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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_S-Au conf6-Au-cystine_S-Au-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.65930476; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_S-Au conf9-Au-cystine_S-Au-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -510.12904048; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_S-Au conf7-Au-cystine_S-Au-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -510.36538620; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_COO-Au-S conf0-2-Au-cystine_COO-Au-S-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.66796442; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_COO-Au-S conf3-2-Au-cystine_COO-Au-S-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -511.66376787; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_COO-Au-S conf2-Au-cystine_COO-Au-S-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -511.02202556; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_COO-Au-S conf1-Au-cystine_COO-Au-S-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -511.56243474; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_COO-Au-S conf0-Au-cystine_COO-Au-S-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.96069618; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_COO-Au-S conf3-Au-cystine_COO-Au-S-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -511.26271952; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_COO-Au-S conf4-Au-cystine_COO-Au-S-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -510.61518564; eV |
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- 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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