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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Jul-2026 | /Slabs Ag-1S-solvent-V | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -191.78012132; eV | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cystine/Au₂-cystine_S-Au-Au-OOC conf1a-2-Au-cysteine_S-Au-Au-OOC | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1714.23439115; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cystine/Au₂-cystine_S-Au-Au-OOC conf1c-2-Au-cysteine_S-Au-Au-OOC | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1714.23439159; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cystine/Au₂-cystine_S-Au-Au-OOC conf2b-2-Au-cysteine_S-Au-Au-OOC | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1714.22581068; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cystine/Au₂-cystine_S-Au-Au-OOC conf2a-2-Au-cysteine_S-Au-Au-OOC | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1714.21557139; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cystine/Au₂-cystine_S-Au-Au-OOC conf2b-Au-cysteine_S-Au-Au-OOC | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1714.21647573; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cystine/Au₂-cystine_S-Au-Au-S conf4a-2-Au-cysteine_S-Au-Au-S | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1714.19468363; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cystine/Au₂-cystine_S-Au-Au-S conf4a-Au-cysteine_S-Au-Au-S | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1714.19470008; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cystine/Au₂-cystine_S-Au-Au-S conf4c-Au-cysteine_S-Au-Au-S | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1714.19467742; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cystine/Au₂-cystine_Au-S-Au conf4b-2-Au-cysteine_Au-S-Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1714.18907247; Eh |
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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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