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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din4_x2_c3_b_v2/Au_S_din4_x2_c3_b_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.75631599; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_b/Fe_S_din4_x2_c3_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.15700326; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_b/Rh_S_din4_x2_c3_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.28649518; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_b/Zn_S_din4_x2_c3_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.02277783; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C8H6O | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -515.59126023; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_b_v2/Cd_S_din4_x2_c3_b_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.21748196; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_b_v2/Ag_S_din4_x2_c3_b_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.05205187; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_b/Pt_S_din4_x2_c3_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.14479077; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_b/Ru_S_din4_x2_c3_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.82355805; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_a/Cu_S_din4_x2_c3_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.54120907; eV |
Results 39621-39630 of 104592 (Search time: 0.025 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
- 3954 Copper
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