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 ChemistryMineral Visual ExplorerAdvanced 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 QuizTime Machine
Photo SearchPhoto GalleriesSearch by ColorPhoto Colour ExplorerNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Bučinský, Lukáš, Kucková, Lenka, Malček, Michal, Kožíšek, Jozef, Biskupič, Stanislav, Jayatilaka, Dylan, Büchel, Gabriel E., Arion, Vladimir B. (2014) Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points. Chemical Physics, 438. 37-47 doi:10.1016/j.chemphys.2014.04.013

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitlePicture change error in quasirelativistic electron/spin density, Laplacian and bond critical points
JournalChemical Physics
AuthorsBučinský, LukášAuthor
Kucková, LenkaAuthor
Malček, MichalAuthor
Kožíšek, JozefAuthor
Biskupič, StanislavAuthor
Jayatilaka, DylanAuthor
Büchel, Gabriel E.Author
Arion, Vladimir B.Author
Year2014 (June)Volume438
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2014.04.013Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5963712Long-form Identifiermindat:1:5:5963712:5
GUID0
Full ReferenceBučinský, Lukáš, Kucková, Lenka, Malček, Michal, Kožíšek, Jozef, Biskupič, Stanislav, Jayatilaka, Dylan, Büchel, Gabriel E., Arion, Vladimir B. (2014) Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points. Chemical Physics, 438. 37-47 doi:10.1016/j.chemphys.2014.04.013
Plain TextBučinský, Lukáš, Kucková, Lenka, Malček, Michal, Kožíšek, Jozef, Biskupič, Stanislav, Jayatilaka, Dylan, Büchel, Gabriel E., Arion, Vladimir B. (2014) Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points. Chemical Physics, 438. 37-47 doi:10.1016/j.chemphys.2014.04.013
In(n.d.) Chemical Physics Vol. 438. Elsevier BV

See Also

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

Bučinský, Lukáš, Malček, Michal, Biskupič, Stanislav, Jayatilaka, Dylan, Büchel, Gabriel E., Arion, Vladimir B. (2015) Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree–Fock level of theory. Computational and Theoretical Chemistry, 1065. 27-41 doi:10.1016/j.comptc.2015.04.019
Bučinský, Lukáš, Biskupič, Stanislav, Jayatilaka, Dylan (2010) Picture change error correction of radon atom electron density. The Journal of Chemical Physics, 133 (17). 174125pp. doi:10.1063/1.3489351
Malček, Michal, Bučinský, Lukáš, Biskupič, Stanislav, Jayatilaka, Dylan (2013) The quasirelativistic contact interaction and effective electron and spin densities at the nucleus: A model based on weighting the electron density with the finite Gaussian nucleus model. Chemical Physics Letters, 580. 152-159 doi:10.1016/j.cplett.2013.06.039
Bučinský, Lukáš, Biskupič, Stanislav, Jayatilaka, Dylan (2012) Study of the picture change error at the 2nd order Douglas Kroll Hess level of theory. Electron and spin density and structure factors of the Bis[bis(methoxycarbimido) aminato] copper (II) complex. Chemical Physics, 395. 44-53 doi:10.1016/j.chemphys.2011.04.026
Hudák, Martin, Jayatilaka, Dylan, Perašínová, Lucia, Biskupič, Stanislav, Kožíšek, Jozef, Bučinský, Lukáš (2010) X-ray constrained unrestricted Hartree–Fock and Douglas–Kroll–Hess wavefunctions. Acta Crystallographica Section A Foundations of Crystallography, 66 (1). 78-92 doi:10.1107/s0108767309038744
Dorotíková, Sandra, Plevová, Kristína, Bučinský, Lukáš, Malček, Michal, Herich, Peter, Kucková, Lenka, Bobeničová, Miroslava, Šoralová, Stanislava, Kožíšek, Jozef, Fronc, Marek, Milata, Viktor, Dvoranová, Dana (2014) Conformational, Spectroscopic, and Molecular Dynamics DFT Study of Precursors for New Potential Antibacterial Fluoroquinolone Drugs. The Journal of Physical Chemistry A, 118 (40). 9540-9551 doi:10.1021/jp506355f
Dorotíková, Sandra, Kucková, Lenka, Malček, Michal, Plevová, Kristína, Kožíšek, Jozef, Milata, Viktor, Dvoranová, Dana, Bučinský, Lukáš (2016) Joined X-ray, spectroscopic and theoretical study of potential antibacterial cyano group containing fluoroquinolone drugs precursors with the focus on the conformational behavior. Journal of Molecular Structure, 1125. 736-750 doi:10.1016/j.molstruc.2016.07.055
Kucková, Lenka, Bučinský, Lukáš, Kožíšek, Jozef (2017) Copper atom representation in charge density analysis of (5-chlorosalicylate)-(2,9-dimethylphenanthroline)-(aqua) copper complex: Experimental and theoretical study. Journal of Molecular Structure, 1135. 186-196 doi:10.1016/j.molstruc.2017.01.058
Bučinský, Lukas, Büchel, Gabriel E., Ponec, Robert, Rapta, Peter, Breza, Martin, Kožíšek, Jozef, Gall, Marian, Biskupič, Stanislav, Fronc, Marek, Schiessl, Katharina, Cuzan, Olesea, Prodius, Denis, Turta, Constantin, Shova, Sergiu, Zając, Dariusz A., Arion, Vladimir B. (2013) On the Electronic Structure ofmer,trans-[RuCl3(1H-indazole)2(NO)], a Hypothetical Metabolite of the Antitumor Drug Candidate KP1019: An Experimental and DFT Study. European Journal of Inorganic Chemistry, 2013 (14) 2505-2519 doi:10.1002/ejic.201201526
Malček, Michal, Vénosová, Barbora, Puškárová, Ingrid, Kožíšek, Jozef, Gall, Marián, Bučinský, Lukáš (2020) Coordination bonding in dicopper and dichromium tetrakis(μ‐acetato)‐diaqua complexes: Nature, strength, length, and topology. Journal of Computational Chemistry, 41 (7). 698-714 doi:10.1002/jcc.26121
Breza, Martin, Bučinský, Lukáš, Šoralová, Stanislava, Biskupič, Stanislav (2010) On the origin of the hemidirected geometry of tetracoordinated lead(II) compounds. Chemical Physics, 368. 14-19 doi:10.1016/j.chemphys.2009.12.003
 
and/or  
Mindat.org® is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization. Mindat® and mindat.org® are registered trademarks of the Hudson Institute of Mineralogy.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2026, 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 and Ida Chau.
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: June 7, 2026 23:15:54
Go to top of page