistry Vol. 30 (7) Wiley

See Also

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

Ganesh, V., Kavathekar, Ritwik, Rahalkar, Anuja, Gadre, Shridhar R. (2008) WebProp: Web interface forab initio calculation of molecular one-electron properties. Journal of Computational Chemistry, 29 (3). 488-495 doi:10.1002/jcc.20802
Rahalkar, Anuja P., Ganesh, V., Gadre, Shridhar R. (2008) Enabling ab initio Hessian and frequency calculations of large molecules. The Journal of Chemical Physics, 129 (23). 234101pp. doi:10.1063/1.2978387
GADRE, SHRIDHAR R., GANESH, V. (2006) MOLECULAR TAILORING APPROACH: TOWARDS PC-BASED AB INITIO TREATMENT OF LARGE MOLECULES. Journal of Theoretical and Computational Chemistry, 5. 835-855 doi:10.1142/s021963360600260x
Khire, Subodh S., Gurav, Nalini D., Nandi, Apurba, Gadre, Shridhar R. (2022) Enabling Rapid and Accurate Construction of CCSD(T)-Level Potential Energy Surface of Large Molecules Using Molecular Tailoring Approach. The Journal of Physical Chemistry A, 126 (8) 1458-1464 doi:10.1021/acs.jpca.2c00025
Elango, M., Subramanian, V., Rahalkar, Anuja P., Gadre, Shridhar R., Sathyamurthy, N. (2008) Structure, Energetics, and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach. The Journal of Physical Chemistry A, 112 (33). 7699-7704 doi:10.1021/jp802723e
Mahadevi, A. Subha, Rahalkar, Anuja P., Gadre, Shridhar R., Sastry, G. Narahari (2010) Ab initio investigation of benzene clusters: Molecular tailoring approach. The Journal of Chemical Physics, 133 (16). 164308pp. doi:10.1063/1.3494536
Babu, K., Gadre, Shridhar R. (2003) Ab initio quality one-electron properties of large molecules: Development and testing of molecular tailoring approach. Journal of Computational Chemistry, 24 (4). 484-495 doi:10.1002/jcc.10206
Ganesh, V., Dongare, Rameshwar K., Balanarayan, P., Gadre, Shridhar R. (2006) Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies. The Journal of Chemical Physics, 125 (10). 104109pp. doi:10.1063/1.2339019
Khire, Subodh S., Gadre, Shridhar R. (2023) Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2–body approach. Journal of Computational Chemistry, 44 (3) 261-267 doi:10.1002/jcc.26881
Ahirwar, Mini Bharati, Khire, Subodh S., Gadre, Shridhar R., Deshmukh, Milind M. (2024) Hydrogen bond energy estimation (H‐BEE) in large molecular clusters: A Python program for quantum chemical investigations. Journal of Computational Chemistry, 45 (5) 274-283 doi:10.1002/jcc.27237
Furtado, Jonathan P., Rahalkar, Anuja P., Shanker, Sudhanshu, Bandyopadhyay, Pradipta, Gadre, Shridhar R. (2012) Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring. The Journal of Physical Chemistry Letters, 3 (16). 2253-2258 doi:10.1021/jz300663u
 
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 21, 2025 07:04:57
Go to top of page