Vote for your favorite mineral in #MinCup25! - Paddlewheelite vs. Mannardite
It's a battle of the tiny as bright green #paddlewheelite goes up against jet black #mannardite. Both are small yet mighty minerals, but only one can win!
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

Bednarska, Joanna, Roztoczyńska, Agnieszka, Bartkowiak, Wojciech, Zaleśny, Robert (2013) Comparative assessment of density functionals for excited-state dipole moments. Chemical Physics Letters, 584. 58-62 doi:10.1016/j.cplett.2013.08.079

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleComparative assessment of density functionals for excited-state dipole moments
JournalChemical Physics Letters
AuthorsBednarska, JoannaAuthor
Roztoczyńska, AgnieszkaAuthor
Bartkowiak, WojciechAuthor
Zaleśny, RobertAuthor
Year2013 (October)Volume584
PublisherElsevier BV
DOIdoi:10.1016/j.cplett.2013.08.079Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5934905Long-form Identifiermindat:1:5:5934905:3
GUID0
Full ReferenceBednarska, Joanna, Roztoczyńska, Agnieszka, Bartkowiak, Wojciech, Zaleśny, Robert (2013) Comparative assessment of density functionals for excited-state dipole moments. Chemical Physics Letters, 584. 58-62 doi:10.1016/j.cplett.2013.08.079
Plain TextBednarska, Joanna, Roztoczyńska, Agnieszka, Bartkowiak, Wojciech, Zaleśny, Robert (2013) Comparative assessment of density functionals for excited-state dipole moments. Chemical Physics Letters, 584. 58-62 doi:10.1016/j.cplett.2013.08.079
In(n.d.) Chemical Physics Letters Vol. 584. Elsevier BV

See Also

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

Góra, Robert W., Zaleśny, Robert, Kozłowska, Justyna, Naciążek, Paulina, Roztoczyńska, Agnieszka, Strasburger, Krzysztof, Bartkowiak, Wojciech (2012) Electric dipole (hyper)polarizabilities of spatially confined LiH molecule. The Journal of Chemical Physics, 137 (9). 94307pp. doi:10.1063/1.4748144
Matczyszyn, Katarzyna, Olesiak-Banska, Joanna, Nakatani, Keitaro, Yu, Pei, Murugan, N. Arul, Zaleśny, Robert, Roztoczyńska, Agnieszka, Bednarska, Joanna, Bartkowiak, Wojciech, Kongsted, Jacob, Ågren, Hans, Samoć, Marek (2015) One- and Two-Photon Absorption of a Spiropyran–Merocyanine System: Experimental and Theoretical Studies. The Journal of Physical Chemistry B, 119 (4). 1515-1522 doi:10.1021/jp5071715
Czyżnikowska, Żaneta, Góra, Robert W., Zaleśny, Robert, Bartkowiak, Wojciech, Baranowska-Łączkowska, Angelika, Leszczynski, Jerzy (2013) The effect of intermolecular interactions on the electric dipole polarizabilities of nucleic acid base complexes. Chemical Physics Letters, 555. 230-234 doi:10.1016/j.cplett.2012.10.087
Kozłowska, Justyna, Schwilk, Max, Roztoczyńska, Agnieszka, Bartkowiak, Wojciech (2018) Assessment of DFT for endohedral complexes' dipole moment: PNO-LCCSD-F12 as a reference method. Physical Chemistry Chemical Physics, 20 (46). 29374-29388 doi:10.1039/c8cp05928d
Kaczmarek, Anna, Zaleśny, Robert, Bartkowiak, Wojciech (2007) On the influence of confinement effects on electric properties: An ab initio study. Chemical Physics Letters, 449. 314-318 doi:10.1016/j.cplett.2007.10.085
Bednarska, Joanna, Zaleśny, Robert, Wielgus, Małgorzata, Jędrzejewska, Beata, Puttreddy, Rakesh, Rissanen, Kari, Bartkowiak, Wojciech, Ågren, Hans, Ośmiałowski, Borys (2017) Two-photon absorption of BF2-carrying compounds: insights from theory and experiment. Physical Chemistry Chemical Physics, 19 (8). 5705-5708 doi:10.1039/c7cp00063d
Zaleśny, Robert, Bartkowiak, Wojciech, Champagne, Benoı̂t (2003) Ab initio calculations of doubly resonant sum-frequency generation second-order polarizabilities of LiH. Chemical Physics Letters, 380. 549-555 doi:10.1016/j.cplett.2003.09.042
Bartkowiak, Wojciech, Niewodniczański, Wawrzyniec, Misiaszek, Tomasz, Zaleśny, Robert (2005) First-order hyperpolarizability of pyridinium N-phenolate betaine dye: Ab initio study. Chemical Physics Letters, 411. 8-13 doi:10.1016/j.cplett.2005.06.004
Roztoczyńska, Agnieszka, Kozłowska, Justyna, Lipkowski, Paweł, Bartkowiak, Wojciech (2014) Does the spatial confinement influence the electric properties and cooperative effects of the hydrogen bonded systems? HCN chains as a case study. Chemical Physics Letters, 608. 264-268 doi:10.1016/j.cplett.2014.05.102
Zaleśny, Robert, Tian, Guangjun, Hättig, Christof, Bartkowiak, Wojciech, Ågren, Hans (2015) Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline. Journal of Computational Chemistry, 36 (15). 1124-1131 doi:10.1002/jcc.23903
Kozłowska, Justyna, Roztoczyńska, Agnieszka, Bartkowiak, Wojciech (2015) About diverse behavior of the molecular electric properties upon spatial confinement. Chemical Physics, 456. 98-105 doi:10.1016/j.chemphys.2014.12.003
 
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 16, 2025 22:59:05
Go to top of page