Vote for your favorite mineral in #MinCup25! - Titanite vs. Thortveitite
It's a pair of T-minerals with as versatile #titanite faces off against the home of rare earth elements #thortveitite.
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, Rui, Zhang, Jiaxing, Hou, Shimin, Qian, Zekan, Shen, Ziyong, Zhao, Xingyu, Xue, Zengquan (2007) A corrected NEGF+DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration. Chemical Physics, 336. 127-135 doi:10.1016/j.chemphys.2007.06.011

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleA corrected NEGF+DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration
JournalChemical Physics
AuthorsLi, RuiAuthor
Zhang, JiaxingAuthor
Hou, ShiminAuthor
Qian, ZekanAuthor
Shen, ZiyongAuthor
Zhao, XingyuAuthor
Xue, ZengquanAuthor
Year2007 (July)Volume336
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2007.06.011Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5961172Long-form Identifiermindat:1:5:5961172:9
GUID0
Full ReferenceLi, Rui, Zhang, Jiaxing, Hou, Shimin, Qian, Zekan, Shen, Ziyong, Zhao, Xingyu, Xue, Zengquan (2007) A corrected NEGF+DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration. Chemical Physics, 336. 127-135 doi:10.1016/j.chemphys.2007.06.011
Plain TextLi, Rui, Zhang, Jiaxing, Hou, Shimin, Qian, Zekan, Shen, Ziyong, Zhao, Xingyu, Xue, Zengquan (2007) A corrected NEGF+DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration. Chemical Physics, 336. 127-135 doi:10.1016/j.chemphys.2007.06.011
In(n.d.) Chemical Physics Vol. 336. Elsevier BV

See Also

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

Qian, Zekan, Hou, Shimin, Li, Rui, Shen, Ziyong, Zhao, Xingyu, Xue, Zengquan (2008) A Fast Matrix Inverse Algorithm for the NEGF + DFT Approach with Localized Basis Functions. Journal of Computational and Theoretical Nanoscience, 5 (4). 671-676 doi:10.1166/jctn.2008.035
Li, Rui, Hou, Shimin, Zhang, Jiaxing, Qian, Zekan, Shen, Ziyong, Zhao, Xingyu (2006) Analysis on the contribution of molecular orbitals to the conductance of molecular electronic devices. The Journal of Chemical Physics, 125 (19). 194113pp. doi:10.1063/1.2388272
Hou, Shimin, Li, Rui, Qian, Zekan, Zhang, Jiaxing, Shen, Ziyong, Zhao, Xingyu, Xue, Zenquan (2005) Evaluation of Basis Sets with 11-Electron Analytic Effective Core Potentials of Gold for Modeling Molecular Electronic Devices. The Journal of Physical Chemistry A, 109 (37). 8356-8360 doi:10.1021/jp051188h
Qian, Zekan, Li, Rui, Hou, Shimin, Xue, Zengquan, Sanvito, Stefano (2007) An efficient nonequilibrium Green’s function formalism combined with density functional theory approach for calculating electron transport properties of molecular devices with quasi-one-dimensional electrodes. The Journal of Chemical Physics, 127 (19). 194710pp. doi:10.1063/1.2804876
Qian, Zekan, Hou, Shimin, Ning, Jing, Li, Rui, Shen, Ziyong, Zhao, Xingyu, Xue, Zengquan (2007) First-principles calculation on the conductance of a single 1,4-diisocyanatobenzene molecule with single-walled carbon nanotubes as the electrodes. The Journal of Chemical Physics, 126 (8). 84705pp. doi:10.1063/1.2483760
Hou, Shimin, Shen, Ziyong, Zhang, Jiaxing, Zhao, Xingyu, Xue, Zengquan (2004) Ab initio calculations on the open end of single-walled BN nanotubes. Chemical Physics Letters, 393. 179-183 doi:10.1016/j.cplett.2004.06.014
Hou, Shimin, Ning, Jing, Shen, Ziyong, Zhao, Xingyu, Xue, Zengquan (2006) Influences of the molecule–electrode interface structure on the conducting characteristics of the gold-4,4 bipyridine-gold molecular junction. Chemical Physics, 327. 1-9 doi:10.1016/j.chemphys.2006.02.013
Hou, Shimin, Shen, Ziyong, Zhao, Xingyu, Xue, Zengquan (2003) Quantum chemistry study on the open end of single-walled carbon nanotubes. Chemical Physics Letters, 373. 308-313 doi:10.1016/s0009-2614(03)00588-8
Hou, Shimin, Chen, Yanqing, Shen, Xin, Li, Rui, Ning, Jing, Qian, Zekan, Sanvito, Stefano (2008) High transmission in ruthenium–benzene–ruthenium molecular junctions. Chemical Physics, 354. 106-111 doi:10.1016/j.chemphys.2008.09.013
Zhang, Ruoxing, Ma, Guohui, Li, Rui, Qian, Zekan, Shen, Ziyong, Zhao, Xingyu, Hou, Shimin, Sanvito, Stefano (2009) Effects of spin–orbit coupling on the conductance of molecules contacted with gold electrodes. Journal of Physics: Condensed Matter, 21 (33). 335301pp. doi:10.1088/0953-8984/21/33/335301
Qian, Zekan, Li, Rui, Zhao, Xingyu, Hou, Shimin, Sanvito, Stefano (2008) Conceptual molecular quantum phase transistor based on first-principles quantum transport calculations. Physical Review B, 78 (11) doi:10.1103/physrevb.78.113301
 
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 11, 2025 09:22:50
Go to top of page