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Fox-Beyer, Brigitte S., van Wüllen, Christoph (2012) Theoretical modelling of the adsorption of thallium and element 113 atoms on gold using two-component density functional methods with effective core potentials. Chemical Physics, 395. 95-103 doi:10.1016/j.chemphys.2011.04.029

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Reference TypeJournal (article/letter/editorial)
TitleTheoretical modelling of the adsorption of thallium and element 113 atoms on gold using two-component density functional methods with effective core potentials
JournalChemical Physics
AuthorsFox-Beyer, Brigitte S.Author
van Wüllen, ChristophAuthor
Year2012 (February)Volume395
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2011.04.029Search in ResearchGate
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Mindat Ref. ID5962840Long-form Identifiermindat:1:5:5962840:0
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Full ReferenceFox-Beyer, Brigitte S., van Wüllen, Christoph (2012) Theoretical modelling of the adsorption of thallium and element 113 atoms on gold using two-component density functional methods with effective core potentials. Chemical Physics, 395. 95-103 doi:10.1016/j.chemphys.2011.04.029
Plain TextFox-Beyer, Brigitte S., van Wüllen, Christoph (2012) Theoretical modelling of the adsorption of thallium and element 113 atoms on gold using two-component density functional methods with effective core potentials. Chemical Physics, 395. 95-103 doi:10.1016/j.chemphys.2011.04.029
In(n.d.) Chemical Physics Vol. 395. Elsevier BV

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Mitin, Alexander V., van Wüllen, Christoph (2006) Two-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methods. The Journal of Chemical Physics, 124 (6). 64305pp. doi:10.1063/1.2165175
Zaitsevskii, Andréi, van Wüllen, Christoph, Rykova, Elena A., Titov, Anatoly V. (2010) Two-component relativistic density functional theory modeling of the adsorption of element 114(eka-lead) on gold. Physical Chemistry Chemical Physics, 12 (16). 4152pp. doi:10.1039/b923875a
Zaitsevskii, Andréi, van Wüllen, Christoph, Titov, Anatoly V. (2010) Communications: Adsorption of element 112 on the gold surface: Many-body wave function versus density functional theory. The Journal of Chemical Physics, 132 (8). 81102pp. doi:10.1063/1.3336403
van Wüllen, Christoph (2012) On the use of effective core potentials in the calculation of magnetic properties, such as magnetizabilites and magnetic shieldings. The Journal of Chemical Physics, 136 (11). 114110pp. doi:10.1063/1.3694535
van Wüllen, Christoph, Langermann, Norbert (2007) Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116. The Journal of Chemical Physics, 126 (11). 114106pp. doi:10.1063/1.2711197
Liu, Wenjian, van Wüllen, Christoph (2000) Comment on “Four-component relativistic density functional calculations of heavy diatomic molecules” [J. Chem. Phys. 112, 3499 (2000)]. The Journal of Chemical Physics, 113 (6). 2506-2507 doi:10.1063/1.482070
van Wüllen, Christoph (2005) Sixth-order Douglas–Kroll: two-component reference data for one-electron ions from through. Chemical Physics, 311. 105-112 doi:10.1016/j.chemphys.2004.10.010
Wüllen, Christoph van (2010) A Quasirelativistic Two-component Density Functional and Hartree-Fock Program. Zeitschrift für Physikalische Chemie, 224 (3). 413-426 doi:10.1524/zpch.2010.6114
DiLabio, Gino A. (2008) Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers. Chemical Physics Letters, 455. 348-353 doi:10.1016/j.cplett.2008.02.110
van Wüllen, Christoph (2009) On the eigenfunctions of the Douglas–Kroll operator. Chemical Physics, 356. 199-204 doi:10.1016/j.chemphys.2008.10.018
Zaitsevskii, Andréi, Titov, Anatoly V., Rusakov, Alexander A., van Wüllen, Christoph (2011) Ab initio study of element 113–gold interactions. Chemical Physics Letters, 508. 329-331 doi:10.1016/j.cplett.2011.04.062
 
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