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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 conf8-2-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 | - | -511.34692096; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_S-Au conf6-2-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 | - | -511.34568204; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_S-Au conf5-2-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 | - | -509.61797458; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_S-Au conf1-Au-cystine_S-Au-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -510.79230440; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_S-Au conf2-Au-cystine_S-Au-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -511.42299994; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_S-Au conf0-Au-cystine_S-Au-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.61487351; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_S-Au conf4-Au-cystine_S-Au-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.88101558; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_S-Au conf3-Au-cystine_S-Au-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -510.18153172; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au₂-cystine/Au₂-cystine_COO-Au-Au-OOC conf1b2_a-Au₂-cysteine_COO-Au-Au-OOC-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -510.74651941; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au₂-cystine/Au₂-cystine_COO-Au-Au-OOC conf1a_a-Au₂-cysteine_COO-Au-Au-OOC-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.30953039; 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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