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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-cysteine/Au-cysteine_COO-Au conf6-2-Au-cysteine_COO-Au-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -432.49340239; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cysteine/Au-cysteine_COO-Au conf3-2-Au-cysteine_COO-Au-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -433.92785550; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cysteine/Au-cysteine_COO-Au conf1-2-Au-cysteine_COO-Au-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -433.94175949; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cysteine/Au-cysteine_COO-Au conf0-2-Au-cysteine_COO-Au-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -432.05566212; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cysteine/Au-cysteine_COO-Au conf2-2-Au-cysteine_COO-Au-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -433.92615086; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_COO-Au-OOC conf1-2-Au-cystine_COO-Au-OOC-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -511.21676474; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_COO-Au-OOC conf7-Au-cystine_COO-Au-OOC-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.46233404; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_COO-Au-OOC conf6-Au-cystine_COO-Au-OOC-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.64000953; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine-COO-Au conf10-2-Au-cystine_COO-Au-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.99944114; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine-COO-Au conf7-2-Au-cystine_COO-Au-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.91148721; 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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