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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2024 | /THF/CuI-NH3_anchoring/L2 L2 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1694.752390; eV | |||
 | 2-Dec-2024 | /THF/graphene graphene | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP | -1243.369291; eV | |||
 | 2-Dec-2024 | /THF/CuI-MeCN_complexes/L10 L10 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -735.329565; eV | |||
 | 2-Dec-2024 | /THF/CuI-NH3_complexes/L7 L7 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -720.330910; eV | |||
 | 2-Dec-2024 | /MeOH/CuI-NH3_complexes/L10 L10 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -718.424853; eV | |||
 | 2-Dec-2024 | /MeOH/CuI-MeCN_complexes/L10 L10 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -735.440469; eV | |||
 | 2-Dec-2024 | /THF/CuI-NH3_complexes/L2 L2 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -449.984198; eV | |||
 | 2-Dec-2024 | /THF/CuI-NH3_complexes/L10 L10 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -718.300815; eV | |||
 | 24-Jun-2026 | /MD/Cs/CO2 1.1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1783.36269209; eV | |||
| 24-Jun-2026 | /MD/Na/CO2 1.1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1782.23652906; eV |
Results 103521-103530 of 103542 (Search time: 0.057 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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