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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Pd_tr_C4S1_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.14595914; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S2/Au_tr_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.20593676; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Rh_tr_C4S1_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.92875679; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S2/Cd_tr_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.56027754; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/os/0001 os-38Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -593.79304446; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S2/Ag_tr_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.44909137; eV | |||
 | 16-Jan-2026 | /BM_dataset/biomass/gas mol5 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -162.19930716; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25_react Au23Ag2ks_SR-SH_CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -523.80674425; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d1/Ru_sq_C5S2_d1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.26861066; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d1/Ni_sq_C5S2_d1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.50240226; eV |
Results 50161-50170 of 104124 (Search time: 0.029 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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