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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/Au₂-cystine/Au₂-cystine_S-Au-Au-S conf4a_a-Au₂-cysteine_S-Au-Au-S-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -511.36984684; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au₂-cystine/Au₂-cystine_S-Au-Au-S conf4c_b-Au₂-cysteine_S-Au-Au-S-s3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.53635733; eV | |||
| 24-Jul-2026 | /References L-cystine-solvent | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1442.95656913; Eh | |||
| 24-Jul-2026 | /References L-cysteine-solvent | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -721.612736254; Eh | |||
| 24-Jul-2026 | /References Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -135.560499312; Eh | |||
| 24-Jul-2026 | /References L-cysteine | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -79.07338152; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cysteine/Au-cysteine_S-Au conf1-2-Au-cysteine_S-Au-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -434.25088671; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cysteine/Au-cysteine_S-Au conf4-2-Au-cysteine_S-Au-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -433.87308878; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cysteine/Au-cysteine_S-Au conf0-2-Au-cysteine_S-Au-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -434.18137010; eV | |||
| 24-Jul-2026 | /Auₓ-chiral_inducers_deposition/Au-cysteine/Au-cysteine_S-Au conf2-2-Au-cysteine_S-Au-s3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -433.90181947; 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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