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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2024 | SP_tsc60cnrad_attack2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311+G(D,P) | - | |||
 | 6-Nov-2023 | /interface/adsorption/CHOCH2 hollow_1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -795.56129108; eV | |||
 | 6-Nov-2023 | /interface/adsorption/CHOCH2 hollow | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -795.41073402; eV | |||
 | 6-Nov-2023 | /interface/adsorption/CHO hollow_1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -778.98277271; eV | |||
 | 6-Nov-2023 | /interface/adsorption/CO2 bridge | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -782.58985963; eV | |||
 | 6-Nov-2023 | /interface/adsorption/CHO hollow | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -778.71641607; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ag/111 ag-4bN2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -211.71822749; eV | |||
 | 1-Jun-2024 | /Interfaces/In₂O₃-M/In₂O₃-Pd In₂O₃-Pd-1vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 1-Jun-2024 | /Interfaces/In₂O₃-M/In₂O₃-Pd In₂O₃-Pd-2vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 1-Jun-2024 | /Interfaces/In₂O₃-M/In₂O₃-Pd In₂O₃-Pd-3vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - |
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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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