Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_metal_ads MC2_diss_Ag_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -584.65232915; eV | |||
 | 23-Jul-2018 | /1butyne/Ni/100/1H C4H7T+HtoC4H8T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -281.35638091; eV | |||
 | 23-Jul-2018 | /1butyne/Ni/100/1H C4H7NT+H | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -281.74061402; eV | |||
 | 23-Jul-2018 | /1butyne/Ni/100/1H C4H7T+H | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -281.83610486; eV | |||
 | 8-Nov-2018 | /water/complexes aq-fenilomeauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -825.1547602; Eh | |||
 | 8-Nov-2018 | /water/complexes aq-fenilomeb3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -346.2327953; Eh | |||
 | 18-Sep-2019 | ads_o-din3-clean-ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2018.88273046; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/ts_calculation c2h6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -676.30328177; eV | |||
 | 2-Aug-2018 | MDsnap_trimer1_2000 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2221.69917518; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/h2 7 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.31166456; eV |
Results 10191-10200 of 104592 (Search time: 0.01 seconds).
Discover
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
- 3954 Copper
- next >