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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2018 | /2butyne/Ni/100/1H C4H7NT+HtoC4H8trans | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -281.03610237; eV | |||
 | 23-Jul-2018 | /Surfaces Ni111-1H | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -250.18525787; eV | |||
 | 23-Jul-2018 | /Molecules n-butane | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -73.77033370; eV | |||
 | 23-Jul-2018 | /2butyne/Ni/100/1H C4H6toC4H7NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -277.75912996; eV | |||
 | 23-Jul-2018 | /2butyne/Ni/100/1H C4H7NT+HtoC4H8cis | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -281.45763567; eV | |||
 | 23-Jul-2018 | /2butyne/Ni/100/1H C4H7NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -277.91661694; eV | |||
 | 23-Jul-2018 | /2butyne/Ni/100/1H C4H8trans | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -281.57008839; eV | |||
 | 23-Jul-2018 | /2butyne/Pt/100/8H C4H7NTtoC4H8cis | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -330.92413120; eV | |||
 | 23-Jul-2018 | /2butyne/Pt/100/8H C4H7NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -331.58996814; eV | |||
 | 23-Jul-2018 | /1butyne/Pd/100/1H C4H6 | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -271.68544872; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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