Gast ::
| Hauptseite > Publikationsdatenbank > Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) > print |
| Hauptseite > Publikationsdatenbank > Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) > print |
| 001 | 1016806 | ||
| 005 | 20240709112134.0 | ||
| 024 | 7 | _ | |a 10.26165/JUELICH-DATA/7H8VDF |2 doi |
| 037 | _ | _ | |a FZJ-2023-03790 |
| 100 | 1 | _ | |a Rudin, Stefan |0 P:(DE-Juel1)187105 |b 0 |e Corresponding author |u fzj |
| 245 | _ | _ | |a Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) |
| 260 | _ | _ | |c 2023 |b Jülich DATA |
| 336 | 7 | _ | |a MISC |2 BibTeX |
| 336 | 7 | _ | |a Dataset |b dataset |m dataset |0 PUB:(DE-HGF)32 |s 1696941336_320 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Chart or Table |0 26 |2 EndNote |
| 336 | 7 | _ | |a Dataset |2 DataCite |
| 336 | 7 | _ | |a DATA_SET |2 ORCID |
| 336 | 7 | _ | |a ResearchData |2 DINI |
| 520 | _ | _ | |a The ability of a hybrid density functional theory (DFT)-continuum solvation approach was tested to simulate processes relevant to sorption and crystal growth at the solid-water interface with the highest possible accuracy. The focus was on studying the nucleation of Ba2+ kinks at the (001) surface, which is relevant to barite growth. This dataset contains the relaxed structures including their final energy of all simulations performed to test and verify the method. |
| 536 | _ | _ | |a 1411 - Nuclear Waste Disposal (POF4-141) |0 G:(DE-HGF)POF4-1411 |c POF4-141 |f POF IV |x 0 |
| 536 | _ | _ | |a Verbundprojekt KRIMI: Kinetik der Radionuklidimmobilisierung durch endlagerrelevante Mischkristalle, Teilprojekt B (02NUK056B) |0 G:(BMBF)02NUK056B |c 02NUK056B |x 1 |
| 588 | _ | _ | |a Dataset connected to DataCite |
| 700 | 1 | _ | |a Kowalski, Piotr |0 P:(DE-Juel1)137024 |b 1 |u fzj |
| 700 | 1 | _ | |a Klinkenberg, Martina |0 P:(DE-Juel1)130364 |b 2 |u fzj |
| 700 | 1 | _ | |a Bornhake, Thomas |b 3 |
| 700 | 1 | _ | |a Bosbach, Dirk |0 P:(DE-Juel1)130324 |b 4 |u fzj |
| 700 | 1 | _ | |a Brandt, Felix |0 P:(DE-Juel1)144040 |b 5 |u fzj |
| 773 | _ | _ | |a 10.26165/JUELICH-DATA/7H8VDF |
| 909 | C | O | |o oai:juser.fz-juelich.de:1016806 |p VDB |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 0 |6 P:(DE-Juel1)187105 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 1 |6 P:(DE-Juel1)137024 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 2 |6 P:(DE-Juel1)130364 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 4 |6 P:(DE-Juel1)130324 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 5 |6 P:(DE-Juel1)144040 |
| 913 | 1 | _ | |a DE-HGF |b Forschungsbereich Energie |l Nukleare Entsorgung, Sicherheit und Strahlenforschung (NUSAFE II) |1 G:(DE-HGF)POF4-140 |0 G:(DE-HGF)POF4-141 |3 G:(DE-HGF)POF4 |2 G:(DE-HGF)POF4-100 |4 G:(DE-HGF)POF |v Nukleare Entsorgung |9 G:(DE-HGF)POF4-1411 |x 0 |
| 914 | 1 | _ | |y 2023 |
| 920 | 1 | _ | |0 I:(DE-Juel1)IEK-6-20101013 |k IEK-6 |l Nukleare Entsorgung |x 0 |
| 920 | 1 | _ | |0 I:(DE-Juel1)IEK-13-20190226 |k IEK-13 |l IEK-13 |x 1 |
| 980 | _ | _ | |a dataset |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-Juel1)IEK-6-20101013 |
| 980 | _ | _ | |a I:(DE-Juel1)IEK-13-20190226 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)IFN-2-20101013 |
| 981 | _ | _ | |a I:(DE-Juel1)IET-3-20190226 |
| 981 | _ | _ | |a I:(DE-Juel1)IET-3-20190226 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|