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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jul-2024 | /Ni_110/TS TS_OH+H__H2O | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -450.13096989; eV | |||
 | 27-Jul-2024 | /Ni_110/TS TS_COOH__CO+OH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -462.83449186; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_013/Ru_Fe_N_din6_s_c3_013 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.48262639; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c3_013/Rh_Fe_N_din6_s_c3_013 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.98989327; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Ethanethiol/top_Obr config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1126.05686531; eV | |||
 | 10-Jul-2023 | PtCl-keto2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1980.97205248; eV | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2111-1011+1101 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 9-Sep-2024 | /Ni/111/adsorption/slab wrong_vdw | Seemakurthi, Ranga Rohit | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -254.01272913; eV | |||
 | 27-Jul-2024 | /Ni_110/TS TS_CHO+H__CHOH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -459.04290798; eV | |||
 | 10-Jul-2023 | h-cl-PtCl-edge-co-hom | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2368.23496042; eV |
Results 78021-78030 of 104126 (Search time: 0.048 seconds).
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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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